Ab initio calcuation of ideal strength for cubic crystals under three-axial tension |
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Authors: | Černý Miroslav Šandera Pavel Pokluda Jaroslav |
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Affiliation: | (1) Institute of Engineering Physics, Faculty of Mechanical Engineering, Brno University of Technology, Technická 2, 616 69 Brno, Czech Republic |
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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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