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Structural and elastic properties of Ni2+xMn1-xGa alloys
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2011 (English)In: Physica. B, Condensed matter, ISSN 0921-4526, E-ISSN 1873-2135, Vol. 406, no 11, 2240-2244 p.Article in journal (Refereed) Published
Abstract [en]

The structural parameters and the energetics of the Ni2+xMn1-xGa 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
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-154891DOI: 10.1016/j.physb.2011.03.040ISI: 000290951200032OAI: oai:DiVA.org:uu-154891DiVA: diva2:422605
Available from: 2011-06-13 Created: 2011-06-13 Last updated: 2017-12-11Bibliographically approved

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Vitos, LeventeSanyal, Biplab

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