Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni2MnGa shape memory alloys from first principles

doi:10.1103/PhysRevB.84.024206

IMR OpenIR

	Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni2MnGa shape memory alloys from first principles
	Li, Chun-Mei 1,2; Luo, Hu-Bin 2; Hu, Qing-Miao 1,2; Yang, Rui 2; Johansson, Borje 1,3,4,5; Vitos, Levente 1,3,6
通讯作者	Li, Chun-Mei()
	2011-07-11
发表期刊	PHYSICAL REVIEW B
ISSN	1098-0121
卷号	84 期号:2 页码:10
摘要	The site preference and elastic properties of Fe-, Co-, and Cu-doped Ni2MnGa 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.
资助者	Swedish Research Council ; Swedish Steel Producers' Association ; Carl Tryggers Foundation ; Goran Gustafsson Foundation ; Hungarian Scientific Research Fund ; MoST of China ; NSFC
DOI	10.1103/PhysRevB.84.024206
收录类别	SCI
语种	英语
资助项目	Swedish Research Council ; Swedish Steel Producers' Association ; Carl Tryggers Foundation ; Goran Gustafsson Foundation ; Hungarian Scientific Research Fund[OTKA 84078] ; MoST of China[2011CB606404] ; NSFC[50871114]
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000292599600002
出版者	AMER PHYSICAL SOC
引用统计	被引频次：79[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/103676
专题	中国科学院金属研究所
通讯作者	Li, Chun-Mei
作者单位	1.Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 3.Uppsala Univ, Condensed Matter Theory Grp, Dept Phys, SE-75120 Uppsala, Sweden 4.Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China 5.Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China 6.Res Inst Solid State Phys & Opt, H-1525 Budapest, Hungary
推荐引用方式 GB/T 7714	Li, Chun-Mei,Luo, Hu-Bin,Hu, Qing-Miao,et al. Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni2MnGa shape memory alloys from first principles[J]. PHYSICAL REVIEW B,2011,84(2):10.
APA	Li, Chun-Mei,Luo, Hu-Bin,Hu, Qing-Miao,Yang, Rui,Johansson, Borje,&Vitos, Levente.(2011).Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni2MnGa shape memory alloys from first principles.PHYSICAL REVIEW B,84(2),10.
MLA	Li, Chun-Mei,et al."Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni2MnGa shape memory alloys from first principles".PHYSICAL REVIEW B 84.2(2011):10.