Temperature dependence of elastic properties of Ni(2+x)Mn(1-x)Ga and Ni(2)Mn(Ga(1-x)Al(x)) from first principles

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	Temperature dependence of elastic properties of Ni(2+x)Mn(1-x)Ga and Ni(2)Mn(Ga(1-x)Al(x)) from first principles
	C. M. Li; H. B. Luo; Q. M. Hu; R. Yang; B. Johansson; L. Vitos
	2011
发表期刊	Physical Review B
ISSN	1098-0121
卷号	84 期号:17
摘要	The temperature dependence of the elastic properties of Ni(2+x)Mn(1-x)Ga and Ni(2)Mn(Ga(1-x)Al(x)) (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'''-Ni(2)MnGa 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 Ni(2+x)Mn(1-x)Ga, 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 Ni(2)Mn(Ga(1-x)Al(x)), 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).
部门归属	[li, chun-mei; johansson, borje; vitos, levente] royal inst technol, dept mat sci & engn, se-10044 stockholm, sweden. [li, chun-mei; luo, hu-bin; hu, qing-miao; yang, rui] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [johansson, borje] dalian univ technol, sch phys & optoelect technol, dalian 116024, peoples r china. [johansson, borje] dalian univ technol, coll adv sci & technol, dalian 116024, peoples r china. [vitos, levente] res inst solid state phys & opt, h-1525 budapest, hungary.;li, cm (reprint author), royal inst technol, dept mat sci & engn, se-10044 stockholm, sweden;qmhu@imr.ac.cn
关键词	Shape-memory Alloys Ni-mn-ga Martensitic Phase-transformation Potential Model Heusler Alloys Ni2mnga Alloy Landau Theory Approximation Transitions Disorder
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30453
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. M. Li,H. B. Luo,Q. M. Hu,et al. Temperature dependence of elastic properties of Ni(2+x)Mn(1-x)Ga and Ni(2)Mn(Ga(1-x)Al(x)) from first principles[J]. Physical Review B,2011,84(17).
APA	C. M. Li,H. B. Luo,Q. M. Hu,R. Yang,B. Johansson,&L. Vitos.(2011).Temperature dependence of elastic properties of Ni(2+x)Mn(1-x)Ga and Ni(2)Mn(Ga(1-x)Al(x)) from first principles.Physical Review B,84(17).
MLA	C. M. Li,et al."Temperature dependence of elastic properties of Ni(2+x)Mn(1-x)Ga and Ni(2)Mn(Ga(1-x)Al(x)) from first principles".Physical Review B 84.17(2011).