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"
}