Název:
Ab initio simulation of three-axial deformation of perfect iron crystal
Autoři:
Černý, M. ; Šandera, P. ; Pokluda, J. ; Friák, Martin ; Šob, Mojmír Typ dokumentu: Příspěvky z konference Konference/Akce: Materials Structure and Micromechanics of Fracture /3./, VUT Brno (CZ), 2001-06-27 / 2001-06-29
Rok:
2001
Jazyk:
eng
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 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.
Klíčová slova:
ab initio calculations; ideal strength; lmto-asa Číslo projektu: CEZ:AV0Z2041904 (CEP), IAA1010817 (CEP), GA106/99/1178 (CEP) Poskytovatel projektu: GA AV ČR, GA ČR Zdrojový dokument: Materials structure and micromechanics of fracture Proceedings MSMF-3, ISBN 80-214-1892-3
Instituce: Ústav fyziky materiálů AV ČR
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Informace o dostupnosti dokumentu:
Dokument je dostupný v příslušném ústavu Akademie věd ČR. Původní záznam: http://hdl.handle.net/11104/0074601