Abstract
Ab initio calculation of ideal strength of cubic crystals under three-axial tension was performed using the LMTO-ASA method. Computed values are in a good agreement with those obtained previously by means of semi-empirical polynomial approach. The values of equilibrium lattice parameter obtained in the framework of ab initio method are well comparable with the experimental data whereas a less satisfactory agreement was achieved in the case of bulk moduli.
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Černý, M., Šandera, P. & Pokluda, J. Ab initio calcuation of ideal strength for cubic crystals under three-axial tension. Czechoslovak Journal of Physics 49, 1495–1501 (1999). https://doi.org/10.1023/A:1021166130232
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DOI: https://doi.org/10.1023/A:1021166130232