Detail publikace
Ab initio Simulation of Three-Axial Deformation of Perfect Iron Crystal
ČERNÝ, M. ŠANDERA, P. POKLUDA, J. FRIÁK, M. ŠOB, M.
Anglický název
Ab initio Simulation of Three-Axial Deformation of Perfect Iron Crystal
Typ
Stať ve sborníku v databázi WoS či 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.
Klíčová slova anglicky
Ab initio calculations, ideal strength, LMTO-ASA, FLAPW, spin polarization.
Vydáno
2001-06-27
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",
pages="146--150",
publisher="Vutium",
address="Brno",
isbn="80-214-1892-3"
}