Publication detail
Ab initio Simulation of Three-Axial Deformation of Perfect Iron Crystal
ČERNÝ, M. ŠANDERA, P. POKLUDA, J. FRIÁK, M. ŠOB, M.
Czech title
Ab initio simulation trojosé deformace dokonalého krystalu železa
English title
Ab initio Simulation of Three-Axial Deformation of Perfect Iron Crystal
Type
conference paper
Language
en
Original abstract
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.
Czech abstract
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.
English abstract
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.
Keywords in English
Ab initio calculations, ideal strength, LMTO-ASA, FLAPW, spin polarization.
RIV year
2001
Released
27.06.2001
Publisher
Vutium
Location
Brno
ISBN
80-214-1892-3
Book
Materials Structure & Micromechanics of Fracture (MSMF-3)
Pages from–to
146–150
Pages count
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"
}