Temperature dependence of elastic properties of Ni2+xMn1-xGa and Ni2Mn(Ga1-xAlx) from first principles

doi:10.1103/PhysRevB.84.174117

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	Temperature dependence of elastic properties of Ni2+xMn1-xGa and Ni2Mn(Ga1-xAlx) from first principles
	Li, Chun-Mei 1,2; Luo, Hu-Bin 2; Hu, Qing-Miao 2; Yang, Rui 2; Johansson, Borje 1,3,4; Vitos, Levente 1,5
刊名	PHYSICAL REVIEW B
	2011-11-22
卷号	84 期号:17 页码:11
ISSN号	1098-0121
DOI	10.1103/PhysRevB.84.174117
通讯作者	Li, Chun-Mei()
英文摘要	The temperature dependence of the elastic properties of Ni2+xMn1-xGa and Ni2Mn(Ga1-xAlx) (x = 0.0, 0.1, and 0.2) random alloys are investigated by using the first-principles exact muffin-tin orbitals method. At 0 K, the calculated equilibrium parameters in both cubic L2(1) and nonmodulated tetragonal beta'''-Ni2MnGa are in good agreement with the available experimental data and other theoretical results. Separating the thermal effects into single electron excitation, volume expansion, phonon smearing, and magnetic terms, we find that phonon smearing gives the dominating positive tetragonal elastic constant (C') versus temperature (T) slope for the cubic phase. For Ni2+xMn1-xGa, the competition between the negative alloying effect (partial derivative C'/partial derivative x < 0) and the positive temperature effect (partial derivative C'/partial derivative T > 0) leads to nearly constant C'[x, T-M(x)] at the martensitic transition temperature T-M(x). For Ni2Mn(Ga1-xAlx), where both partial derivative C'/partial derivative x and partial derivative C'/partial derivative T are positive, however, due to the significantly decrease of T-M(x), the critical C'[x, T-M(x)] slightly decreases with Al doping. Furthermore, it is demonstrated that both the composition and the temperature dependence of C' are indispensable to get a reasonable theoretical T-M(x).
资助项目	Swedish Research Council ; Swedish Steel Producers' Association ; European Research Council ; Carl Tryggers Foundation ; Goran Gustafsson Foundation ; Hungarian Scientific Research Fund[OTKA 84078] ; MoST of China[2011CB606404] ; NSFC[50871114]
WOS研究方向	Physics
语种	英语
出版者	AMER PHYSICAL SOC
WOS记录号	WOS:000297294500004
资助机构	Swedish Research Council ; Swedish Steel Producers' Association ; European Research Council ; Carl Tryggers Foundation ; Goran Gustafsson Foundation ; Hungarian Scientific Research Fund ; MoST of China ; NSFC
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/106260]
专题	金属研究所_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.Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China 4.Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China 5.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. Temperature dependence of elastic properties of Ni2+xMn1-xGa and Ni2Mn(Ga1-xAlx) from first principles[J]. PHYSICAL REVIEW B,2011,84(17):11.
APA	Li, Chun-Mei,Luo, Hu-Bin,Hu, Qing-Miao,Yang, Rui,Johansson, Borje,&Vitos, Levente.(2011).Temperature dependence of elastic properties of Ni2+xMn1-xGa and Ni2Mn(Ga1-xAlx) from first principles.PHYSICAL REVIEW B,84(17),11.
MLA	Li, Chun-Mei,et al."Temperature dependence of elastic properties of Ni2+xMn1-xGa and Ni2Mn(Ga1-xAlx) from first principles".PHYSICAL REVIEW B 84.17(2011):11.