Ab initio calcuation of ideal strength for cubic crystals under three-axial tension

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.