Publication detail
Ab initio Modelling Deformation of Perfect Cubic Crystals under Triaxial Tension
ČERNÝ, M. ŠANDERA, P. POKLUDA, J.
English title
Ab initio Modelling Deformation of Perfect Cubic Crystals under Triaxial Tension
Type
Paper in proceedings (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. Two exchange-correlation term approximations (LDA, GGA) were applied. 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
Ideal strength, ab initio calculations, LMTO-ASA.
Released
2001-06-27
Publisher
Vutium
Location
Brno
ISBN
80-214-1892-3
Book
Materials Structure & Micromechanics of Fracture (MSMF-3)
Pages from–to
140–
Pages count
6
BIBTEX
@inproceedings{BUT2819,
author="Miroslav {Černý} and Pavel {Šandera} and Jaroslav {Pokluda}",
title="Ab initio Modelling Deformation of Perfect Cubic Crystals under Triaxial Tension",
booktitle="Materials Structure & Micromechanics of Fracture (MSMF-3)",
year="2001",
pages="6",
publisher="Vutium",
address="Brno",
isbn="80-214-1892-3"
}