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@article{814295,
author = {Friák, Martin and Šob, Mojmír},
article_location = {USA},
article_number = {17},
keywords = {electronic structure; phase transformations; iron},
language = {eng},
issn = {1098-0121},
journal = {Physical Review B},
title = {Ab initio study of the bcc-hcp transformation in iron},
volume = {77},
year = {2008}
}
TY - JOUR
ID - 814295
AU - Friák, Martin - Šob, Mojmír
PY - 2008
TI - Ab initio study of the bcc-hcp transformation in iron
JF - Physical Review B
VL - 77
IS - 17
SP - 174117
EP - 174117
PB - The American Physical Society
SN - 10980121
KW - electronic structure
KW - phase transformations
KW - iron
N2 - We present a first-principles study of four magnetic phases of iron along a transformation path connecting the bcc and hcp structures at various atomic volumes using the generalized gradient approximation. The total energies and magnetic moments are calculated using the full-potential method and are displayed in contour plots as functions of the parameter of the path and volume; borderlines between various magnetic phases are shown. A low-symmetry antiferromagnetic state with a total energy lower than that of the equilibrium nonmagnetic hcp state is found. A comprehensive picture of the martensitic transition from cubic to orthorhombic iron including both the magnetic and the structural degrees of freedom is presented, and an alternative three-stage mechanism is proposed.
ER -
FRIÁK, Martin and Mojmír ŠOB. Ab initio study of the bcc-hcp transformation in iron. \textit{Physical Review B}. USA: The American Physical Society, 2008, vol.~77, No~17, p.~174117-174123. ISSN~1098-0121.
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