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  • 1
    Electronic Resource
    Electronic Resource
    Elastic and plastic deformation of diamondlike carbons (1998)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 72 (1998), S. 3142-3144 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: In exploiting tribological applications of diamondlike carbons (DLC, a-C:H), both elastic and plastic properties must be optimized. We use tight-binding molecular dynamics to generate realization of DLC, from which can be obtained properties and their dependence on the precursors used, and on the H/C ratio. Here we analyze the elastic properties and especially the rebonding events which occur under strain. Rebonding occurs only at rather large strains; in some cases, it is reversible. Hydrogen has a key role in determining the number of carbons with less than four carbon neighbors, since it is mainly these carbons which participate in the major plastic (rebonding) events. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.121573
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  • 2
    Electronic Resource
    Electronic Resource
    Interatomic Potentials in Solid State Chemistry (1986)
    Palo Alto, Calif. : Annual Reviews
    Annual Review of Physical Chemistry 37 (1986), S. 53-80 
    Details
    ISSN: 0066-426X
    Source: Annual Reviews Electronic Back Volume Collection 1932-2001ff
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1146/annurev.pc.37.100186.000413
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  • 3
    Electronic Resource
    Electronic Resource
    The energies of point defects near metal/oxide interfaces (1994)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 76 (1994), S. 2791-2798 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: We demonstrate a simple but accurate method for the atomistic modeling of metal/oxide interfaces, even when these are complicated by charged defects and space charge in the oxide. Thus we calculate the structure and energies of Ag/MgO interfaces, in the presence of point defects in the oxide, using well-established computer simulation techniques. Our approach, which is complementary to other methods such as local density approximation calculations, requires very modest computer power. The major terms in the interaction between the oxide and the metal can be decomposed into the short-range interaction between the ions and the metal cores, the energy required to embed the ions in the jellium, and the image interactions between the ionic charges and the metal. The short-wavelength fluctuations in the induced charge distribution were eliminated in order to represent the finite Fermi wave vector of a real metal. Our predictions are in good accord with observed wetting angles; agreement with other calculations is as close as should be expected, given the somewhat different working assumptions. The energies of vacancies and interstitials in the oxide, near the interface, have also been calculated. The vacancies in the second ionic plane were found to have the lowest energies, 2 eV lower than the corresponding bulk energies. The energies of defects situated more than seven ionic planes from the interface were found to be close to the values predicted by the continuum electrostatic model. Whilst the concentration of intrinsic defects was estimated to be too small to be significant, defects introduced artificially, for example, by radiation, would increase the binding energy of the interface significantly. We therefore confirm quantitatively the explanation for adhesion in processes such as radiation-enhanced adhesion and anodic bonding, proposed by Stoneham and Tasker [A. M. Stoneham and P. W. Tasker, J. Phys. 18, L543 (1985)].
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.357544
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  • 4
    Electronic Resource
    Electronic Resource
    Radiation effects and the leach rates of vitrified radioactive waste (1982)
    [s.l.] : Nature Publishing Group
    Nature 295 (1982), S. 130-132 
    Details
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] Dran et al.10'11 irradiated glasses and crystalline minerals with 200-keV Pb ions and found that an enhanced leach rate occurs above a critical fluence of 5xl012 ions cnT2, which corresponds to the dose at which the individual damage zones (each of lateral extent 10 nm) produced by the Pb ions ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/295130a0
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  • 5
    Electronic Resource
    Electronic Resource
    Muons and muon trapping by solid-state imperfections (1979)
    [s.l.] : Nature Publishing Group
    Nature 277 (1979), S. 173-175 
    Details
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] THE positive muon has an obvious potential in solid state physics. Its spin polarisation can be monitored to give data such as the site it occupies, local magnetic fields, diffusion rates and Knight shifts. If a suitable beam is available from a meson 'factory', the experiments themselves do not ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/277173a0
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  • 6
    Electronic Resource
    Electronic Resource
    Quantitative modelling of defect processes in ionic crystals (1987)
    Springer
    Physics and chemistry of minerals 14 (1987), S. 401-406 
    Details
    ISSN: 1432-2021
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract This paper is concerned with the accurate prediction of defect properties and processes by quantum methods, with emphasis on ionic systems. Such approaches are of especial value for situations where direct experiment is difficult because of timescale or of extremes of temperature or pressure. In most cases one has to solve an electronic structure problem coupled with a technique for including polarisation and distortion of the surrounding solid. Such polarisation terms can be large and even dominant, and usual simplistic approaches are insufficient. I discuss several aspects, all including use of empirical potentials, namely (i) strategies for combining electronic structure and distortion, (ii) classical calculations of quantum energies, and (iii) cases where one needs quantum dynamics. Examples are given for work expoiting codes developed at Harwell.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00628816
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  • 7
    Electronic Resource
    Electronic Resource
    Computer modelling: Future directions (1989)
    Springer
    Journal of computer aided molecular design 3 (1989), S. 355-361 
    Details
    ISSN: 1573-4951
    Keywords: Simulation ; Potentials ; Interfaces ; Biomolecules ; Diffusion
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Recent developments in computing and in the theory of simulation have extended greatly the successes of the modelling of ionic crystals pioneered by Mott and Littleton. This has changed the way in which computer experiments are brought to bear on an increasing range of solid-state phenomena. Yet applied science creates new demands, both in the form of new types of system and in terms of the complexity and subtlety of what is studied. The author's brief survey looks at some of the successes and gaps from interfaces and catalysts to neurotransmitters and from superconductors to slags.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01532021
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  • 8
    Electronic Resource
    Electronic Resource
    Environment of the P b center at the Si(111)/oxide interface (1993)
    Springer
    Interface science 1 (1993), S. 139-146 
    Details
    ISSN: 1573-2746
    Keywords: Silicon ; defects ; hyperfine interactions ; oxidation ; computer simulation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract We assess several models for the environment of the P b center (Si dangling bond center) at the interface of Si(111) with its oxide. The comparison of hyperfine constants observed with those predicted using large cluster models favors a local structure in which there is an Si-Si bond within the oxide close to the Si dangling bond. Such Si-Si bonds are also suggested by a number of other experiments and are consistent with the “reactive layer” model proposed to rationalize a range of oxidation studies.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00203603
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  • 9
    Electronic Resource
    Electronic Resource
    Early stages of silicon oxidation (1995)
    Springer
    Interface science 3 (1995), S. 133-141 
    Details
    ISSN: 1573-2746
    Keywords: silicon ; Si/oxide interface ; oxidation ; Monte-Carlo ; thin-films
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract Experiments have shown that the early stages of silicon oxidation proceed layer by layer, so that one layer is essentially complete before another develops. Other experiments show that the mechanism does not involve step growth, the most obvious mechanism. We use a new approach to modelling the growth to show that these two observations can be understood when there is a rate-determining step which depends strongly on the local oxide thickness. The rate in question might be the sticking probability, or the rate of incorporation of adsorbed oxygen species into the oxide network. Such mechanisms are possible when transport by an ionic species dominates, contrary to the situation for thicker films. Our modelling suggests the mechanisms are driven by the image interaction, as in earlier suggestions by Stoneham and Tasker, rather than an effect of the electric field central to the Mott-Cabrera mechanism.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00207015
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  • 10
    Electronic Resource
    Electronic Resource
    Spin polarized hartree-fock calculations for small Li and Be clusters with and without a hydrogen impurity (1983)
    Springer
    Hyperfine interactions 15 (1983), S. 537-537 
    Details
    ISSN: 1572-9540
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02159806
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