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ČERNÝ, M. ŠANDERA, P. POKLUDA, J. FRIÁK, M. ŠOB, M.
Original Title
Ab initio Simulation of Three-Axial Deformation of Perfect Iron Crystal
Type
conference paper
Language
English
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
Ab initio calculations, ideal strength, LMTO-ASA, FLAPW, spin polarization.
Authors
ČERNÝ, M.; ŠANDERA, P.; POKLUDA, J.; FRIÁK, M.; ŠOB, M.
RIV year
2001
Released
27. 6. 2001
Publisher
Vutium
Location
Brno
ISBN
80-214-1892-3
Book
Materials Structure & Micromechanics of Fracture (MSMF-3)
Pages from
146
Pages to
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" }