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AB Initio Study of Changes in the Magnetism of Iron During the BCC-HCP Phase Transformation

Published online by Cambridge University Press:  10 February 2011

M. Šob ,
M. Friák ,
L.G. Wang  and
V. Vitek
M. Šob
Affiliation:
Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Žižkova 22, CZ-616 62 Brno, Czech Republic, mojmir@ipm.cz
M. Friák
Affiliation:
Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Žižkova 22, CZ-616 62 Brno, Czech Republic, mojmir@ipm.cz Faculty of Science, Masaryk University, Kotlářská 2, CZ-611 37 Brno, Czech Republic
L.G. Wang
Affiliation:
Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Žižkova 22, CZ-616 62 Brno, Czech Republic, mojmir@ipm.cz
V. Vitek
Affiliation:
Department of Materials Science and Engineering, University of Pennsylvania, 3231 Walnut St., Philadelphia, PA 19104-6272, U. S. A.
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Abstract

The pressure-induced bcc-hcp transformation in iron is studied ab initio by following a constant-volume one-parameter transformation path. The calculations are performed in the generalized gradient approximation (GGA). It is shown that the analysis of both spin-polarized and non-spin-polarized states is essential in order to correctly obtain the energetics of the phase transformation. 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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 538: Symposium J – Multiscale Modelling of Materials , 1998 , 523
Copyright
Copyright © Materials Research Society 1999

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