Large-scale first-principles determination of anisotropic mechanical properties of magnetostrictive Fe-Ga alloys

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	Large-scale first-principles determination of anisotropic mechanical properties of magnetostrictive Fe-Ga alloys
	H. Wang; Z. D. Zhang; R. Q. Wu; L. Z. Sun
	2013
发表期刊	Acta Materialia
ISSN	1359-6454
卷号	61 期号:8 页码:2919-2925
摘要	Magnetostrictive Fe1-xGax alloys, as a new class of smart materials, have great potential in sensing and actuator applications. However, the fundamental understanding of the anisotropic elastic responses at high Ga concentration remains one of the most challenging problems for the binary alloys. Here, we apply the density functional theory and large-scale ab initio molecular dynamics simulation to investigate the effect of high Ga concentration on the elastic anisotropy of the Fe-Ga alloys with supercell models obtained by non-linear and non-uniform annealing processes. It is demonstrated that the formation of D0(3)-like structures has an important effect on the softness of the tetragonal shear modulus and a negligible influence on the rhombohedral shear modulus. Meanwhile, the Fe dangling bond to its nearest Ga atoms results in a decrease in the Young's modulus and the negative Poisson's ratio in the [1 1 0] direction. The improved Young's modulus in the [1 1 0] direction compared to that in the [1 0 0] direction is attributed to the different arrangement of the pure Fe layer and the Fe-Ga mixed layer along the [1 1 0] and [1 0 0] axes. Furthermore, the ductility of Fe1-xGax alloys is enhanced at high Ga content, playing a key role in the enhanced magnetostriction. (c) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
部门归属	[wang, hui ; zhang, z. d.] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [wang, hui ; zhang, z. d.] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [wang, hui ; sun, l. z.] univ calif irvine, dept civil & environm engn, irvine, ca 92697 usa. [wang, hui ; wu, r. q.] univ calif irvine, dept phys & astron, irvine, ca 92697 usa. ; sun, lz (reprint author), univ calif irvine, dept civil & environm engn, irvine, ca 92697 usa. ; lsun@uci.edu
关键词	Fe-ga Alloys Density Functional Theory Mechanical Property Anisotropy Magnetostrictive Alloys Ab-initio Molecular-dynamics Elastic Properties Magnetoelasticity Intermetallics Crystals Iron
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语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71526
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Wang,Z. D. Zhang,R. Q. Wu,et al. Large-scale first-principles determination of anisotropic mechanical properties of magnetostrictive Fe-Ga alloys[J]. Acta Materialia,2013,61(8):2919-2925.
APA	H. Wang,Z. D. Zhang,R. Q. Wu,&L. Z. Sun.(2013).Large-scale first-principles determination of anisotropic mechanical properties of magnetostrictive Fe-Ga alloys.Acta Materialia,61(8),2919-2925.
MLA	H. Wang,et al."Large-scale first-principles determination of anisotropic mechanical properties of magnetostrictive Fe-Ga alloys".Acta Materialia 61.8(2013):2919-2925.