Detail publikace

Ab initio Modelling Deformation of Perfect Cubic Crystals under Triaxial Tension

ČERNÝ, M. ŠANDERA, P. POKLUDA, J.

Originální název

Ab initio Modelling Deformation of Perfect Cubic Crystals under Triaxial Tension

Typ

článek ve sborníku ve WoS nebo Scopus

Jazyk

angličtina

Originální abstrakt

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.

Klíčová slova

Ideal strength, ab initio calculations, LMTO-ASA.

Autoři

ČERNÝ, M.; ŠANDERA, P.; POKLUDA, J.

Rok RIV

2001

Vydáno

27. 6. 2001

Nakladatel

Vutium

Místo

Brno

ISBN

80-214-1892-3

Kniha

Materials Structure & Micromechanics of Fracture (MSMF-3)

Strany od

140

Strany do

145

Strany počet

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"
}