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Ab initio simulation of three-axial deformation of perfect iron crystal
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SYSNO ASEP 0177682 Document Type C - Proceedings Paper (int. conf.) R&D Document Type Conference Paper Title Ab initio simulation of three-axial deformation of perfect iron crystal Author(s) Černý, M. (CZ)
Šandera, P. (CZ)
Pokluda, J. (CZ)
Friák, Martin (UFM-A) RID, ORCID
Šob, Mojmír (UFM-A) RID, ORCIDSource Title Materials structure and micromechanics of fracture Proceedings MSMF-3. - Brno : Vutium, 2001 - ISBN 80-214-1892-3 Pages s. 146-150 Number of pages 5 s. Action Materials Structure and Micromechanics of Fracture /3./ Event date 27.06.2001-29.06.2001 VEvent location VUT Brno Country CZ - Czech Republic Event type WRD Language eng - English Country CZ - Czech Republic Keywords ab initio calculations ; ideal strength ; lmto-asa Subject RIV BK - Fluid Dynamics R&D Projects IAA1010817 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) GA106/99/1178 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z2041904 - UFM-A Annotation 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. Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2002
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