Role of magnetic and atomic ordering in the martensitic transformation of Ni-Mn-In from a first-principles study

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	Role of magnetic and atomic ordering in the martensitic transformation of Ni-Mn-In from a first-principles study
	C. M. Li; H. B. Luo; Q. M. Hu; R. Yang; B. Johansson; L. Vitos
	2012
发表期刊	Physical Review B
ISSN	1098-0121
卷号	86 期号:21
摘要	The composition-dependent lattice parameters, crystal structure, elastic properties, magnetic moment, and electronic structure of Ni2Mn1+xIn1-x (0 <= x <= 0.6) are studied by using first-principles calculations. It is shown that the martensitic phase transition (MPT) from cubic L2(1) to tetragonal L1(0) accompanies theMn(Mn)-Mn-In ferromagnetic (FM) to antiferromagnetic (AFM) transition, at around the critical composition x = 0.32, in agreement with the experimental measurement. The Mn-In atomic disorder leads to decreasing stability of the martensite relative to the austenite, which depresses the MPT. The shear elastic constant C' of the parent phase first decreases slightly with increasing x and then remains almost unchanged above x = 0.32, indicating C' alone cannot account for the increase of the MPT temperature with x. The total magnetic moments for the L2(1) phase are in good agreement with those determined by experiments, whereas for the L1(0) phase they are slightly larger than the experimental data due to the possibleMn-In atomic disorder in the sample. The calculated density of states demonstrate that the covalent bonding between the minority spin states of Ni and In plays an important role in both the magnetic and structural stability. DOI: 10.1103/PhysRevB.86.214205
部门归属	[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; vitos, levente] royal inst technol, dept mat sci & engn, se-10044 stockholm, sweden. [johansson, borje; vitos, levente] uppsala univ, dept phys, condensed matter theory grp, se-75120 uppsala, sweden. [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), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china.;cmli@imr.ac.cn
关键词	Shape-memory Alloys Crystal-structure Electronic-structure Phase-stability Transition Dependence Metals
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60048
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. Role of magnetic and atomic ordering in the martensitic transformation of Ni-Mn-In from a first-principles study[J]. Physical Review B,2012,86(21).
APA	C. M. Li,H. B. Luo,Q. M. Hu,R. Yang,B. Johansson,&L. Vitos.(2012).Role of magnetic and atomic ordering in the martensitic transformation of Ni-Mn-In from a first-principles study.Physical Review B,86(21).
MLA	C. M. Li,et al."Role of magnetic and atomic ordering in the martensitic transformation of Ni-Mn-In from a first-principles study".Physical Review B 86.21(2012).