Site preference and elastic properties of Fe-, Co-, and Cu-doped Ni${}_{2}$MnGa shape memory alloys from first principles

Site preference and elastic properties of Fe-, Co-, and Cu-doped Ni $_{2}$ MnGa shape memory alloys from first principles

Chun-Mei Li, Hu-Bin Luo, Qing-Miao Hu, Rui Yang, Börje Johansson, and Levente Vitos

Phys. Rev. B 84, 024206 – Published 11 July 2011

Abstract

The site preference and elastic properties of Fe-, Co-, and Cu-doped Ni $_{2}$ MnGa alloys are investigated by using the first-principles exact muffin-tin orbital method in combination with coherent-potential approximation. It is shown that Fe atom prefers to occupy the Mn and Ni sublattices even in Ga-deficient alloys; Co has strong tendency to occupy the Ni sublattice in all types of alloys; Cu atoms always occupy the sublattice of the host elements in deficiency. For most of the alloys with stable site occupations, both the electron density $n$ and the shear modulus $C^{'}$ can be considered as predictors of the composition dependence of the martensitic transition temperature $T_{M}$ of the alloys. The physics underlying the composition-dependent $C^{'}$ are discussed based on the calculated density of states.

Received 11 February 2011

DOI:https://doi.org/10.1103/PhysRevB.84.024206

Authors & Affiliations

Chun-Mei Li^1,2, Hu-Bin Luo², Qing-Miao Hu^1,2,*, Rui Yang², Börje Johansson^1,3,4, and Levente Vitos^1,3,5

¹Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm SE-100 44, Sweden
²Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang 110016, China
³Condensed Matter Theory Group, Physics Department, Uppsala University, P.O. Box 516, SE-75120 Uppsala, Sweden
⁴School of Physics and Optoelectronic Technology & College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China
⁵Research Institute for Solid State Physics and Optics, P.O. Box 49, H-1525 Budapest, Hungary

^*qmhu@imr.ac.cn

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Vol. 84, Iss. 2 — 1 July 2011

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