Publication detail
Ab-initio Calculations of Ideal Strength of Cubic Crystals
ČERNÝ, M. ŠANDERA, P.
Czech title
Ab Initio výpočet ideální pevnosti kubických krystalů
English title
Ab-initio Calculations of Ideal Strength of Cubic Crystals
Type
conference paper
Language
en
Original abstract
Ab initio calculations of ideal strength of cubic crystals under three-axial tension are performed using the LMTO-ASA method. Computed values are compared with those obtained previously by means of semi-empirical 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 and cohesive energy.
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 calculations of ideal strength of cubic crystals under three-axial tension are performed using the LMTO-ASA method. Computed values are compared with those obtained previously by means of semi-empirical 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 and cohesive energy.
Keywords in English
ab initio calculations, ideal strength, cubic crystals
Released
01.01.1999
Publisher
MATFYZPRESS
Location
Praha
ISBN
80-85863-46-4
Book
WDS'99 Proceedings of Contributed Papers
Journal
Nezařazené články
Edition number
1
Pages count
5
BIBTEX
@inproceedings{BUT3217,
author="Miroslav {Černý} and Pavel {Šandera},
title="Ab-initio Calculations of Ideal Strength of Cubic Crystals",
journal="Nezařazené články",
booktitle="WDS'99 Proceedings of Contributed Papers",
year="1999",
month="January",
publisher="MATFYZPRESS",
address="Praha",
isbn="80-85863-46-4"
}