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  • 1
    Electronic Resource
    Electronic Resource
    Tristrontium dialuminum hexaoxide: an intricate superstructure of perovskite (1990)
    s.l. : American Chemical Society
    Inorganic chemistry 29 (1990), S. 4768-4771 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00348a035
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  • 2
    Electronic Resource
    Electronic Resource
    Construction of free-energy diagrams of amorphous alloys (1990)
    Springer
    Il nuovo cimento della Società Italiana di Fisica 12 (1990), S. 587-595 
    Details
    ISSN: 0392-6737
    Keywords: Amorphous materials ; glasses ; Solubility segregation ; mixing ; Phase diagrams and microstructures developed by solidification and solid-solid phase transformations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Description / Table of Contents: Riassunto Diagrammi di energia libera di leghe amorfe sono costruiti usando un modello semiempirico di Miedema di calori di formazione. Questi diagrammi tengono conto dell'intervallo sperimentale di concentrazione che forma il vetro i leghe binarie di metalli di transizione. Uno dei fattori principali che controllano la formazione di vetro è il contributo elastico al calore di mescolanza della fase di soluzione solida. Diagrammi di energia libera di questo tipo sono anche utili per interpretare alcuni processi caratteristici che avvengono nei sistemi amorfi, come la vetrificazione spontanea osservata da Van Allmen e collaboratori in molte leghe basate su Ti e Nb.
    Abstract: Резюме Используя полуэмпическую модель Миедема теплоты образования, конструируются диаграммы свободной энергии для аморфных сплавов. Эти дизграммы обьясняют экспериментальную концентрационную область образования стекла в бинарных сплавах переходных металлов. Один из основных факторов, контролирующих образование стекла, представляет упругнй вклад в теплоту смешивания фазы твердого раствора. Диаграммы свободной энергии этого типа также полезны для интерпретации некоторых характеристических процессов, происходящих в аморфных системах, таких как спонтанное стеклование, наблюденное фон Амменом и сотрудниками в некоторых сплавах на основе титана и на основе ниобия.
    Notes: Summary Free-energy diagrams of amorphous alloys are constructed using Miedema's semiempirical model of heats of formation. These diagrams account for the experimental glass-forming concentration range in binary alloys of transition metals. One of the main factors controlling glass formation is the elastic contribution to the heat of mixing of the solid solution phase. Free-energy diagrams of this kind are also useful for interpreting some characteristic processes occurring in amorphous systems, such as the spontaneous vitrification observed by Von Allmen and coworkers in several Ti-based and Nb-based alloys.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02453312
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  • 3
    Electronic Resource
    Electronic Resource
    Density functional study of adsorption of molecular hydrogen on graphene layers (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 8114-8119 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Density functional theory has been used to study the adsorption of molecular H2 on a graphene layer. Different adsorption sites on top of atoms, bonds and the center of carbon hexagons have been considered and compared. We conclude that the most stable configuration of H2 is physisorbed above the center of a hexagon. Barriers for classical diffusion are, however, very small. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481411
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  • 4
    Electronic Resource
    Electronic Resource
    Theoretical study of gas-phase NanPb clusters and implications for liquid Na–Pb alloys (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 8043-8047 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The production of an exceptionally abundant and stable intermetallic cluster Na6Pb has recently been reported. In an attempt to understand why this particular cluster appears so prominently in the experiments, we have performed ab initio total energy calculations on the clusters NanPb with n=3–8. The lowest energy structures and the evaporation energies for these clusters were determined. The energy to evaporate a Na atom from the octahedral cluster Na6Pb was found to be 1.58 eV, larger than that for bigger clusters. We propose that the high abundance of the Na6Pb cluster results from a cascade of evaporations from larger clusters which becomes blocked at Na6Pb because of the large evaporation energy. We also found that the cluster Na4Pb was particularly stable, and suggest how the relative stability of this cluster and Na6Pb might be related to the possible formation of complexes in Na–Pb liquid alloys. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471521
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  • 5
    Electronic Resource
    Electronic Resource
    Structural and dynamical properties of Cu–Au bimetallic clusters (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 1056-1066 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The effect of alloying on the structural and thermal properties of Cun−xAux (n=13,14) clusters is investigated by constant energy Molecular Dynamics simulations. The interactions between the atoms in the clusters are mimicked by a many-body (Gupta-like) potential based on the second moment approximation to the tight-binding model. The minimum energy structures and the lowest-lying isomers of the pure and mixed clusters are obtained by thermal quenching. We find icosahedral-like ground state structures for the 13- and 14-atom clusters and for all the concentrations, the only exception being Au14 which has C6v symmetry. Mixed structures are preferred over the segregated ones. The lowest-lying isomers of the binary clusters are the permutational ones, i.e., isomers having the same underlying geometry as the ground state structure and different relative arrangement of the unlike atoms in the atomic positions of the geometry. However, presence of these low lying permutational isomers does not affect the gross features of the melting-like transition. The 13- and 14-atom (icosahedral-like) binary clusters melt in one and two stages, respectively, as the corresponding pure Cu clusters. In constrast the melting-like transition of Au14 exhibits a single stage. The melting temperature is studied as a function of cluster concentration and size. The main conclusion is that mixed Cu–Au clusters likely behave as pure Cu clusters, both from the structural and the dynamical points of view, for all concentrations. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470831
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  • 6
    Electronic Resource
    Electronic Resource
    Unprecedented magnetoresistance in Cd-substituted Tl2Mn2O7 pyrochlores (2000)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 76 (2000), S. 3274-3276 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Moderate pressure techniques (P=20 kbar) have been used to prepare Tl2−xCdxMn2O7 (0≤x≤0.4) pyrochlore-like materials. The x=0.2 compound has been characterized by neutron powder diffraction, magnetic, magnetotransport, and Hall measurements. This material is ferromagnetic below TC=110 K. Both electrical resistance and magnetoresistance (MR) are enhanced with respect to stoichiometric Tl2Mn2O7, due to the drastic reduction in the number of carriers (electrons) induced by hole doping. MR(0.5 T) is higher than 106% at 120 K, and MR(9 T) is 30% at room temperature. We show that hole doped derivatives of Tl2Mn2O7 are promising candidates in which to search for large bulk magnetoresistance. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.126604
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  • 7
    Electronic Resource
    Electronic Resource
    Assembling alkali–lead solid compounds from clusters (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 7053-7061 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio total energy calculations are used to simulate the assembling of equiatomic APb alloys (A=Li, Na, K) from A4Pb4 free clusters in order to investigate the remarkable stability of tetrahedral Pb4 units in some of these solid and liquid alloys. Starting from a greatly expanded array of eight Na4Pb4 clusters per unit cell, the NaPb solid alloy was assembled by shrinking the unit cell and allowing full atomic relaxation at each stage. The evolution of cluster properties as the clusters are drawn together into the solid was studied. Charged (Pb4)4− tetrahedral units were found to dominate the structural and electronic properties, being very robust and quite insensitive to their alkali environment. Trends with the choice of alkali were also investigated, showing that the stability of the (Pb4)4− units decreases as we progress from K to Li and leads to their absence in the LiPb alloy in accordance with experiment. The critical factor for the survival of the units proved to be the distance between them, which was determined by the atomic size of the alkali. The effect of pressure on the systems was also considered. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479997
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  • 8
    Electronic Resource
    Electronic Resource
    Er2BaNiO5: structure refinement using neutron powder diffraction data (1991)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 47 (1991), S. 249-251 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270190008873
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  • 9
    Electronic Resource
    Electronic Resource
    The new pyrochlores Pb2(MSb)O6.5 (M = Ti, Zr, Sn, Hf) (1986)
    Springer
    Journal of materials science 5 (1986), S. 675-677 
    Details
    ISSN: 1573-4811
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01731548
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  • 10
    Electronic Resource
    Electronic Resource
    Oxygen vacancy ordering in the defect pyrochlore Pb2[TiSb]O6.5: a Rietveld refinement of neutron powder diffraction data (1989)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 45 (1989), S. 3-7 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270188009989
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