ALBERT — All Library Books, journals and Electronic Records Telegrafenberg

1

Unknown

Systematic calculation of threshold displacement energies: Case study in rutile (2012)

M. Robinson, N. A. Marks, K. R. Whittle, and G. R. Lumpkin

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-03-09

Description: Author(s): M. Robinson, N. A. Marks, K. R. Whittle, and G. R. Lumpkin A generalized and systematic method of calculating threshold displacement energies ( E d ) using molecular dynamics simulations has been developed and applied to rutile TiO 2 . Statistically representative results have been achieved through fine sampling of impact energy and trajectory for each atomic sp... [Phys. Rev. B 85, 104105] Published Thu Mar 08, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

2

Unknown

Configuration and binding energy of multiple hydrogen atoms trapped in monovacancy in bcc transition metals (2012)

Kazuhito Ohsawa, Keisuke Eguchi, Hideo Watanabe, Masatake Yamaguchi, and Masatoshi Yagi

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-03-09

Description: Author(s): Kazuhito Ohsawa, Keisuke Eguchi, Hideo Watanabe, Masatake Yamaguchi, and Masatoshi Yagi We present a first-principles study of stable configurations of single and multiple H atoms in a monovacancy in bcc transition metals and binding energies of the H atoms to the monovacancy. Typical bcc transition metals are group-V elements (V, Nb, and Ta), group-VI elements (Cr, Mo, and W), and Fe.... [Phys. Rev. B 85, 094102] Published Thu Mar 08, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

3

Unknown

First-principles study of the SiN_{x}/TiN(001) interface (2012)

Tobias Marten, Björn Alling, Eyvaz I. Isaev, Hans Lind, Ferenc Tasnádi, Lars Hultman, and Igor A. Abrikosov

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-03-09

Description: Author(s): Tobias Marten, Björn Alling, Eyvaz I. Isaev, Hans Lind, Ferenc Tasnádi, Lars Hultman, and Igor A. Abrikosov The structure of the SiN x tissue phase in superhard TiN/SiN x nanocomposites has been debated in the literature. We present a theoretical investigation of the possibility of crystalline and coherent (001) interfaces that satisfies the two necessary criteria, stability with respect to lattice vibratio... [Phys. Rev. B 85, 104106] Published Thu Mar 08, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

4

Unknown

Domain annihilation due to temperature and thickness gradients in single-crystal BaTiO_{3} (2012)

L. J. McGilly, T. L. Burnett, A. Schilling, M. G. Cain, and J. M. Gregg

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-02-25

Description: Author(s): L. J. McGilly, T. L. Burnett, A. Schilling, M. G. Cain, and J. M. Gregg The manner in which 90° ferroelectric-ferroelastic domains respond to changes in temperature has been mapped in BaTiO 3 single crystals using atomic force microscopy. Domain periodicity remains unaltered until approximately 2 °C below the Curie temperature ( T C ), whereupon domains coarsened dramatical... [Phys. Rev. B 85, 054113] Published Fri Feb 24, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

5

Unknown

^{4}He crystal quality and rotational response in a transparent torsional oscillator (2012)

A. D. Fefferman, X. Rojas, A. Haziot, S. Balibar, J. T. West, and M. H. W. Chan

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-03-14

Description: Author(s): A. D. Fefferman, X. Rojas, A. Haziot, S. Balibar, J. T. West, and M. H. W. Chan We have studied natural purity 4 He single crystals and polycrystals between 10 and 600 mK using a torsional oscillator with a 2 cm 3 rigid cell made of sapphire with a smooth geometry. As the temperature was lowered, we observed sample-dependent but reproducible resonant frequency shifts that could b... [Phys. Rev. B 85, 094103] Published Tue Mar 13, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

6

Unknown

Evidence of oxygen-dependent modulation in LuFe_{2}O_{4} (2012)

J. Bourgeois, M. Hervieu, M. Poienar, A. M. Abakumov, E. Elkaïm, M. T. Sougrati, F. Porcher, F. Damay, J. Rouquette, G. Van Tendeloo, A. Maignan, J. Haines, and C. Martin

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-02-07

Description: Author(s): J. Bourgeois, M. Hervieu, M. Poienar, A. M. Abakumov, E. Elkaïm, M. T. Sougrati, F. Porcher, F. Damay, J. Rouquette, G. Van Tendeloo, A. Maignan, J. Haines, and C. Martin A polycrystalline sample of LuFe 2 O 4 has been investigated by means of powder synchrotron x-ray and neutron diffraction and transmission electron microscopy (TEM), along with Mössbauer spectroscopy and transport and magnetic properties. A monoclinic distortion is unambiguously evidenced, and the crys... [Phys. Rev. B 85, 064102] Published Mon Feb 06, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

7

Unknown

First-principles study of structural and vibrational properties of SrZrO_{3} (2012)

Safari Amisi, Eric Bousquet, Karume Katcho, and Philippe Ghosez

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-02-16

Description: Author(s): Safari Amisi, Eric Bousquet, Karume Katcho, and Philippe Ghosez Using first-principles calculations, we investigate the electronic, structural, and vibrational properties of SrZrO 3 . We start from the high-symmetry cubic perovskite phase, for which the phonon dispersion curves are reported. We point out the coexistence of structural antiferrodistortive instabilit... [Phys. Rev. B 85, 064112] Published Wed Feb 15, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

8

Unknown

Pressure dependence of the monoclinic phase in (1−x)Pb(Mg_{1/3}Nb_{2/3})O_{3}-xPbTiO_{3} solid solutions (2012)

Muhtar Ahart, Stanislav Sinogeikin, Olga Shebanova, Daijo Ikuta, Zuo-Guang Ye, Ho-kwang Mao, R. E. Cohen, and Russell J. Hemley

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-12-27

Description: Author(s): Muhtar Ahart, Stanislav Sinogeikin, Olga Shebanova, Daijo Ikuta, Zuo-Guang Ye, Ho-kwang Mao, R. E. Cohen, and Russell J. Hemley We combine high-pressure x-ray diffraction, high-pressure Raman scattering, and optical microscopy to investigate a series of (1− x )Pb(Mg 1/3 Nb 2/3 )O 3 - x PbTiO 3 (PMN- x PT) solid solutions ( x =0.2, 0.3, 0.33, 0.35, 0.37, 0.4) in diamond anvil cells up to 20 GPa at 300 K. The Raman spectra show a peak center... [Phys. Rev. B 86, 224111] Published Wed Dec 26, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

9

Unknown

Defect stability in phase-field crystal models: Stacking faults and partial dislocations (2012)

Joel Berry, Nikolas Provatas, Jörg Rottler, and Chad W. Sinclair

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-12-28

Description: Author(s): Joel Berry, Nikolas Provatas, Jörg Rottler, and Chad W. Sinclair The primary factors controlling defect stability in phase-field crystal (PFC) models are examined, with illustrative examples involving several existing variations of the model. Guidelines are presented for constructing models with stable defect structures that maintain high numerical efficiency. Th... [Phys. Rev. B 86, 224112] Published Thu Dec 27, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

10

Unknown

Low-energy structures of zinc borohydride Zn(BH_{4})_{2} (2012)

Tran Doan Huan, Maximilian Amsler, Vu Ngoc Tuoc, Alexander Willand, and Stefan Goedecker

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-12-20

Description: Author(s): Tran Doan Huan, Maximilian Amsler, Vu Ngoc Tuoc, Alexander Willand, and Stefan Goedecker We present a systematic study of the low-energy structures of zinc borohydride, a crystalline material proposed for the purpose of hydrogen storage. In addition to previously proposed structures, many new low-energy structures of zinc borohydride are found by utilizing the minima-hopping method. We ... [Phys. Rev. B 86, 224110] Published Wed Dec 19, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

11

Unknown

Stress-induced solid flow drives surface nanopatterning of silicon by ion-beam irradiation (2012)

M. Castro, R. Gago, L. Vázquez, J. Muñoz-García, and R. Cuerno

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-12-20

Description: Author(s): M. Castro, R. Gago, L. Vázquez, J. Muñoz-García, and R. Cuerno Ion-beam sputtering (IBS) is known to produce surface nanopatterns over macroscopic areas on a wide range of materials. However, in spite of the technological potential of this route to nanostructuring, the physical process by which these surfaces self-organize remains poorly understood. We have per... [Phys. Rev. B 86, 214107] Published Wed Dec 19, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

12

Unknown

Discrete energy levels of bright solitons in lithium niobate ferroelectrics (2012)

Pradipta Giri, Kamal Choudhary, Arghya Dey, Arindam Biswas, Aniruddha Ghosal, and A. K. Bandyopadhyay

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-11-03

Description: Author(s): Pradipta Giri, Kamal Choudhary, Arghya Dey, Arindam Biswas, Aniruddha Ghosal, and A. K. Bandyopadhyay In the framework of a simple model of a one-dimensional array of a ferroelectric slab of domains, the polarization with time and space is explained by the Klein-Gordon equation. A perturbation of the K-G equation makes it possible to use this continuum model through a progressive-wave nonlinear Schr... [Phys. Rev. B 86, 184101] Published Thu Nov 01, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

13

Unknown

Effects of rare-earth ion size on the stability of the coherent Jahn-Teller distortions in undoped perovskite manganites (2012)

T. F. Seman, K. H. Ahn, T. Lookman, A. Saxena, A. R. Bishop, and P. B. Littlewood

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-11-13

Description: Author(s): T. F. Seman, K. H. Ahn, T. Lookman, A. Saxena, A. R. Bishop, and P. B. Littlewood We present a theoretical study on the relation between the size of the rare earth ion, often known as chemical pressure, and the stability of the coherent Jahn-Teller distortions in undoped perovskite manganites. Using a Keating model expressed in terms of atomic scale symmetry modes for a simplifie... [Phys. Rev. B 86, 184106] Published Mon Nov 12, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

14

Unknown

Neutron scattering study of ferroelectric Sn_{2}P_{2}S_{6} under pressure (2012)

P. Ondrejkovic, M. Kempa, Y. Vysochanskii, P. Saint-Grégoire, P. Bourges, K. Z. Rushchanskii, and J. Hlinka

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-12-08

Description: Author(s): P. Ondrejkovic, M. Kempa, Y. Vysochanskii, P. Saint-Grégoire, P. Bourges, K. Z. Rushchanskii, and J. Hlinka Ferroelectric phase transition in the semiconductor Sn 2 P 2 S 6 single crystal has been studied by means of neutron scattering in the pressure-temperature range adjacent to the anticipated tricritical Lifshitz point ( p ≈0.18 GPa, T ≈296 K). The observations reveal a direct ferroelectric-paraelectric phase... [Phys. Rev. B 86, 224106] Published Fri Dec 07, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

15

Unknown

Proton tunneling in phase IV of hydrogen and deuterium (2012)

Ross T. Howie, Thomas Scheler, Christophe L. Guillaume, and Eugene Gregoryanz

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-12-11

Description: Author(s): Ross T. Howie, Thomas Scheler, Christophe L. Guillaume, and Eugene Gregoryanz Using in situ optical spectroscopy we have investigated the temperature stability of the mixed atomic and molecular phases IV of dense deuterium and hydrogen. Through a series of low-temperature experiments at high pressures, we observe phase III-to-IV transformation, imposing constraints on the P-T ... [Phys. Rev. B 86, 214104] Published Mon Dec 10, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

16

Unknown

Influence of Ni on the lattice stability of Fe-Ni alloys at multimegabar pressures (2012)

O. Yu. Vekilova, S. I. Simak, A. V. Ponomareva, and I. A. Abrikosov

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-12-11

Description: Author(s): O. Yu. Vekilova, S. I. Simak, A. V. Ponomareva, and I. A. Abrikosov The lattice stability trends of the primary candidate for Earth's core material, the Fe-Ni alloy, were examined from first principles. We employed the exact muffin-tin orbital method (EMTO) combined with the coherent potential approximation (CPA) for the treatment of alloying effects. It was reveale... [Phys. Rev. B 86, 224107] Published Mon Dec 10, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

17

Unknown

Scaling coefficient for three-dimensional grain coalescence of ZnO on Si(111) (2012)

Marcel Ruth and Cedrik Meier

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-12-12

Description: Author(s): Marcel Ruth and Cedrik Meier Grain-rotation-induced coalescence is a well-known growth mechanism of granular/polycrystalline systems in two dimensions. In three-dimensional (3D) crystals there are more degrees of freedom, and influences of the substrate play an important role. In the present work we analyze the 3D coalescence o... [Phys. Rev. B 86, 224108] Published Tue Dec 11, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

18

Unknown

Nanoscale local structures of rhombohedral symmetry in the orthorhombic and tetragonal phases of BaTiO_{3} studied by convergent-beam electron diffraction (2012)

Kenji Tsuda, Rikiya Sano, and Michiyoshi Tanaka

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-12-18

Description: Author(s): Kenji Tsuda, Rikiya Sano, and Michiyoshi Tanaka The symmetries of the rhombohedral, orthorhombic, and tetragonal phases of barium titanate (BaTiO 3 ) are investigated using convergent-beam electron diffraction. Nanometer-sized local structures with rhombohedral symmetry are observed in both the orthorhombic and tetragonal phases. This indicates tha... [Phys. Rev. B 86, 214106] Published Mon Dec 17, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

19

Unknown

Equation of state of CH_{1.36}: First-principles molecular dynamics simulations and shock-and-release wave speed measurements (2012)

Sebastien Hamel, Lorin X. Benedict, Peter M. Celliers, M. A. Barrios, T. R. Boehly, G. W. Collins, Tilo Döppner, J. H. Eggert, D. R. Farley, D. G. Hicks, J. L. Kline, A. Lazicki, S. Le; Pape, A. J. Mackinnon, J. D. Moody, H. F. Robey, Eric Schwegler, and Philip A. Sterne

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-26

Description: Author(s): Sebastien Hamel, Lorin X. Benedict, Peter M. Celliers, M. A. Barrios, T. R. Boehly, G. W. Collins, Tilo Döppner, J. H. Eggert, D. R. Farley, D. G. Hicks, J. L. Kline, A. Lazicki, S. LePape, A. J. Mackinnon, J. D. Moody, H. F. Robey, Eric Schwegler, and Philip A. Sterne We report the computation and measurement of the equation of state of a plastic with composition CH 1.36 . The computational scheme employed is density functional theory based molecular dynamics, at the conditions: 1.8 g/cm 3 〈 ρ 〈10 g/cm 3 , and 4000 K 〈 T 〈 100 000 K. Experimental measurements ... [Phys. Rev. B 86, 094113] Published Tue Sep 25, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

20

Unknown

Ab initio continuum model for the influence of local stress on cross-slip of screw dislocations in fcc metals (2012)

Benjamín R. Ramírez, Nasr Ghoniem, and Giacomo Po

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-27

Description: Author(s): Benjamín R. Ramírez, Nasr Ghoniem, and Giacomo Po We develop a model of cross-slip in face-centered cubic (fcc) metals based on an extension of the Peierls-Nabarro representation of the dislocation core. The dissociated core is described by a group of parametric fractional Volterra dislocations, subject to their mutual elastic interaction and a lat... [Phys. Rev. B 86, 094115] Published Wed Sep 26, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

21

Unknown

Charge-ice dynamics in the negative thermal expansion material Cd(CN)_{2} (2012)

Vanessa E. Fairbank, Amber L. Thompson, Richard I. Cooper, and Andrew L. Goodwin

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-28

Description: Author(s): Vanessa E. Fairbank, Amber L. Thompson, Richard I. Cooper, and Andrew L. Goodwin We use variable-temperature (150–300 K) single-crystal x-ray diffraction to reexamine the interplay between structure and dynamics in the ambient phase of the isotropic negative thermal expansion (NTE) material Cd(CN) 2 . We find strong experimental evidence for the existence of low-energy vibrational... [Phys. Rev. B 86, 104113] Published Thu Sep 27, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

22

Unknown

High-pressure ionic and molecular phases of ammonia within density functional theory (2012)

Gareth I. G. Griffiths, R. J. Needs, and Chris J. Pickard

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-10-02

Description: Author(s): Gareth I. G. Griffiths, R. J. Needs, and Chris J. Pickard We have studied ammonia under pressure using density functional theory (DFT) methods. We have used four density functionals; the local density approximation (LDA) and Perdew-Burke-Ernzerhof (PBE) semilocal functionals, the PBE+G06 semilocal functional which includes an empirical dispersion correctio... [Phys. Rev. B 86, 144102] Published Mon Oct 01, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

23

Unknown

Bichiral structure of ferroelectric domain walls driven by flexoelectricity (2012)

P. V. Yudin, A. K. Tagantsev, E. A. Eliseev, A. N. Morozovska, and N. Setter

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-10-04

Description: Author(s): P. V. Yudin, A. K. Tagantsev, E. A. Eliseev, A. N. Morozovska, and N. Setter The influence of flexoelectric coupling on the internal structure of neutral domain walls in the tetragonal phase of perovskite ferroelectrics is studied. The effect is shown to lower the symmetry of 180 ∘ walls which are oblique with respect to the cubic crystallographic axes, while {100} and {110} ... [Phys. Rev. B 86, 134102] Published Wed Oct 03, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

24

Unknown

Sensitivity of the threshold displacement energy to temperature and time (2012)

M. Robinson, N. A. Marks, and G. R. Lumpkin

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-10-06

Description: Author(s): M. Robinson, N. A. Marks, and G. R. Lumpkin The impact of temperature and time scale on the threshold displacement energy ( E d ) has been investigated using molecular dynamics simulation. Employing a systematic approach to simulating low energy displacement cascades, defect formation probability has been quantified and precise values of E d have... [Phys. Rev. B 86, 134105] Published Fri Oct 05, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

25

Unknown

Freezing of the local dynamics in the relaxor ferroelectric [Pb(Zn_{1/3}Nb_{2/3})O_{3}]_{0.955}[PbTiO_{3}]_{0.045} (2012)

Zhijun Xu, Jinsheng Wen, E. Mamontov, C. Stock, P. M. Gehring, and Guangyong Xu

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-10-06

Description: Author(s): Zhijun Xu, Jinsheng Wen, E. Mamontov, C. Stock, P. M. Gehring, and Guangyong Xu We report measurements of the neutron diffuse scattering in a single crystal of the relaxor ferroelectric material 95.5%Pb(Zn 1/3 Nb 2/3 )O 3 -4.5%PbTiO 3 (PZN-4.5%PT). We show that the diffuse scattering at high temperatures has a quasielastic component with energy width ≳0.1 meV. On cooling the total dif... [Phys. Rev. B 86, 144106] Published Fri Oct 05, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

26

Unknown

Benchmark study for the application of density functional theory to the prediction of octahedral tilting in perovskites (2012)

P. García-Fernández, S. Ghosh, Niall J. English, and J. A. Aramburu

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-10-06

Description: Author(s): P. García-Fernández, S. Ghosh, Niall J. English, and J. A. Aramburu The results of a systematic study of octahedral tilting in oxo- and fluoroperovskites by density functional theory (DFT) calculations are presented and discussed. Eleven perovskites displaying different structural, magnetic, and metallic properties have been studied by means of nine exchange-correla... [Phys. Rev. B 86, 144107] Published Fri Oct 05, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

27

Unknown

Magnéli-like phases in epitaxial anatase TiO_{2} thin films (2012)

R. Ciancio, E. Carlino, G. Rossi, C. Aruta, U. Scotti di Uccio, A. Vittadini, and A. Selloni

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-22

Description: Author(s): R. Ciancio, E. Carlino, G. Rossi, C. Aruta, U. Scotti di Uccio, A. Vittadini, and A. Selloni Using high-resolution transmission electron microscopy and image simulation techniques in combination with ab initio calculations, we show the existence of two different superlattices of crystallographic shear planes, analogous to the Magnéli phases of rutile, in oxygen-deficient films of anatase Ti... [Phys. Rev. B 86, 104110] Published Fri Sep 21, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

28

Unknown

Random lattice deformations in rare-earth-doped cubic hexafluoroelpasolites: High-resolution optical spectroscopy and theoretical studies (2012)

B. Z. Malkin, D. S. Pytalev, M. N. Popova, E. I. Baibekov, M. L. Falin, K. I. Gerasimov, and N. M. Khaidukov

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-10-12

Description: Author(s): B. Z. Malkin, D. S. Pytalev, M. N. Popova, E. I. Baibekov, M. L. Falin, K. I. Gerasimov, and N. M. Khaidukov High-resolution Fourier spectroscopy is used to study the low-temperature (3–10 K) optical absorption spectra of Cs 2 NaYF 6 and Cs 2 NaScF 6 crystals doped with rare-earth ions, which substitute for Y 3+ or Sc 3+ ions at sites with cubic O h symmetry. Splitting of some absorption lines corresponding to doub... [Phys. Rev. B 86, 134110] Published Thu Oct 11, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

29

Unknown

Role of the illumination spatial-frequency spectrum for ptychography (2012)

Manuel Guizar-Sicairos, Mirko Holler, Ana Diaz, Joan Vila-Comamala, Oliver Bunk, and Andreas Menzel

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-25

Description: Author(s): Manuel Guizar-Sicairos, Mirko Holler, Ana Diaz, Joan Vila-Comamala, Oliver Bunk, and Andreas Menzel We demonstrate how the spatial-frequency spectrum of the x-ray illumination affects the reconstruction signal-to-noise ratio and resolution of ptychographic imaging. The spatial-frequency spectrum of a focused x-ray probe is enhanced by partially clipping the beam with an aperture near its focus. Th... [Phys. Rev. B 86, 100103] Published Mon Sep 24, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

30

Unknown

Sequential multiscale modelling of SiC/Al nanocomposites reinforced with WS_{2} nanoparticles under static loading (2012)

E. I. Volkova, I. A. Jones, R. Brooks, Y. Zhu, and E. Bichoutskaia

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-25

Description: Author(s): E. I. Volkova, I. A. Jones, R. Brooks, Y. Zhu, and E. Bichoutskaia The mechanical behavior of SiC/Al nanocomposites reinforced with inorganic fullerene IF-WS 2 nanoparticles has been studied under static loading conditions. Density functional theory calculations, in conjunction with the finite strain method, have been undertaken to provide a complete set of elastic ... [Phys. Rev. B 86, 104111] Published Mon Sep 24, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

31

Unknown

Ab initio prediction of pressure-induced structural phase transitions of CrVO_{4}-type orthophosphates (2012)

S López-Moreno and D. Errandonea

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-26

Description: Author(s): S López-Moreno and D. Errandonea In this work we present a theoretical study of structural stability of CrVO 4 -type orthophosphates InPO 4 and TiPO 4 at ambient and high pressures. Total energy calculations and lattice dynamics were used to obtain structural and vibrational properties of these compounds. Also, we have studied at ambie... [Phys. Rev. B 86, 104112] Published Tue Sep 25, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

32

Unknown

Metal-insulator transition in epitaxial VO_{2} thin films on TiO_{2} (100) (2012)

Xing Zhong, P. Le; Clair, Sanjoy K. Sarker, and Arunava Gupta

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-27

Description: Author(s): Xing Zhong, P. LeClair, Sanjoy K. Sarker, and Arunava Gupta We performed detailed resistivity and impedance spectroscopy studies of epitaxial (100) VO 2 films. As the metal-insulator transition (MIT) is approached from below, the dielectric constant collapses concomitantly with a sharp increase in conductivity, revealing the coexistence of metallic and insula... [Phys. Rev. B 86, 094114] Published Wed Sep 26, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

33

Unknown

Defect energetics in LaAlO_{3} polymorphs: A first-principles study (2012)

Takashi Yamamoto and Teruyasu Mizoguchi

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-29

Description: Author(s): Takashi Yamamoto and Teruyasu Mizoguchi Formation energies of intrinsic defects in rhombohedral and cubic LaAlO 3 were calculated using a first-principles projector augmented wave method based on the density functional theory. Defect energetics of single-atom vacancies, partial and full Schottky defects, and antisite cationic defects were ... [Phys. Rev. B 86, 094117] Published Fri Sep 28, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

34

Unknown

Resonant x-ray scattering from chiral materials: α-quartz and α-berlinite (2012)

Jun-ichi Igarashi and Manabu Takahashi

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-29

Description: Author(s): Jun-ichi Igarashi and Manabu Takahashi We study the resonant x-ray scattering at Si and Al K-edges from chiral materials, α -quartz and α -berlinite. We derive the general form of the scattering matrix for the dipole transition by summing up the local scattering matrices which satisfy the symmetry requirement. The oscillation term is obtai... [Phys. Rev. B 86, 104116] Published Fri Sep 28, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

35

Unknown

Off-center impurities in a robust ferroelectric material: Case of Li in KNbO_{3} (2012)

R. Machado, M. Sepliarsky, and M. G. Stachiotti

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-29

Description: Author(s): R. Machado, M. Sepliarsky, and M. G. Stachiotti The influence of Li impurities on the phase transition sequence of KNbO 3 is investigated using an atomistic model with parameters fitted to first-principles calculations. We find that the replacement of K by Li ions increases local electric dipoles due to a large Li off-centering along [001] directi... [Phys. Rev. B 86, 094118] Published Fri Sep 28, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

36

Unknown

Fano resonance in atomic-resolution spectroscopic imaging of solids (2012)

C. Dwyer, H. L. Xin, and D. A. Muller

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-29

Description: Author(s): C. Dwyer, H. L. Xin, and D. A. Muller We report direct evidence of Fano resonances in atomic-resolution imaging of a crystalline material using a focused electron beam. Spectroscopic images of DyScO 3 that are derived from the Fano resonance in the Dy- N 4,5 spectrum can exhibit unexpected atomic-scale contrast, markedly different from non... [Phys. Rev. B 86, 094119] Published Fri Sep 28, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

37

Unknown

Phase transition in GeF_{2} driven by change of type of intermolecular interaction (2012)

Denis Usvyat, Congling Yin, Gero Wälz, Claus Mühle, Martin Schütz, and Martin Jansen

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-08-02

Description: Author(s): Denis Usvyat, Congling Yin, Gero Wälz, Claus Mühle, Martin Schütz, and Martin Jansen A first-order phase transition from the low-temperature P2 1 2 1 2 1 ( α ) phase to the high-temperature Pnma ( β ) phase of the GeF 2 crystal is studied experimentally and theoretically. GeF 2 consists of covalently bonded chains, which arrange to the three-dimensional crystal due to noncovalent intermolecula... [Phys. Rev. B 86, 054102] Published Wed Aug 01, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

38

Unknown

First-principles study of hydrogen ordering in lanthanum hydride and its effect on the metal-insulator transition (2012)

Tobias C. Kerscher, Gunther Schöllhammer, Peter Herzig, Walter Wolf, Raimund Podloucky, and Stefan Müller

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-07-14

Description: Author(s): Tobias C. Kerscher, Gunther Schöllhammer, Peter Herzig, Walter Wolf, Raimund Podloucky, and Stefan Müller We discuss the structural details and the ordering of hydrogen in LaH x for 2⩽ x ⩽3 . To this end, we combine first-principles calculations with the cluster-expansion method. This approach allows us to follow the H occupation of the interstitial sites within the face-centered cubic matrix of La atoms. W... [Phys. Rev. B 86, 014107] Published Fri Jul 13, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

39

Unknown

Amorphous to crystalline phase transition in carbon induced by intense femtosecond x-ray free-electron laser pulses (2012)

J. Gaudin et al.

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-07-12

Description: Author(s): J. Gaudin et al. We present the results of an experiment where amorphous carbon undergoes a phase transition induced by femtosecond 830 eV x-ray free-electron laser pulses. The phase transition threshold fluence is found to be 282 ± 11 mJ/cm 2 . Atomic force microscopy, photoelectron microscopy, and micro-Raman spectr... [Phys. Rev. B 86, 024103] Published Wed Jul 11, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

40

Unknown

Ab initio study revealing a layered structure in hydrogen-rich KH_{6} under high pressure (2012)

Dawei Zhou, Xilian Jin, Xing Meng, Gang Bao, Yanming Ma, Bingbing Liu, and Tian Cui

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-07-31

Description: Author(s): Dawei Zhou, Xilian Jin, Xing Meng, Gang Bao, Yanming Ma, Bingbing Liu, and Tian Cui By adding small amounts of potassium to hydrogen, the energetically preferred compound KH 6 forms above 70 GPa and metalizes within 166 GPa. Two-layered C 2/ m and C 2/ c structures of KH 6 discovered here contain H 2 and H 3 units under high pressure. The metallic C 2/ c phase is found to be a one-dimensiona... [Phys. Rev. B 86, 014118] Published Mon Jul 30, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

41

Unknown

First-principles study of phase stability of Ti_{2}N under pressure (2012)

V. I. Ivashchenko, P. E. A. Turchi, V. I. Shevchenko, and E. I. Olifan

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-08-17

Description: Author(s): V. I. Ivashchenko, P. E. A. Turchi, V. I. Shevchenko, and E. I. Olifan A first-principles study of phase stability of various phases of Ti 2 N under normal conditions and as a function of pressure was carried out. Among the ε and δ′phases of Ti 2 N that are observed experimentally, ε-Ti 2 N is the most stable. The δ′ phase can only exist at high temperature due to the soft a... [Phys. Rev. B 86, 064109] Published Thu Aug 16, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

42

Unknown

Ab initio formation volume of charged defects (2012)

Fabien Bruneval and Jean-Paul Crocombette

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-10-16

Description: Author(s): Fabien Bruneval and Jean-Paul Crocombette When the formation volume of charged defects is evaluated by a straightforward cell minimization, the obtained ab initio formation volume is affected by a bias. Furthermore, the error does not vanish with increasing supercell sizes. The quantity to be minimized with respect to volume is not the defe... [Phys. Rev. B 86, 140103] Published Mon Oct 15, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

43

Unknown

LiB and its boron-deficient variants under pressure (2012)

Andreas Hermann, Ainhoa Suarez-Alcubilla, Idoia G. Gurtubay, Li-Ming Yang, Aitor Bergara, N. W. Ashcroft, and Roald Hoffmann

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-10-16

Description: Author(s): Andreas Hermann, Ainhoa Suarez-Alcubilla, Idoia G. Gurtubay, Li-Ming Yang, Aitor Bergara, N. W. Ashcroft, and Roald Hoffmann Results of computational investigations of the structural and electronic properties of the ground states of binary compounds LiB x with 0.67 ≤ x ≤ 1.00 under pressure are reported. Structure predictions based on evolutionary algorithms and particle swarm optimization reveal that with increasing press... [Phys. Rev. B 86, 144110] Published Mon Oct 15, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

44

Unknown

Polycrystalline iron under compression: Plasticity and phase transitions (2012)

Nina Gunkelmann, Eduardo M. Bringa, Keonwook Kang, Graeme J. Ackland, Carlos J. Ruestes, and Herbert M. Urbassek

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-10-17

Description: Author(s): Nina Gunkelmann, Eduardo M. Bringa, Keonwook Kang, Graeme J. Ackland, Carlos J. Ruestes, and Herbert M. Urbassek Iron undergoes a bcc to close-packed structural phase transition under pressure, at around 13 GPa, as shown by diamond anvil and shock experiments. Atomistic simulations have been able to provide insights into the transition, but without any plasticity occurring before the phase change, in single cr... [Phys. Rev. B 86, 144111] Published Tue Oct 16, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

45

Unknown

Nucleus-driven crystallization of amorphous Ge_{2}Sb_{2}Te_{5}: A density functional study (2012)

J. Kalikka, J. Akola, J. Larrucea, and R. O. Jones

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-10-23

Description: Author(s): J. Kalikka, J. Akola, J. Larrucea, and R. O. Jones Early stages of nucleus-driven crystallization of the prototype phase change material Ge 2 Sb 2 Te 5 have been studied by density functional/molecular dynamics simulations for amorphous samples (460 and 648 atoms) at 500, 600, and 700 K. All systems assumed a fixed cubic seed of 58 atoms and 6 vacancies.... [Phys. Rev. B 86, 144113] Published Mon Oct 22, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

46

Unknown

Ab initio thermodynamics of intrinsic oxygen vacancies in ceria (2012)

Chirranjeevi Balaji Gopal and Axel van de Walle

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-10-24

Description: Author(s): Chirranjeevi Balaji Gopal and Axel van de Walle Nonstoichiometric ceria(CeO 2− δ ) is a candidate reaction medium to facilitate two-step water splitting cycles and generate hydrogen. Improving upon its thermodynamic suitability through doping requires an understanding of its vacancy thermodynamics. Using density functional theory (DFT) calculations ... [Phys. Rev. B 86, 134117] Published Tue Oct 23, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

47

Unknown

Epitaxial short-period PbTiO_{3}/BiFeO_{3} superlattices studied by first-principles calculations (2012)

Yurong Yang, Massimiliano Stengel, Wei Ren, X. H. Yan, and L. Bellaiche

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-10-24

Description: Author(s): Yurong Yang, Massimiliano Stengel, Wei Ren, X. H. Yan, and L. Bellaiche First-principles calculations are used to predict properties of (001) epitaxial, short-period PbTiO 3 /BiFeO 3 superlattices (SL) as a function of the in-plane lattice constant. These heterostructures exhibit original phenomena, such as three strain-driven isostructural phase transitions (two being of ... [Phys. Rev. B 86, 144114] Published Tue Oct 23, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

48

Unknown

Phase diagram of mixed Cu(In_{x}Cr_{1−x})P_{2}S_{6} crystals (2012)

A. Dziaugys, V. V. Shvartsman, J. Macutkevic, J. Banys, Yu. Vysochanskii, and W. Kleemann

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-04-17

Description: Author(s): A. Dziaugys, V. V. Shvartsman, J. Macutkevic, J. Banys, Yu. Vysochanskii, and W. Kleemann Mixed Cu(In x Cr 1− x )P 2 S 6 crystals of ferrielectric CuInP 2 S 6 and antiferroelectric CuCrP 2 S 6 were investigated by means of broadband dielectric spectroscopy (10 mHz–3 GHz), for several values of x . The phase boundary between the ferrielectric phase and the dipolar glass state was found to lie between 0... [Phys. Rev. B 85, 134105] Published Mon Apr 16, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

49

Unknown

Structure and dynamics in amorphous tellurium and Te_{n} clusters: A density functional study (2012)

J. Akola and R. O. Jones

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-04-10

Description: Author(s): J. Akola and R. O. Jones Density functional/molecular dynamics simulations have been performed on amorphous tellurium (a melt-quenched sample of 343 atoms at 300 K) and on Te clusters with up to 16 atoms. The former extend our calculations on liquid Te at 560, 625, 722, and 970 K [ Phys. Rev. B 81 094202 (2010) ]. We discus... [Phys. Rev. B 85, 134103] Published Mon Apr 09, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

50

Unknown

Fragile-strong behavior in the As_{x}Se_{1−x} glass forming system in relation to structural dimensionality (2012)

Guang Yang, Ozgur Gulbiten, Yann Gueguen, Bruno Bureau, Jean-Christophe Sangleboeuf, Claire Roiland, Ellyn A. King, and Pierre Lucas

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-04-11

Description: Author(s): Guang Yang, Ozgur Gulbiten, Yann Gueguen, Bruno Bureau, Jean-Christophe Sangleboeuf, Claire Roiland, Ellyn A. King, and Pierre Lucas A series of physical properties have been measured throughout and above the glass transition for the whole As x Se 1− x system, including the activation for viscous flow E η , the activation energy for enthalpy relaxation E H , and the activation energy for structural relaxation E a obtained by specific heat... [Phys. Rev. B 85, 144107] Published Tue Apr 10, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

51

Unknown

Compressibility and structural stability of ultra-incompressible bimetallic interstitial carbides and nitrides (2012)

D. Errandonea, J. Ruiz-Fuertes, J. A. Sans, D. Santamaría-Perez, O. Gomis, A. Gómez, and F. Sapiña

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-04-07

Description: Author(s): D. Errandonea, J. Ruiz-Fuertes, J. A. Sans, D. Santamaría-Perez, O. Gomis, A. Gómez, and F. Sapiña We have investigated by means of high-pressure x-ray diffraction the structural stability of Pd 2 Mo 3 N, Ni 2 Mo 3 C 0.52 N 0.48 , Co 3 Mo 3 C 0.62 N 0.38 , and Fe 3 Mo 3 C. We have found that they remain stable in their ambient-pressure cubic phase at least up to 48 GPa. All of them have a bulk modulus larger than 330 GP... [Phys. Rev. B 85, 144103] Published Fri Apr 06, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

52

Unknown

First-principles investigation of nitrosyl formation in zirconia (2012)

Zhi Gen Yu, Jia Zhang, David J. Singh, and Ping Wu

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-04-10

Description: Author(s): Zhi Gen Yu, Jia Zhang, David J. Singh, and Ping Wu We report first-principles calculations aimed at understanding the properties of nitrogen in ZrO 2 . We find that interstitial N occurs covalently bonded to O in the form of NO units, in contrast to previous expectations of a N substitutional for O. This reveals a different chemistry for N in ZrO 2 and... [Phys. Rev. B 85, 144106] Published Mon Apr 09, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

53

Unknown

Modeling configurational energetics on multiple lattices through extended cluster expansion (2012)

Koretaka Yuge

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-04-10

Description: Author(s): Koretaka Yuge We demonstrate the applicability of an extended cluster expansion (CE) technique, variable-lattice CE (VLCE), enabling configurational energetics on multiple lattices to be modeled. For application in real systems, the general conditions of determining interactions in VLCE is derived. As an example,... [Phys. Rev. B 85, 144105] Published Mon Apr 09, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

54

Unknown

Diffusion and segregation of silver in copper Σ5(310) grain boundary (2012)

Sergiy V. Divinski, Henning Edelhoff, and Sergei Prokofjev

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-04-07

Description: Author(s): Sergiy V. Divinski, Henning Edelhoff, and Sergei Prokofjev Grain boundary diffusion of 110 m Ag in Cu Σ 5(310) bicrystal is measured along and perpendicular to the [001] tilt axis in both C and B kinetic regimes after the common Harrison's classification. The grain boundary diffusion coefficients, D gb , of the single grain boundary in a true dilute limit of so... [Phys. Rev. B 85, 144104] Published Fri Apr 06, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

55

Unknown

First-principles study on phase stability of MoSi_{2}-NbSi_{2} pseudobinary alloys (2012)

Koretaka Yuge, Yuichiro Koizumi, Koji Hagihara, Takayoshi Nakano, Kyosuke Kishida, and Haruyuki Inui

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-04-17

Description: Author(s): Koretaka Yuge, Yuichiro Koizumi, Koji Hagihara, Takayoshi Nakano, Kyosuke Kishida, and Haruyuki Inui The phase stability of MoSi 2 -NbSi 2 pseudobinary alloys was examined by Monte Carlo simulation and the cluster expansion technique based on first-principles calculations. We found that formation energies of all possible atomic arrangements exhibited a positive sign, indicating that no stable intermed... [Phys. Rev. B 85, 134106] Published Mon Apr 16, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

56

Unknown

Solubility and clustering of ruthenium fission products in uranium dioxide as determined by density functional theory (2012)

Minki Hong (홍민기), Simon R. Phillpot, Chan-Woo Lee, Pankaj Nerikar, Blas P. Uberuaga, Christopher R. Stanek, and Susan B. Sinnott

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-04-17

Description: Author(s): Minki Hong (홍민기), Simon R. Phillpot, Chan-Woo Lee, Pankaj Nerikar, Blas P. Uberuaga, Christopher R. Stanek, and Susan B. Sinnott One of the consequences of the fission process in uranium dioxide (UO 2 ) fuels in nuclear reactors is the eventual formation of metallic fission product inclusions and precipitates. Here, the stability and clustering behavior of one particular metallic fission product—ruthenium (Ru)—is investigated u... [Phys. Rev. B 85, 144110] Published Mon Apr 16, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

57

Unknown

Effect of pressure on the band gap and the local FeO_{6} environment in BiFeO_{3} (2012)

Susana Gómez-Salces, Fernando Aguado, Fernando Rodríguez, Rafael Valiente, Jesús González, Raphael Haumont, and Jens Kreisel

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-04-17

Description: Author(s): Susana Gómez-Salces, Fernando Aguado, Fernando Rodríguez, Rafael Valiente, Jesús González, Raphael Haumont, and Jens Kreisel BiFeO 3 exhibits a complex phase-transition sequence under pressure associated with changes in octahedron tilts and displacements of Bi 3+ and Fe 3+ cations. Here, we investigate the local structure of Fe 3+ as a function of pressure through absorption crystal-field spectroscopy in the 0–18 GPa range. W... [Phys. Rev. B 85, 144109] Published Mon Apr 16, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

58

Unknown

Neutron scattering from the static and dynamic lattice of SrCu_{2}(BO_{3})_{2} in its Shastry-Sutherland singlet ground state (2012)

S. Haravifard, B. D. Gaulin, Z. Yamani, S. R. Dunsiger, and H. A. Dabkowska

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-04-13

Description: Author(s): S. Haravifard, B. D. Gaulin, Z. Yamani, S. R. Dunsiger, and H. A. Dabkowska Elastic and inelastic neutron scattering results show that SrCu 2 (BO 3 ) 2 enters its low-temperature singlet ground state below 10 K without an obvious accompanying structural phase transition, despite suggestions emanating from earlier heat capacity measurements. However, evidence for significant spin... [Phys. Rev. B 85, 134104] Published Thu Apr 12, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

59

Unknown

Phonons and phase stability in Ti-V approximants to gum metal (2012)

Y. Hanlumyuang, R. P. Sankaran, M. P. Sherburne, J. W. Morris, Jr., and D. C. Chrzan

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-04-14

Description: Author(s): Y. Hanlumyuang, R. P. Sankaran, M. P. Sherburne, J. W. Morris, Jr., and D. C. Chrzan The stability of competing phases within body-centered-cubic Ti-V approximants to gum metal is considered from the perspective of phonon dispersion. Phonons are associated with the potential to form the ω and α ′′ phases. It is argued that alloys can be designed to be linearly stable with respect to ... [Phys. Rev. B 85, 144108] Published Fri Apr 13, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

60

Unknown

High-pressure–temperature phase diagram and the equation of state of beryllium (2012)

Amy Lazicki, Agnès Dewaele, Paul Loubeyre, and Mohamed Mezouar

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-12-01

Description: Author(s): Amy Lazicki, Agnès Dewaele, Paul Loubeyre, and Mohamed Mezouar X-ray diffraction of beryllium in a laser-heated diamond anvil cell provides experimental insight into its behavior at high pressure and temperature. We measure the cold compression of Be in helium and NaCl pressure media up 192 GPa, and its thermal expansion up to 82 GPa and 2630 K. The new measure... [Phys. Rev. B 86, 174118] Published Fri Nov 30, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

61

Unknown

Investigation of nickel lattice sites in diamond: Density functional theory and x-ray absorption near-edge structure experiments (2012)

Etienne Gheeraert, Amit Kumar, Etienne Bustarret, Laurent Ranno, Laurence Magaud, Yves Joly, Sakura Pascarelli, Matthew Ruffoni, Devesh Kumar Avasthi, and Hisao Kanda

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-08-23

Description: Author(s): Etienne Gheeraert, Amit Kumar, Etienne Bustarret, Laurent Ranno, Laurence Magaud, Yves Joly, Sakura Pascarelli, Matthew Ruffoni, Devesh Kumar Avasthi, and Hisao Kanda Possible lattice incorporation sites for Ni in diamond have been investigated using ab initio density functional theoretical calculations. The results have been used to compute x-ray absorption near-edge structure spectra which were compared to spectroscopic measurements performed on a diamond singl... [Phys. Rev. B 86, 054116] Published Wed Aug 22, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

62

Unknown

Grain-size-dependent zero-strain mechanism for twinning in copper (2012)

J. Y. Zhang, P. Zhang, R. H. Wang, G. Liu, G. J. Zhang, and J. Sun

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-08-23

Description: Author(s): J. Y. Zhang, P. Zhang, R. H. Wang, G. Liu, G. J. Zhang, and J. Sun It is generally accepted that deformation twinning in coarse-grained metals contributes the macroscopic strain, while most deformation twins in nanocrystalline (NC)metals, contrary to popular belief, yield zero net macroscopic strain via either the cooperative or random activation of all three Shock... [Phys. Rev. B 86, 064110] Published Wed Aug 22, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

63

Unknown

Phase diagram of polar states in doped ferroelectric systems (2012)

Dong Wang, Xiaoqin Ke, Yunzhi Wang, Jinghui Gao, Yu Wang, Lixue Zhang, Sen Yang, and Xiaobing Ren

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-08-28

Description: Author(s): Dong Wang, Xiaoqin Ke, Yunzhi Wang, Jinghui Gao, Yu Wang, Lixue Zhang, Sen Yang, and Xiaobing Ren We report a complete phase diagram that describes the relationships among all polar states in doped ferroelectrics, including the paraelectric (polar liquid), ferroelectric (polar crystal), relaxor (polar glass), and precursory states (partially frozen nanopolar domains). We employ a model that cons... [Phys. Rev. B 86, 054120] Published Mon Aug 27, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

64

Unknown

Complex high-pressure polymorphism of barium tungstate (2012)

O. Gomis, J. A. Sans, R. Lacomba-Perales, D. Errandonea, Y. Meng, J. C. Chervin, and A. Polian

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-08-28

Description: Author(s): O. Gomis, J. A. Sans, R. Lacomba-Perales, D. Errandonea, Y. Meng, J. C. Chervin, and A. Polian We have studied BaWO 4 under compression at room temperature by means of x-ray diffraction and Raman spectroscopy. When compressed with neon as a pressure-transmitting medium (quasihydrostatic conditions), we found that BaWO 4 transforms from its low-pressure tetragonal structure into a much denser mo... [Phys. Rev. B 86, 054121] Published Mon Aug 27, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

65

Unknown

Depletion-layer-induced size effects in ferroelectric thin films: A Ginzburg-Landau model study (2012)

Nathaniel Ng, Rajeev Ahluwalia, and David J. Srolovitz

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-05

Description: Author(s): Nathaniel Ng, Rajeev Ahluwalia, and David J. Srolovitz A Ginzburg-Landau model is used to demonstrate how depletion layers give rise to thickness-dependent ferroelectric properties in thin films. It is shown that free charge layers at the film-electrode interface can result in an internal electric field in the bulk of the film even when no external volt... [Phys. Rev. B 86, 094104] Published Tue Sep 04, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

66

Unknown

Orientation-field model for polycrystalline solidification with a singular coupling between order and orientation (2012)

Hervé Henry, Jesper Mellenthin, and Mathis Plapp

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-08-24

Description: Author(s): Hervé Henry, Jesper Mellenthin, and Mathis Plapp The solidification of polycrystalline materials can be modeled by orientation-field models, which are formulated in terms of two continuous fields: a phase field that describes the thermodynamic state and an orientation field that indicates the local direction of the crystallographic axes. The free-... [Phys. Rev. B 86, 054117] Published Thu Aug 23, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

67

Unknown

Fast free-energy calculations for unstable high-temperature phases (2012)

Nikolas Antolin, Oscar D. Restrepo, and Wolfgang Windl

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-08-28

Description: Author(s): Nikolas Antolin, Oscar D. Restrepo, and Wolfgang Windl We present a fast and accurate method to calculate vibrational properties for mechanically unstable high-temperature phases that suffer from imaginary frequencies at zero temperature. The method is based on standard finite-difference calculations with optimized large displacements and is significant... [Phys. Rev. B 86, 054119] Published Mon Aug 27, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

68

Unknown

Inelastic energy loss of medium energy H and He ions in Au and Pt: Deviations from velocity proportionality (2012)

D. Primetzhofer

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-05

Description: Author(s): D. Primetzhofer Electronic energy loss of light ions in nm films of Au and Pt has been studied at keV ion energies. For H the electronic stopping power S is found to exhibit the expected velocity proportionality at low ion velocities, which confirms the anticipated excitation mechanisms responsible for the energy t... [Phys. Rev. B 86, 094102] Published Tue Sep 04, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

69

Unknown

Vibrational symmetry breaking of supported nanospheres (2012)

Vassilios Kotaidis, Thomas Dekorsy, Shyjumon Ibrahimkutty, Daniel Issenmann, Dmitry Khakhulin, and Anton Plech

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-05

Description: Author(s): Vassilios Kotaidis, Thomas Dekorsy, Shyjumon Ibrahimkutty, Daniel Issenmann, Dmitry Khakhulin, and Anton Plech Coherent particle vibrations of gold nanospheres on a solid surface are detected by optical spectroscopy and time-resolved x-ray scattering. A new dominant mode arises, which is described by the monopolar mode symmetry forbidden of free spheres. Molecular dynamics studies of single-crystalline and p... [Phys. Rev. B 86, 100101] Published Tue Sep 04, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

70

Unknown

Effect of dimensionality and spin-orbit coupling on charge-density-wave transition in 2H-TaSe_{2} (2012)

Yizhi Ge and Amy Y. Liu

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-05

Description: Author(s): Yizhi Ge and Amy Y. Liu A first-principles investigation of the charge-density-wave (CDW) instability in bulk and single-layer 2H-TaSe 2 is presented, focusing on the origin of the CDW instability, the role of the interlayer interactions, and the effect of spin-orbit coupling. While interlayer interactions and spin-orbit co... [Phys. Rev. B 86, 104101] Published Tue Sep 04, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

71

Unknown

Epitaxial orientation changes in a dewetting gold film on Si(111) (2012)

R. Daudin, T. Nogaret, T. U. Schülli, N. Jakse, A. Pasturel, and G. Renaud

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-05

Description: Author(s): R. Daudin, T. Nogaret, T. U. Schülli, N. Jakse, A. Pasturel, and G. Renaud Using in situ x-ray diffraction, epitaxial relationships have been measured for different Au deposits on Si(111) surfaces, under ultrahigh vacuum conditions, from room temperature to the eutectic temperature ( T e ) of the AuSi binary system. Epitaxies perpendicular to the substrate have been studied f... [Phys. Rev. B 86, 094103] Published Tue Sep 04, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

72

Unknown

Ideal strength and structural instability of aluminum at finite temperatures (2012)

Wei Zhou, Yi Zhang, Hong Sun, and Changfeng Chen

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-08-25

Description: Author(s): Wei Zhou, Yi Zhang, Hong Sun, and Changfeng Chen We have calculated the ideal strength of aluminum at finite temperatures by implementing an ab initio molecular dynamics method (AIMD) that treats elastic instability, dynamic instability, and thermodynamics in a unified first-principles approach. The results reveal significant changes in fundamenta... [Phys. Rev. B 86, 054118] Published Fri Aug 24, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

73

Unknown

Experimental invalidation of phase-transition-induced elastic softening in CrN (2012)

Shanmin Wang, Xiaohui Yu, Jianzhong Zhang, Miao Chen, Jinlong Zhu, Liping Wang, Duanwei He, Zhijun Lin, Ruifeng Zhang, Kurt Leinenweber, and Yusheng Zhao

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-08-29

Description: Author(s): Shanmin Wang, Xiaohui Yu, Jianzhong Zhang, Miao Chen, Jinlong Zhu, Liping Wang, Duanwei He, Zhijun Lin, Ruifeng Zhang, Kurt Leinenweber, and Yusheng Zhao We report experimental results of phase stability and incompressibility of CrN. The obtained bulk moduli for cubic and orthorhombic CrN are 257 and 262 GPa, respectively. These results invalidate the conclusion of phase-transition-induced elastic softening recently reported based on nonmagnetic simu... [Phys. Rev. B 86, 064111] Published Tue Aug 28, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

74

Unknown

Structural coherence and ferroelectric order in nanosized multiferroic YMnO_{3} (2012)

S. Tripathi, V. Petkov, S. M. Selbach, K. Bergum, M.-A. Einarsrud, T. Grande, and Y. Ren

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-05

Description: Author(s): S. Tripathi, V. Petkov, S. M. Selbach, K. Bergum, M.-A. Einarsrud, T. Grande, and Y. Ren Atomic-scale structure studies involving synchrotron x-ray diffraction (SXRD) and pair distribution function (PDF) analysis on a series of YMnO 3 particles with sizes ranging from 467 ± 42 (bulk) to 10 ± 1 nm are presented. Studies reveal that while the nanoparticles retain most of the characteristic... [Phys. Rev. B 86, 094101] Published Tue Sep 04, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

75

Unknown

High-pressure phases of lithium borohydride LiBH_{4}: A first-principles study (2012)

Yansun Yao and Dennis D. Klug

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-08-16

Description: Author(s): Yansun Yao and Dennis D. Klug High-pressure phase transformations in LiBH 4 were theoretically investigated using first-principles density functional methods. A series of pressure-induced structural transformations are predicted in LiBH 4 , as Pnma (phase II) → I 4 1 / acd (phase III) → NaCl type (phase V) → NiAs type (phase VI) → poly... [Phys. Rev. B 86, 064107] Published Wed Aug 15, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

76

Unknown

High-pressure synthesis of lithium hydride (2012)

Ross T. Howie, Olga Narygina, Christophe L. Guillaume, Shaun Evans, and Eugene Gregoryanz

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-08-17

Description: Author(s): Ross T. Howie, Olga Narygina, Christophe L. Guillaume, Shaun Evans, and Eugene Gregoryanz By compressing elemental lithium and hydrogen in a diamond anvil cell, we have synthesized lithium hydride (LiH) at pressures as low as 50 MPa at room temperature. Combined Raman spectroscopy and synchrotron x-ray diffraction measurements reveal that, once synthesized, LiH remains stable at 300 K up... [Phys. Rev. B 86, 064108] Published Thu Aug 16, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

77

Unknown

Phonon softening and superconductivity triggered by spin-orbit coupling in simple-cubic α-polonium crystals (2012)

Chang-Jong Kang, Kyoo Kim, and B. I. Min

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-08-21

Description: Author(s): Chang-Jong Kang, Kyoo Kim, and B. I. Min We have investigated the mechanism of stabilizing the simple-cubic (sc) structure in polonium ( α -Po), based on the phonon dispersion calculations using the first-principles all-electron band method. We have demonstrated that the stable sc structure results from the suppression of the Peierls instabi... [Phys. Rev. B 86, 054115] Published Mon Aug 20, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

78

Unknown

Neutron diffraction study and anomalous negative thermal expansion in nonsuperconducting PrFe_{1−x}Ru_{x}AsO (2012)

Yuen Yiu, V. Ovidiu Garlea, Michael A. McGuire, Ashfia Huq, David Mandrus, and Stephen E. Nagler

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-08-16

Description: Author(s): Yuen Yiu, V. Ovidiu Garlea, Michael A. McGuire, Ashfia Huq, David Mandrus, and Stephen E. Nagler Neutron powder diffraction has been used to investigate the structural and magnetic behavior of the isoelectronically doped Fe pnictide material PrFe 1− x Ru x AsO. Substitution of Ru for Fe suppresses the structural and magnetic phase transitions that occur in the undoped compound PrFeAsO. Contrary to t... [Phys. Rev. B 86, 054111] Published Wed Aug 15, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

79

Unknown

Monte Carlo Metropolis study of cluster evolution in spin-crossover solids within the framework of a mechanoelastic model (2012)

Cristian Enachescu, Masamichi Nishino, Seiji Miyashita, Laurentiu Stoleriu, and Alexandru Stancu

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-08-21

Description: Author(s): Cristian Enachescu, Masamichi Nishino, Seiji Miyashita, Laurentiu Stoleriu, and Alexandru Stancu In this paper we apply a standard Monte Carlo Metropolis procedure for the treatment of a mechanoelastic model, in order to study the evolution of clusters in open boundary hexagonal spin-crossover systems, composed of molecules in a triangular lattice and linked by springs. The temperature-driven t... [Phys. Rev. B 86, 054114] Published Mon Aug 20, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

80

Unknown

Rate theory cluster dynamics simulations including spatial correlations within displacement cascades (2012)

T. Jourdan and J.-P. Crocombette

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-08-21

Description: Author(s): T. Jourdan and J.-P. Crocombette Mean-field cluster dynamics (CD) using rate theory is a convenient method to simulate the nucleation, growth, and coarsening of clusters under continuous irradiation or ion implantation up to high doses. When displacement cascades are produced, clusters are directly nucleated in cascades, so that cr... [Phys. Rev. B 86, 054113] Published Mon Aug 20, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

81

Unknown

Prediction of A_{2}BX_{4} metal-chalcogenide compounds via first-principles thermodynamics (2012)

X. Zhang, V. Stevanović, M. d’Avezac, S. Lany, and Alex Zunger

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-07-17

Description: Author(s): X. Zhang, V. Stevanović, M. d’Avezac, S. Lany, and Alex Zunger Current compilations of previously documented inorganic compounds reveal a significant number of materials that are not listed. Focusing on the A 2 B X 4 metal-chalcogenide group with A and B atoms being either main group elements or only one of them being a 3 d transition metal, a total of 255 are repor... [Phys. Rev. B 86, 014109] Published Mon Jul 16, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

82

Unknown

Indentation strength of ultraincompressible rhenium boride, carbide, and nitride from first-principles calculations (2012)

Chenpeng Zang, Hong Sun, John S. Tse, and Changfeng Chen

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-07-17

Description: Author(s): Chenpeng Zang, Hong Sun, John S. Tse, and Changfeng Chen Using a recently developed first-principles approach for determining indentation strength [ Z. Pan, H. Sun and C. Chen Phys. Rev. Lett. 98 135505 (2007) Z. Pan, H. Sun and C. Chen Phys. Rev. Lett. 102 055503 (2009) ], we performed calculations of the ideal strength of hexagonal Re, Re 3 N, Re 2 N, Re 2 ... [Phys. Rev. B 86, 014108] Published Mon Jul 16, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

83

Unknown

Angle-resolved transmission spectroscopy of opal films (2012)

M. Muldarisnur, I. Popa, and F. Marlow

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-07-17

Description: Author(s): M. Muldarisnur, I. Popa, and F. Marlow The angular behavior of light transmission through opal films over a broad range of wavelengths and angles was investigated. The opal films were prepared using the capillary deposition method (CDM). Many well-defined diffraction peaks were detected and indicate that the CDM results in opal films wit... [Phys. Rev. B 86, 024105] Published Mon Jul 16, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

84

Unknown

Experimental assessment of nonergodicity in tetracene single crystals (2012)

G. B. Parravicini, M. Campione, F. Marabelli, M. Moret, and A. Sassella

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-07-17

Description: Author(s): G. B. Parravicini, M. Campione, F. Marabelli, M. Moret, and A. Sassella Dielectric spectroscopy is applied to the study of phase transitions in the range from room temperature down to 12 K in single crystals of tetracene (TEN), a well-known material which, like most organic semiconductors, shows polymorphism. The present analysis, through proper experimental procedures,... [Phys. Rev. B 86, 024107] Published Mon Jul 16, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

85

Unknown

Ferroelectricity in spinel solid solution Co_{0.8}Ni_{0.2}Cr_{2}O_{4} (2012)

A. A. Bush, V. Ya. Shkuratov, K. E. Kamentsev, A. S. Prokhorov, E. S. Zhukova, B. P. Gorshunov, and V. I. Torgashev

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-06-13

Description: Author(s): A. A. Bush, V. Ya. Shkuratov, K. E. Kamentsev, A. S. Prokhorov, E. S. Zhukova, B. P. Gorshunov, and V. I. Torgashev Temperature dependencies of dielectric permittivity and loss tangent (at frequencies 0.1–200 kHz) together with thermally stimulated depolarization currents, magnetization, and Mössbauer spectra of ceramic solid solutions Co 1− x Ni x Cr 2 O 4 ( x = 0, 0.2, 0.4, 0.6, 1.0) are studied at temperatures from 80 ... [Phys. Rev. B 85, 214112] Published Tue Jun 12, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

86

Unknown

Direct extraction of quantitative structural information from x-ray fluorescence holograms using spherical-harmonic analysis (2012)

Yuhao Wang, Jianming Bai, and Trevor A. Tyson

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-06-13

Description: Author(s): Yuhao Wang, Jianming Bai, and Trevor A. Tyson An x-ray fluorescence holograph contains information on both the amplitude and the phase of the x-ray scattering signal from a crystal structure. X-ray fluorescence holography is potentially a technique to directly extract atomic level structure information from crystal samples. We present here a re... [Phys. Rev. B 85, 220102] Published Tue Jun 12, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

87

Unknown

Tuning the range, magnitude, and sign of the thermal expansion in intermetallic Mn_{3}(Zn, M)_{x} N(M = Ag, Ge) (2012)

Cong Wang, Lihua Chu, Qingrong Yao, Ying Sun, Meimei Wu, Lei Ding, Jun Yan, Yuanyuan Na, Weihua Tang, Guannan Li, Qingzhen Huang, and Jeffrey W. Lynn

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-06-15

Description: Author(s): Cong Wang, Lihua Chu, Qingrong Yao, Ying Sun, Meimei Wu, Lei Ding, Jun Yan, Yuanyuan Na, Weihua Tang, Guannan Li, Qingzhen Huang, and Jeffrey W. Lynn Neutron diffraction is used to reveal the origin and control of the thermal expansion properties of the cubic intermetallic compounds Mn 3 Zn x N and Mn 3 [Zn-(Ag,Ge)] x N. We show that the introduction of Zn vacancies induces and stabilizes an antiferromagnetic phase with huge spin-lattice coupling that ca... [Phys. Rev. B 85, 220103] Published Thu Jun 14, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

88

Unknown

Structure and intermolecular bonding in NaBH_{4}·2H_{2}O: A density functional theory study (2012)

Ikutaro Hamada, Kunihiko Yamauchi, and Tamio Oguchi

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-06-21

Description: Author(s): Ikutaro Hamada, Kunihiko Yamauchi, and Tamio Oguchi The structural property and bonding nature of NaBH 4 · 2H 2 O crystal are studied by means of density functional theory calculations. Through detailed geometric and electronic analyses, we provide a theoretical evidence of dihydrogen bonding, which has been postulated by an experimental structural analys... [Phys. Rev. B 85, 214119] Published Wed Jun 20, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

89

Unknown

Incipient ferroelectricity in 2.3% tensile-strained CaMnO_{3} films (2012)

T. Günter, E. Bousquet, A. David, Ph. Boullay, Ph. Ghosez, W. Prellier, and M. Fiebig

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-06-21

Description: Author(s): T. Günter, E. Bousquet, A. David, Ph. Boullay, Ph. Ghosez, W. Prellier, and M. Fiebig Epitaxial CaMnO 3 films grown with 2.3 % tensile strain on (001)-oriented LaAlO 3 substrates are found to be incipiently ferroelectric below 25 K. Optical second harmonic generation (SHG) was used for the detection of the incipient polarization. The SHG analysis reveals that CaMnO 3 crystallites with in... [Phys. Rev. B 85, 214120] Published Wed Jun 20, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

90

Unknown

First-principles study of TiN/SiC/TiN interfaces in superhard nanocomposites (2012)

V. I. Ivashchenko, S. Veprek, P. E. A. Turchi, and V. I. Shevchenko

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-07-17

Description: Author(s): V. I. Ivashchenko, S. Veprek, P. E. A. Turchi, and V. I. Shevchenko Heterostructures with one monolayer of interfacial SiC inserted between several B 1 (NaCl)-TiN (001) and (111) slabs are investigated in the temperature range of 0–1400 K using first-principles quantum molecular dynamics (QMD) calculations. The temperature-dependent QMD calculations in combination wit... [Phys. Rev. B 86, 014110] Published Mon Jul 16, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

91

Unknown

Pressure-temperature phase diagram of Ti_{2}O_{3} and physical properties in the golden Th_{2}S_{3}-type phase (2012)

Sergey V. Ovsyannikov, Xiang Wu, Alexander E. Karkin, Vladimir V. Shchennikov, and Geeth M. Manthilake

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-07-17

Description: Author(s): Sergey V. Ovsyannikov, Xiang Wu, Alexander E. Karkin, Vladimir V. Shchennikov, and Geeth M. Manthilake In this paper, the pressure and temperature conditions of the synthesis of a recently discovered golden Th 2 S 3 -type phase of titanium sesquioxide (Ti 2 O 3 ) are studied, along with its physical properties. In combined x-ray diffraction and Raman high-pressure studies at room-temperature we found signatu... [Phys. Rev. B 86, 024106] Published Mon Jul 16, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

92

Unknown

Equation of state and Raman-active E_{2g} lattice phonon in phases I, II, and III of solid hydrogen and deuterium (2012)

Yu. A. Freiman, Alexei Grechnev, S. M. Tretyak, Alexander F. Goncharov, and Russell J. Hemley

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-07-25

Description: Author(s): Yu. A. Freiman, Alexei Grechnev, S. M. Tretyak, Alexander F. Goncharov, and Russell J. Hemley We present results of lattice dynamics calculations of the P - V equation of state and the pressure dependence of the Raman-active E 2 g lattice phonon for p -H 2 and o -D 2 in a wide pressure range up to ∼2 Mbars using our recently developed semiempirical many-body potential, and density-functional theory ... [Phys. Rev. B 86, 014111] Published Tue Jul 24, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

93

Unknown

Contribution of thermally scattered electrons to atomic resolution elemental maps (2012)

B. D. Forbes, A. J. D'Alfonso, R. E. A. Williams, R. Srinivasan, H. L. Fraser, D. W. McComb, B. Freitag, D. O. Klenov, and L. J. Allen

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-07-19

Description: Author(s): B. D. Forbes, A. J. D'Alfonso, R. E. A. Williams, R. Srinivasan, H. L. Fraser, D. W. McComb, B. Freitag, D. O. Klenov, and L. J. Allen Electron energy-loss spectroscopy (EELS) and energy dispersive x-ray (EDX) analysis in scanning transmission electron microscopy (STEM) have the ability to produce elemental maps of a specimen at atomic resolution. In this paper we present EELS and EDX maps for the oxygen K shell in 〈001〉 strontium ... [Phys. Rev. B 86, 024108] Published Wed Jul 18, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

94

Unknown

Ferroelectric charged domain walls in an applied electric field (2012)

M. Y. Gureev, P. Mokrý, A. K. Tagantsev, and N. Setter

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-08

Description: Author(s): M. Y. Gureev, P. Mokrý, A. K. Tagantsev, and N. Setter The interaction of electric field with charged domain walls in ferroelectrics is theoretically addressed. A general expression for the force acting per unit area of a charged domain wall carrying free charge is derived. It is shown that, in proper ferroelectrics, the free charge carried by the wall ... [Phys. Rev. B 86, 104104] Published Fri Sep 07, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

95

Unknown

Spin-ordering mediated orbital hybridization in CoO at high pressures (2012)

Yang Ding, Javier Fernandez-Rodriguez, Jungho Kim, Fangfei Li, Diego Casa, Mary Upton, Thomas Gog, Ho-kwang Mao, and Michel van Veenendaal

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-11

Description: Author(s): Yang Ding, Javier Fernandez-Rodriguez, Jungho Kim, Fangfei Li, Diego Casa, Mary Upton, Thomas Gog, Ho-kwang Mao, and Michel van Veenendaal We demonstrate a strong dependence of high-resolution 1 s 3 p (or K β ) resonant x-ray emission spectroscopy (RXES) on local spin correlations at high pressure. We show that the pre-edge region in K β RXES of CoO can be separated into a local quadrupolar contribution and nonlocal dipolar intensity, which ... [Phys. Rev. B 86, 094107] Published Mon Sep 10, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

96

Unknown

Density functional theory study of phase stability, vibrational, and electronic properties of Mo_{3}Al_{2}C (2012)

D. Reith, C. Blaas-Schenner, and R. Podloucky

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-11

Description: Author(s): D. Reith, C. Blaas-Schenner, and R. Podloucky Based on density functional theory the noncentrosymmetric superconductor Mo 3 Al 2 C in its well-established β -Mn-type (P4 1 32) crystal structure is investigated. In particular, its thermodynamical and dynamical stabilities are studied by calculating lattice vibrations within the harmonic approximation. ... [Phys. Rev. B 86, 104105] Published Mon Sep 10, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

97

Unknown

Cube-shaped diffuse scattering and the ground state of BaMg_{1/3}Ta_{2/3}O_{3} (2012)

A. Cervellino, S. N. Gvasaliya, B. Roessli, G. M. Rotaru, R. A. Cowley, S. G. Lushnikov, T. A. Shaplygina, A. Bossak, and D. Chernyshov

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-15

Description: Author(s): A. Cervellino, S. N. Gvasaliya, B. Roessli, G. M. Rotaru, R. A. Cowley, S. G. Lushnikov, T. A. Shaplygina, A. Bossak, and D. Chernyshov A quite unusual diffuse scattering phenomenology was observed in the single-crystal x-ray diffraction pattern of cubic perovskite BMT (BaMg 1/3 Ta 2/3 O 3 ). The intensity of the scattering is parametrized as a set of cubelike objects located at the centers of reciprocal space unit cells, resembling very ... [Phys. Rev. B 86, 104107] Published Fri Sep 14, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

98

Unknown

Structure, electronic, and vibrational properties of glassy Ga_{11}Ge_{11}Te_{78}: Experimentally constrained density functional study (2012)

I. Voleská, J. Akola, P. Jóvári, J. Gutwirth, T. Wágner, Th. Vasileiadis, S. N. Yannopoulos, and R. O. Jones

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-14

Description: Author(s): I. Voleská, J. Akola, P. Jóvári, J. Gutwirth, T. Wágner, Th. Vasileiadis, S. N. Yannopoulos, and R. O. Jones The atomic structure and electronic and vibrational properties of glassy Ga 11 Ge 11 Te 78 have been studied by combining density functional (DF) simulations with x-ray (XRD) and neutron diffraction (ND), extended x-ray absorption fine structure (EXAFS), and Raman spectroscopies. The final DF structure (... [Phys. Rev. B 86, 094108] Published Thu Sep 13, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

99

Unknown

Size estimation of embedded Cu nanoprecipitates in Fe by using affinitively trapped positrons (2012)

T. Toyama, Z. Tang, K. Inoue, T. Chiba, T. Ohkubo, K. Hono, Y. Nagai, and M. Hasegawa

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-14

Description: Author(s): T. Toyama, Z. Tang, K. Inoue, T. Chiba, T. Ohkubo, K. Hono, Y. Nagai, and M. Hasegawa By utilizing a unique characteristic of the affinitively trapped positrons, here we demonstrate a powerful method to estimate the sizes of the embedded Cu nanoprecipitates (and subnanoprecipitates) (ECNPs) in Fe. The positron-electron momentum density distributions in the ECNPs with various sizes in... [Phys. Rev. B 86, 104106] Published Thu Sep 13, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext

100

Unknown

Structural phase transitions in Si and SiO_{2} crystals via the random phase approximation (2012)

Bing Xiao, Jianwei Sun, Adrienn Ruzsinszky, Jing Feng, and John P. Perdew

American Physical Society (APS)

In: Physical Review B

add to mindlist on the mindlist

Details

Publication Date: 2012-09-15

Description: Author(s): Bing Xiao, Jianwei Sun, Adrienn Ruzsinszky, Jing Feng, and John P. Perdew We have assessed the performance of the non-self-consistent random phase approximation (RPA) on two pressure-induced structural phase transitions, diamond to β-Sn Si in Si and α-quartz to stishovite in SiO 2 . The calculated equilibrium lattice properties of the four structures are in better agreement... [Phys. Rev. B 86, 094109] Published Fri Sep 14, 2012

Keywords: Structure, structural phase transitions, mechanical properties, defects

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

Published by American Physical Society (APS)

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

PAPER CURRENT

S·F·X

Fulltext