First-principles investigation of the composition dependent properties of Ni2+xMn1-xGa shape-memory alloys

doi:10.1103/PhysRevB.82.024201

IMR OpenIR

	First-principles investigation of the composition dependent properties of Ni2+xMn1-xGa shape-memory alloys
	Li, Chun-Mei 1,2; Luo, Hu-Bin 1; Hu, Qing-Miao 1,2; Yang, Rui 1; Johansson, Borje 2,3,4,5; Vitos, Levente 2,3,6
通讯作者	Hu, Qing-Miao(qmhu@imr.ac.cn)
	2010-07-07
发表期刊	PHYSICAL REVIEW B
ISSN	1098-0121
卷号	82 期号:2 页码:9
摘要	The composition dependent lattice parameter, phase stability, elastic moduli, and magnetic transition temperature of the Ni2+xMn1-xGa shape-memory alloys are studied by using the first-principles exact muffin-tin orbital method in combination with the coherent potential approximation. The lattice parameter and tetragonal shear modulus of the cubic L-21 austenite phase decreases linearly with increasing concentration x of excess Ni atoms. The heats of formation of both cubic L-21 and tetragonal beta''' phases and their difference increase with x, indicating decreasing stability of the cubic and tetragonal phases and increasing driving force for the L-21 to beta''' martensitic transition. Investigating the electronic density of states, we find that the Ni-induced decreasing phase stability can mainly be ascribed to the weakening of the covalent bonding between minority spin states of Ni and Ga. Using the computed parameters, the composition dependence of the martensitic transition temperature is discussed. The theoretical Curie temperature, estimated from the Heisenberg model in combination with the mean-field approximation, is larger for the beta''' phase than for the L-21 phase. For both phases, the Curie temperature decreases nearly linearly with increasing x.
资助者	MoST of China ; NSFC ; The Swedish Research Council ; Swedish Foundation for Strategic Research ; Swedish Energy Agency ; Carl Tryggers Foundation
DOI	10.1103/PhysRevB.82.024201
收录类别	SCI
语种	英语
资助项目	MoST of China[2006CB605104] ; NSFC[50871114] ; NSFC[08-02-92201a] ; The Swedish Research Council ; Swedish Foundation for Strategic Research ; Swedish Energy Agency ; Carl Tryggers Foundation
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000279600400001
出版者	AMER PHYSICAL SOC
引用统计	被引频次：69[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/321006/101855
专题	中国科学院金属研究所
通讯作者	Hu, Qing-Miao
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden 3.Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, SE-75121 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. First-principles investigation of the composition dependent properties of Ni2+xMn1-xGa shape-memory alloys[J]. PHYSICAL REVIEW B,2010,82(2):9.
APA	Li, Chun-Mei,Luo, Hu-Bin,Hu, Qing-Miao,Yang, Rui,Johansson, Borje,&Vitos, Levente.(2010).First-principles investigation of the composition dependent properties of Ni2+xMn1-xGa shape-memory alloys.PHYSICAL REVIEW B,82(2),9.
MLA	Li, Chun-Mei,et al."First-principles investigation of the composition dependent properties of Ni2+xMn1-xGa shape-memory alloys".PHYSICAL REVIEW B 82.2(2010):9.