Detail publikačního výsledku

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

Anglický název

Ab initio Modelling Deformation of Perfect Cubic Crystals under Triaxial Tension

Druh

Stať ve sborníku v databázi WoS či Scopus

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.

Anglický 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.

Klíčová slova v angličtině

Ideal strength, ab initio calculations, LMTO-ASA.

Autoři

ČERNÝ, M.; ŠANDERA, P.; POKLUDA, J.

Vydáno

27.06.2001

Nakladatel

Vutium

Místo

Brno

ISBN

80-214-1892-3

Kniha

Materials Structure & Micromechanics of Fracture (MSMF-3)

Strany od

140

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"
}