Publication detail
Ab Initio Calculation of Ideal Strength for Cubic Crystals Under Three-axial Tension
ČERNÝ, M. ŠANDERA, P. POKLUDA, J.
Czech title
Ab Initio výpočet ideální pevnosti kubických krystalů při trojosém zatížení
English title
Ab Initio Calculation of Ideal Strength for Cubic Crystals Under Three-axial Tension
Type
journal article - other
Language
en
Original 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. Values of equilibrium lattice parameter obtained in the framework of ab initio method are well comparable with experimental data whereas a less satisfactory agreement was achieved in case of bulk moduli.
Czech abstract
Ab initio výpočty ideální pevnosti kubických krystalů pod trojosým tahovým zatížením jsou provedeny pomocí LMTO-ASA metody. Computed values are compared with those obtained previously by means of semi-empirical approach. Hodnoty rovnovážného mřížkového parametru získané prostřednictvím ab initio metod jsou dobře srovnatelné s experimentálními daty zatímco méně uspokojivý souhlas byl dosažen v případě modulů objemové pružnosti a kohezní energie.
English 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. Values of equilibrium lattice parameter obtained in the framework of ab initio method are well comparable with experimental data whereas a less satisfactory agreement was achieved in case of bulk moduli.
Keywords in English
ab initio calculations, isotropic tension, strength
Released
01.01.1999
ISSN
0011-4626
Journal
Czechoslovak Journal of Physics
Volume
49
Number
10
Pages count
7
BIBTEX
@article{BUT39942,
author="Miroslav {Černý} and Pavel {Šandera} and Jaroslav {Pokluda},
title="Ab Initio Calculation of Ideal Strength for Cubic Crystals Under Three-axial Tension",
journal="Czechoslovak Journal of Physics",
year="1999",
volume="49",
number="10",
month="January",
issn="0011-4626"
}