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Site occupancy, magnetic moments, and elastic constants of off-stoichiometric Ni2MnGa from first-principles calculations

文献类型：期刊论文

作者Hu, Qing-Miao7,8; Li, Chun-Mei8; Yang, Rui; Kulkova, Svetlana E.6; Bazhanov, Dmitry I.5; Johansson, Borje1,3,4,7; Vitos, Levente1,2,7
刊名PHYSICAL REVIEW B
出版日期2009-04-01
卷号79期号:14页码:8
关键词density functional theory elastic constants elastic moduli ferromagnetic materials gallium alloys linear muffin-tin orbital method magnetic moments magnetomechanical effects manganese alloys martensitic transformations nickel alloys shape memory effects shear modulus stoichiometry
ISSN号1098-0121
DOI10.1103/PhysRevB.79.144112
通讯作者Hu, Qing-Miao(qmhu@imr.ac.cn)
英文摘要The site occupancy and elastic modulus of off-stoichiometric Ni2MnGa alloys are investigated by the use of the first-principles exact muffin-tin orbital method in combination with coherent-potential approximation. The stable site occupancy at 300 K is determined by comparing the free energies of the alloys with different site-occupation configurations. It is shown that, for most of the off-stoichiometric Ni2MnGa, the "normal" site occupation is favorable, i.e., the excess atoms of the rich component occupy the sublattice(s) of the deficient one(s). Nevertheless, for the Ga-rich alloys, the excess Ga atoms have strong tendency to take the Mn sublattice no matter if Mn is deficient or not. Based on the determined site occupancy, the elastic moduli of the off-stoichiometric Ni2MnGa are calculated. We find that, in general, the bulk modulus increases with increasing e/a ratio (i.e., the number of valence electrons per atom). The shear moduli C-' and C-44 change oppositely with e/a ratio: C-' decreases but C-44 increases with increasing e/a. However, the Mn-rich Ga-deficient alloys deviate significantly from this general trend. The correlation of calculated elastic moduli and available experimental martensitic transformation temperatures (T-M) demonstrates that the alloy with larger C-' than that of the perfect Ni2MnGa generally possesses lower T-M except for Ni2Mn1+xGa1-x.
资助项目MoST of China[2006CB605104] ; NSFC[50631030] ; NSFC[50871114] ; NSFC[08-02-92201a] ; Swedish Research Council ; Swedish Foundation for Strategic Research ; Hungarian Scientific Research Fund[T048827] ; Carl Tryggers Foundation
WOS研究方向Physics
语种英语
WOS记录号WOS:000265943200036
出版者AMER PHYSICAL SOC
资助机构MoST of China ; NSFC ; Swedish Research Council ; Swedish Foundation for Strategic Research ; Hungarian Scientific Research Fund ; Carl Tryggers Foundation
源URL[http://ir.imr.ac.cn/handle/321006/97381]  
专题金属研究所_中国科学院金属研究所
通讯作者Hu, Qing-Miao
作者单位1.Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, SE-75121 Uppsala, Sweden
2.Res Inst Solid State Phys & Opt, H-1525 Budapest, Hungary
3.Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China
4.Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China
5.Moscow MV Lomonosov State Univ, Fac Phys, Moscow 119992, Russia
6.Russian Acad Sci, Inst Strength Phys & Mat Sci, Siberian Branch, Tomsk 634021, Russia
7.Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden
8.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
推荐引用方式
GB/T 7714		 Hu, Qing-Miao,Li, Chun-Mei,Yang, Rui,et al. Site occupancy, magnetic moments, and elastic constants of off-stoichiometric Ni2MnGa from first-principles calculations[J]. PHYSICAL REVIEW B,2009,79(14):8.
APA Hu, Qing-Miao.,Li, Chun-Mei.,Yang, Rui.,Kulkova, Svetlana E..,Bazhanov, Dmitry I..,...&Vitos, Levente.(2009).Site occupancy, magnetic moments, and elastic constants of off-stoichiometric Ni2MnGa from first-principles calculations.PHYSICAL REVIEW B,79(14),8.
MLA Hu, Qing-Miao,et al."Site occupancy, magnetic moments, and elastic constants of off-stoichiometric Ni2MnGa from first-principles calculations".PHYSICAL REVIEW B 79.14(2009):8.

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来源：金属研究所

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