Structural, electronic and elastic properties of AlFe2B2: First-principles study

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	Structural, electronic and elastic properties of AlFe2B2: First-principles study
	Y. Cheng; Z. L. Lv; X. R. Chen; L. C. Cai
	2014
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	92 页码:253-257
摘要	The structural, electronic, and elastic properties of AlFe2B2 are investigated by first-principles calculations within the generalized gradient approximation. Our results reveal that AlFe2B2 is metallic and magnetic. The magnetic moments of the constituted elements are obtained and their origins are revealed. The computed elastic constants indicate that AlFe2B2 is mechanically stable but anisotropic, which is further confirmed by the shear anisotropic factor, direction-dependent bulk modulus and Young's modulus. The calculated bulk modulus and shear modulus of AlFe2B2 are greater than these of FeAl, confirming the hardness-enhancement effect of boronizing. The calculated ratio B/G is 0.23 indicating that AlFe2B2 is brittle, and the obtained Poisson ratio is 0.23 implying that AlFe2B2 is a covalent-ionic crystal. These agree with the analyses performed on the partial density of states and Mulliken population. In addition, the velocities of acoustic waves are also computed, which ultimately gives a value of 764 K for the Debye temperature. (C) 2014 Elsevier B.V. All rights reserved.
部门归属	[cheng, y. ; lv, z. l. ; chen, x. r.] sichuan univ, coll phys sci & technol, inst atom & mol phys, chengdu 610065, peoples r china. [chen, x. r.] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [cai, l. c.] china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys, mianyang 621900, peoples r china. ; chen, xr (reprint author), sichuan univ, coll phys sci & technol, inst atom & mol phys, chengdu 610065, peoples r china. ; xrchen@scu.edu.cn
关键词	Electronic Structure Elastic Properties First Principles Calculation Alfe2b2 Population Analysis Superhard Materials Doped Feal Alloys Behavior Fracture Boron
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/321006/73205
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. Cheng,Z. L. Lv,X. R. Chen,et al. Structural, electronic and elastic properties of AlFe2B2: First-principles study[J]. Computational Materials Science,2014,92:253-257.
APA	Y. Cheng,Z. L. Lv,X. R. Chen,&L. C. Cai.(2014).Structural, electronic and elastic properties of AlFe2B2: First-principles study.Computational Materials Science,92,253-257.
MLA	Y. Cheng,et al."Structural, electronic and elastic properties of AlFe2B2: First-principles study".Computational Materials Science 92(2014):253-257.