Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni(2)MnGa shape memory alloys from first principles

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	Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni(2)MnGa shape memory alloys from first principles
	C. M. Li; H. B. Luo; Q. M. Hu; R. Yang; B. Johansson; L. Vitos
	2011
发表期刊	Physical Review B
ISSN	1098-0121
卷号	84 期号:2
摘要	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.
部门归属	[li, chun-mei; hu, qing-miao; johansson, borje; vitos, levente] royal inst technol, dept mat sci & engn, se-10044 stockholm, sweden. [li, chun-mei; luo, hu-bin; hu, qing-miao; yang, rui] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [johansson, borje; vitos, levente] uppsala univ, condensed matter theory grp, dept phys, se-75120 uppsala, sweden. [johansson, borje] dalian univ technol, sch phys & optoelect technol, dalian 116024, peoples r china. [johansson, borje] dalian univ technol, coll adv sci & technol, dalian 116024, peoples r china. [vitos, levente] res inst solid state phys & opt, h-1525 budapest, hungary.;li, cm (reprint author), royal inst technol, dept mat sci & engn, se-10044 stockholm, sweden;qmhu@imr.ac.cn
关键词	Ni-mn-ga Magnetic-properties Martensitic-transformation Heusler Alloys Ab-initio Phase-transformation Potential Model Landau Theory Approximation Indium
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30454
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. M. Li,H. B. Luo,Q. M. Hu,et al. Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni(2)MnGa shape memory alloys from first principles[J]. Physical Review B,2011,84(2).
APA	C. M. Li,H. B. Luo,Q. M. Hu,R. Yang,B. Johansson,&L. Vitos.(2011).Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni(2)MnGa shape memory alloys from first principles.Physical Review B,84(2).
MLA	C. M. Li,et al."Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni(2)MnGa shape memory alloys from first principles".Physical Review B 84.2(2011).