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@inproceedings{388217,
author = {Černý, Miroslav and Šandera, Jan and Pokluda, Jaroslav and Friák, Martin and Šob, Mojmír},
address = {VUTIM, VUT Brno},
booktitle = {Materials structure and micromechanics of fracture Proceedings MSMF-3},
keywords = {Ab initio calculations; ideal strength; LMTO-ASA; FLAPW; spin polarization.},
language = {eng},
location = {VUTIM, VUT Brno},
isbn = {80-214-1892-3},
pages = {146-150},
publisher = {Šandera P.},
title = {AB INITIO SIMULATION OF THREE-AXIAL DEFORMATION OF PERFECT IRON CRYSTAL},
year = {2001}
}
TY - JOUR
ID - 388217
AU - Černý, Miroslav - Šandera, Jan - Pokluda, Jaroslav - Friák, Martin - Šob, Mojmír
PY - 2001
TI - AB INITIO SIMULATION OF THREE-AXIAL DEFORMATION OF PERFECT IRON CRYSTAL
VL - MSMF Proceedings
PB - Šandera P.
CY - VUTIM, VUT Brno
SN - 8021418923
KW - Ab initio calculations
KW - ideal strength
KW - LMTO-ASA
KW - FLAPW
KW - spin polarization.
N2 - 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.
ER -
ČERNÝ, Miroslav, Jan ŠANDERA, Jaroslav POKLUDA, Martin FRIÁK and Mojmír ŠOB. AB INITIO SIMULATION OF THREE-AXIAL DEFORMATION OF PERFECT IRON CRYSTAL. In \textit{Materials structure and micromechanics of fracture Proceedings MSMF-3}. VUTIM, VUT Brno: Šandera P. p.~146-150. MSMF Proceedings. ISBN~80-214-1892-3. 2001.
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