Ab initio study of the bcc-hcp transformation in iron
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F08%3A00024423" target="_blank" >RIV/00216224:14310/08:00024423 - isvavai.cz</a>
Alternative codes found
RIV/68081723:_____/08:00320485
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Ab initio study of the bcc-hcp transformation in iron
Original language description
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.
Czech name
Studium transformace bcc-hcp z prvních principů
Czech description
Je studována fázovaá transformace bcc-hcp v železe z prvních principů.
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review B
ISSN
1098-0121
e-ISSN
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Volume of the periodical
77
Issue of the periodical within the volume
17
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
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UT code for WoS article
000256763800044
EID of the result in the Scopus database
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