Publication detail
Ab initio Simulation of Three-Axial Deformation of Perfect Iron Crystal
ČERNÝ, M. ŠANDERA, P. POKLUDA, J. FRIÁK, M. ŠOB, M.
English title
Ab initio Simulation of Three-Axial Deformation of Perfect Iron Crystal
Type
Paper in proceedings (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.
Keywords in English
Ab initio calculations, ideal strength, LMTO-ASA, FLAPW, spin polarization.
Released
2001-06-27
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",
pages="146--150",
publisher="Vutium",
address="Brno",
isbn="80-214-1892-3"
}