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  • American Institute of Physics (AIP)  (6)
  • 1
    Electronic Resource
    Electronic Resource
    Generalized expressions for the calculation of elastic constants by computer simulation (1989)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 65 (1989), S. 2991-2997 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The general expressions, valid for any potential, for the calculation of elastic constants through computer simulation are given. At zero temperature, the elastic constants are found to be the sum of a generalization of the Born term and a term accounting for internal relaxations that arise when a system with more than one atom in the primitive unit cell is strained. The fluctuation formulae used in finite temperature simulations are found to be straightforward generalizations of those used for pair potentials. The connection between the finite-temperature and zero-temperature methods is also made.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.342716
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  • 2
    Electronic Resource
    Electronic Resource
    Stress and elastic constants in anisotropic solids: Molecular dynamics techniques (1988)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 64 (1988), S. 1152-1154 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The local stress tensor commonly used in statistical mechanics is cast in a form useful for molecular dynamics (MD) simulations. It is then used to derive fluctuation formulas for the local elastic constants of a system. The formulas are used in an MD measurement of the local elastic constants of an ideal crystal which are found to be in good agreement with the bulk elastic constants of the same system.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.341877
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  • 3
    Electronic Resource
    Electronic Resource
    Formalism for the calculation of local elastic constants at grain boundaries by means of atomistic simulation (1990)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 67 (1990), S. 2370-2379 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A new formalism for use in atomistic simulations to calculate the full local elastic-constant tensor in terms of local stresses and strains is presented. Results of simulations on a high-angle (001) twist grain boundary are illustrated, using both a Lennard–Jones potential for Cu and an embedded-atom potential for Au. The two conceptionally rather different potentials show similar anomalies in all elastic constants, confined to within a few lattice planes of the grain boundary, with an especially dramatic reduction in the resistance to shear parallel to the grain-boundary plane. It is found that the primary cause of the anomalies is the atomic disorder near the grain boundary, as evidenced by the slice-by-slice radial distribution functions for the inhomogeneous interface system.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.345533
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  • 4
    Electronic Resource
    Electronic Resource
    Anomalous elastic behavior in superlattices of twist grain boundaries in silicon (1990)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 67 (1990), S. 6747-6759 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The elastic constants and moduli of superlattices of high-angle twist grain boundaries on the two densest crystallographic planes of silicon are calculated using Stillinger and Weber's three-body potential. While in both cases the Young's and shear moduli are found to be softened, the Poisson ratios and some elastic constants, in particular C33 (in the direction of the interface-plane normal), are found to be hardened. It is shown that the elastic behavior is determined by the structural disorder at the interfaces, and that it cannot be understood in terms of the dimensional changes of the system alone. A comparison with similar calculations for metallic superlattices elucidates the role of the covalent nature of bonding of silicon on its elastic behavior.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.345113
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  • 5
    Electronic Resource
    Electronic Resource
    Origin of the supermodulus effect in metallic superlattices (1989)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 66 (1989), S. 1961-1964 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: We suggest that the maximum in Young's and the biaxial modulus observed for composition-modulated metallic superlattices arises from the same physical causes as the minimum observed in the shear modulus, namely the mutual attraction between the interfaces. We also suggest that anomalies similar to those in the elastic moduli do not exist in the elastic constants.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.344332
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  • 6
    Electronic Resource
    Electronic Resource
    Molecular dynamics calculation of free energy (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 6525-6528 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The results of a systematic study of a recently proposed method by Frenkel and Ladd for calculating free energies via molecular dynamics are reported. Internal measures of the error, the effect of varying parameters, and comparison of the relative computational efficiency of the method compared to other methods is considered. In particular, agreement with the quasiharmonic method is shown for temperatures up to 75% of melting.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454437
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