Original title: Ab initio simulation of three-axial deformation of perfect iron crystal
Authors: Černý, M. ; Šandera, P. ; Pokluda, J. ; Friák, Martin ; Šob, Mojmír
Document type: Papers
Conference/Event: Materials Structure and Micromechanics of Fracture /3./, VUT Brno (CZ), 2001-06-27 / 2001-06-29
Year: 2001
Language: eng
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 muĆn-tin orbitals method in atomic sphere ap proximation (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
Project no.: CEZ:AV0Z2041904 (CEP), IAA1010817 (CEP), GA106/99/1178 (CEP)
Funding provider: GA AV ČR, GA ČR
Host item entry: Materials structure and micromechanics of fracture Proceedings MSMF-3, ISBN 80-214-1892-3

Institution: Institute of Physics of Materials AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0074601

Permalink: http://www.nusl.cz/ntk/nusl-26471


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Research > Institutes ASCR > Institute of Physics of Materials
Conference materials > Papers