Detailed Information on Publication Record
2008
Ab initio study of the bcc-hcp transformation in iron
FRIÁK, Martin and Mojmír ŠOBBasic information
Original name
Ab initio study of the bcc-hcp transformation in iron
Name in Czech
Studium transformace bcc-hcp z prvních principů
Authors
FRIÁK, Martin (203 Czech Republic) and Mojmír ŠOB (203 Czech Republic, guarantor, belonging to the institution)
Edition
Physical Review B, USA, The American Physical Society, 2008, 1098-0121
Other information
Language
English
Type of outcome
Článek v odborném periodiku
Field of Study
10302 Condensed matter physics
Country of publisher
United States of America
Confidentiality degree
není předmětem státního či obchodního tajemství
Impact factor
Impact factor: 3.322
RIV identification code
RIV/00216224:14310/08:00024423
Organization unit
Faculty of Science
UT WoS
000256763800044
Keywords in English
electronic structure; phase transformations; iron
Tags
International impact, Reviewed
Změněno: 30/5/2012 18:20, prof. RNDr. Mojmír Šob, DrSc.
V originále
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.
In Czech
Je studována fázovaá transformace bcc-hcp v železe z prvních principů.
Links
| GA202/06/1509, research and development project |
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| MSM0021622410, plan (intention) |
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