Detail publikace

Ab initio simulation trojosé deformace dokonalého krystalu železa

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

Český název

Ab initio simulation trojosé deformace dokonalého krystalu železa

Anglický název

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

Typ

článek ve sborníku ve WoS nebo Scopus

Jazyk

en

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.

Český abstrakt

Ab initio výpočty electronické struktury a ideální pevnosti, modulu objemové pružnosti a rovnovážného mřížkového parametru železa v body-centered-cubic mřížce za trojosé napjatosti jsou provedeny použitím metody linear muffn-tin orbitals v atomic sphere aproximaci (LMTO-ASA) a full-potential linearized augmented plane waves method (FLAPW). Magnetické uspořádání bylo vzatov úvahu prostřednictvím spin-polarizovaných výpočtů. Byly použity dvě aproximace výměnně korelačního příspěvku energie, local (spin) den- sity approximation (LDA) a generalized gradient approximation (GGA). Vypočtené hodnoty jsou srovnatelné s experimentálními daty.

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 anglicky

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

Rok RIV

2001

Vydáno

27.06.2001

Nakladatel

Vutium

Místo

Brno

ISBN

80-214-1892-3

Kniha

Materials Structure & Micromechanics of Fracture (MSMF-3)

Strany od–do

146–150

Počet stran

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",
  month="June",
  pages="146--150",
  publisher="Vutium",
  address="Brno",
  isbn="80-214-1892-3"
}