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@inproceedings{247611,
author = {Šob, Mojmír and Friák, Martin and Wang, L.G. and Vitek, Václav},
address = {Sendai (Japan)},
booktitle = {Proceedings of International Conference On Solid-Solid Phase Transformation '99},
keywords = {Ab initio calculations; phase transformations; magnetism},
language = {eng},
location = {Sendai (Japan)},
isbn = {4-88903-401-3},
pages = {855-858},
publisher = {M. Koiwa, T. Otsuka, T. Miyazaki},
title = {Ab initio study of displacive phase transformations in iron},
year = {1999}
}
TY - JOUR
ID - 247611
AU - Šob, Mojmír - Friák, Martin - Wang, L.G. - Vitek, Václav
PY - 1999
TI - Ab initio study of displacive phase transformations in iron
VL - vol. 12
PB - M. Koiwa, T. Otsuka, T. Miyazaki
CY - Sendai (Japan)
SN - 4889034013
KW - Ab initio calculations
KW - phase transformations
KW - magnetism
N2 - The bcc--hcp and bcc--fcc transformations in iron are studied ab initio by following a constant-volume one-parameter transformation paths. Exchange-correlation energy is obtained within the generalized gradient approximation (GGA). Our calculations make it possible to locate, with high precision, the transition configuration at which the bcc ferromagnetic structure transforms into the hcp nonmagnetic structure as well as the transition from the high-spin state to a low-spin state along the bcc--fcc transformation path.
ER -
ŠOB, Mojmír, Martin FRIÁK, L.G. WANG a Václav VITEK. Ab initio study of displacive phase transformations in iron. In \textit{Proceedings of International Conference On Solid-Solid Phase Transformation '99}. Sendai (Japan): M. Koiwa, T. Otsuka, T. Miyazaki, 1999, s.~855-858. vol. 12. ISBN~4-88903-401-3.
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