Detail publikačního výsledku

Ab initio Simulation of Three-Axial Deformation of Perfect Iron Crystal

ČERNÝ, M.; ŠANDERA, P.; POKLUDA, J.; FRIÁK, M.; ŠOB, M.

Originální název

Ab initio Simulation of Three-Axial Deformation of Perfect Iron Crystal

Anglický název

Ab initio Simulation of Three-Axial Deformation of Perfect Iron Crystal

Druh

Stať ve sborníku v databázi WoS či Scopus

Originální abstrakt

Ab initio electronic structure calculations of ideal strength, bulk modulus and equilibrium lattice parameter of iron in the body-centered-cubic lattice under three-axial tension are performed using the linear muffn-tin orbitals method in atomic sphere approximation (LMTO-ASA) and the full-potential linearized augmented plane waves method (FLAPW). Magnetic ordering was taken into account by means of spin-polarized calculation. Two exchange-correlation energy approximations were employed, namely the local (spin) den- sity approximation (LDA) and the generalized gradient approximation (GGA). Computed values are compared with experimental data.

Anglický abstrakt

Ab initio electronic structure calculations of ideal strength, bulk modulus and equilibrium lattice parameter of iron in the body-centered-cubic lattice under three-axial tension are performed using the linear muffn-tin orbitals method in atomic sphere approximation (LMTO-ASA) and the full-potential linearized augmented plane waves method (FLAPW). Magnetic ordering was taken into account by means of spin-polarized calculation. Two exchange-correlation energy approximations were employed, namely the local (spin) den- sity approximation (LDA) and the generalized gradient approximation (GGA). Computed values are compared with experimental data.

Klíčová slova

Ab initio calculations, ideal strength, LMTO-ASA, FLAPW, spin polarization.

Klíčová slova v angličtině

Ab initio calculations, ideal strength, LMTO-ASA, FLAPW, spin polarization.

Autoři

ČERNÝ, M.; ŠANDERA, P.; POKLUDA, J.; FRIÁK, M.; ŠOB, M.

Vydáno

27.06.2001

Nakladatel

Vutium

Místo

Brno

ISBN

80-214-1892-3

Kniha

Materials Structure & Micromechanics of Fracture (MSMF-3)

Strany od

146

Strany do

150

Strany počet

5

BibTex

@inproceedings{BUT2820,
  author="Miroslav {Černý} and Pavel {Šandera} and Jaroslav {Pokluda} and Martin {Friák} and Mojmír {Šob}",
  title="Ab initio Simulation of Three-Axial Deformation of Perfect Iron Crystal",
  booktitle="Materials Structure & Micromechanics of Fracture (MSMF-3)",
  year="2001",
  pages="146--150",
  publisher="Vutium",
  address="Brno",
  isbn="80-214-1892-3"
}