Ab initio simulation of three-axial deformation of perfect iron crystal

0177682 - UFM-A 20013186 RIV SIGLE CZ eng C - Conference Paper (international conference)
Černý, M. - Šandera, P. - Pokluda, J. - Friák, Martin - Šob, Mojmír
Ab initio simulation of three-axial deformation of perfect iron crystal.
Materials structure and micromechanics of fracture Proceedings MSMF-3. Brno: Vutium, 2001, s. 146-150. ISBN 80-214-1892-3.
[Materials Structure and Micromechanics of Fracture /3./. VUT Brno (CZ), 27.06.2001-29.06.2001]
R&D Projects: GA AV ČR IAA1010817; GA ČR GA106/99/1178
Institutional research plan: CEZ:AV0Z2041904
Keywords : ab initio calculations * ideal strength * lmto-asa
Subject RIV: BK - Fluid Dynamics

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.
Permanent Link: http://hdl.handle.net/11104/0074601