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Determination of symmetry reduced structures by a soft-phonon analysis in Ni2MnGa

Published online by Cambridge University Press:  01 February 2011

Tilmann Hickel ,
Matthe A. Uijttewaal ,
Blazej Grabowski  and
Jörg Neugebauer
Tilmann Hickel
Affiliation:
[email protected], Max-Planck-Insitut fuer Eisenforschung GmbH, Computational Materials Design, Max-Planck-Str. 1, Duesseldorf, 40237, Germany, +49(0)211 6792-575, +49(0)211 6792-575
Matthe A. Uijttewaal
Affiliation:
[email protected], Max-Planck-Insitut für Eisenforschung GmbH, Computational Materials Design, Max-Planck-Str. 1, Düsseldorf, 40237, Germany
Blazej Grabowski
Affiliation:
[email protected], Max-Planck-Insitut für Eisenforschung GmbH, Computational Materials Design, Max-Planck-Str. 1, Düsseldorf, 40237, Germany
Jörg Neugebauer
Affiliation:
[email protected], Max-Planck-Insitut für Eisenforschung GmbH, Computational Materials Design, Max-Planck-Str. 1, Düsseldorf, 40237, Germany
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Abstract

The shape memory effect of Ni2MnGa is closely related to the fact that the material undergoes a martensitic phase transition, which results in symmetry reductions and deformations when cooling down. However, there are still substantial uncertainties about the phase diagram in the martensitic phase. Particularly challenging is the determination of those phases, which are characterized by shuffling structures. We have applied density functional theory to this problem, which allows an accurate determination of the potential energy surface as a function of the lattice constants. Based on these results we compute ab initio phonon spectra and discuss in detail how they can be used to extract detailed information about the type of shuffling structures and to systematically and efficiently identify stable atomic configurations.

Keywords

simulationstructuralphase transformation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1050: Symposium BB – Magnetic Shape Memory Alloys , 2007 , 1050-BB03-02
Copyright
Copyright © Materials Research Society 2008

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