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Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni2MnGa shape memory alloys from first principles
Li, Chun-Mei1,2; Luo, Hu-Bin2; Hu, Qing-Miao1,2; Yang, Rui2; Johansson, Borje1,3,4,5; Vitos, Levente1,3,6
Corresponding AuthorLi, Chun-Mei()
2011-07-11
Source PublicationPHYSICAL REVIEW B
ISSN1098-0121
Volume84Issue:2Pages:10
AbstractThe 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.
Funding OrganizationSwedish Research Council ; Swedish Steel Producers' Association ; Carl Tryggers Foundation ; Goran Gustafsson Foundation ; Hungarian Scientific Research Fund ; MoST of China ; NSFC
DOI10.1103/PhysRevB.84.024206
Indexed BySCI
Language英语
Funding ProjectSwedish 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 Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000292599600002
PublisherAMER PHYSICAL SOC
Citation statistics
Cited Times:54[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/103676
Collection中国科学院金属研究所
Corresponding AuthorLi, Chun-Mei
Affiliation1.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
Recommended Citation
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.
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