Ab initio investigation of the elastic properties of Ni3Fe

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	Ab initio investigation of the elastic properties of Ni3Fe
	G. S. Wang; Q. M. Hu; K. Kokko; B. Johansson; L. Vitos
	2013
发表期刊	Physical Review B
ISSN	1098-0121
卷号	88 期号:17
摘要	Ab initio alloy theory, formulated within the exact muffin-tin orbitals method in combination with the coherent-potential approximation, is used to determine the elastic properties of Ni-Fe alloys with Fe:Ni ratio 1:3. The interplay between magnetic and chemical effects is investigated by computing the lattice parameters and the single-and polycrystal elastic moduli for different partially ordered structures in the ferro-and paramagnetic states. It is found that the influence of long-range chemical order on the bulk properties strongly depends on the magnetic state. The largest magnetic-order-induced changes are obtained for the chemically ordered L1(2) phase. The ferromagnetic L1(2) system possesses similar to 5.4% larger elastic Debye temperature than the paramagnetic L1(2) phase, which in turn has a similar Theta(D) as the chemically disordered face-centered cubic phase in either the ferro-or paramagnetic state. It is concluded that magnetic ordering has a substantially larger impact on the bulk parameters of Ni3Fe than chemical ordering. The calculated trends are explained based on the electronic structure of nonmagnetic, ferromagnetic, and paramagnetic ordered and disordered phases.
部门归属	[wang, guisheng ; johansson, borje ; vitos, levente] royal inst technol, dept mat sci & engn, se-10044 stockholm, sweden. [hu, qing-miao] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [kokko, kalevi] univ turku, dept phys & astron, fi-20014 turku, finland. [kokko, kalevi] turku univ, ctr mat & surfaces matsurf, turku, finland. [johansson, borje ; vitos, levente] uppsala univ, dept phys & astron, div mat theory, se-75121 uppsala, sweden. [vitos, levente] wigner res ctr phys, res inst solid state phys & opt, h-1525 budapest, hungary. ; wang, gs (reprint author), royal inst technol, dept mat sci & engn, se-10044 stockholm, sweden.
关键词	Single-crystal Alloys Coherent-potential Approximation Order-disorder Stiffness Coefficients Configurational Order Room-temperature Atomic Volume Phase Stability Constants
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/72321
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	G. S. Wang,Q. M. Hu,K. Kokko,et al. Ab initio investigation of the elastic properties of Ni3Fe[J]. Physical Review B,2013,88(17).
APA	G. S. Wang,Q. M. Hu,K. Kokko,B. Johansson,&L. Vitos.(2013).Ab initio investigation of the elastic properties of Ni3Fe.Physical Review B,88(17).
MLA	G. S. Wang,et al."Ab initio investigation of the elastic properties of Ni3Fe".Physical Review B 88.17(2013).