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Structural and elastic properties of Ni2+xMn1−xGa alloys
Department of Physics and Astronomy, Uppsala University.ORCID iD: 0000-0003-2832-3293
2011 (English)In: Physica. B, Condensed matter, ISSN 0921-4526, Vol. 406, no 11, 2240-2244 p.Article in journal (Refereed) Published
Abstract [en]

The structural parameters and the energetics of the Ni(2+x)Mn(1-x)Ga alloys have been investigated by the first-principles Exact Muffin Tin Orbital-Coherent Potential Approximation (EMTO-CPA) for 0.10 < x < 0.30. The difference in total energies (delta E) between the low-temperature tetragonal phase and the high-temperature cubic phase has been considered as a qualitative indicator of the martensitic transformation temperature T(m). The qualitative behavior of delta E with variation of x has been found to be in agreement with the experimentally observed variation of T(m) with x. The elastic constants for the entire range of x have also been calculated and the determination of a relationship between delta E and the elastic shear modulus has been attempted. It is seen that delta E varies linearly with elastic shear modulus C', qualitatively similar to the relation between T(m) and C'. The energetics calculated with the EMTO method agrees quite well with the all-electron full-potential results ensuring the accuracy of the method. These results show that the EMTO-CPA method is one of the most reliable and accurate first-principles methods, in the context of off-stoichiometric alloys which undergo martensitic phase transformations.

Place, publisher, year, edition, pages
2011. Vol. 406, no 11, 2240-2244 p.
Keyword [en]
Martensitic alloy, Density functional theory, Coherent potential approximation, Exact muffin tin orbital method, Elastic constant
National Category
Natural Sciences
URN: urn:nbn:se:kth:diva-84437DOI: 10.1016/j.physb.2011.03.040ISI: 000290951200032OAI: diva2:499336
QC 20120217Available from: 2012-02-13 Created: 2012-02-13 Last updated: 2012-02-17Bibliographically approved

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Vitos, Levente
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