First-principles study on the crystal, electronic structure and stability of LaNi5-xAlx (x=0, 0.25, 0.5, 0.75 and 1)

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	First-principles study on the crystal, electronic structure and stability of LaNi5-xAlx (x=0, 0.25, 0.5, 0.75 and 1)
	R. J. Zhang; Y. M. Wang; M. Q. Lu; D. S. Xu; K. Yang
	2005
发表期刊	Acta Materialia
ISSN	1359-6454
卷号	53 期号:12 页码:3445-3452
摘要	The crystal, electronic structures and stability of LaNi5-xAlx (x = 0, 0.25, 0.5, 0.75 and 1) have been investigated using a planewave pseudo-potential method. It shows that aluminum atoms tend not to be close to each other and prefer to be set dispersedly in all planes B (the plane where 3g sites lie) rather than in partial ones. The formation and cohesive energy of LaNi5-xAlx alloy is calculated and analyzed. Aluminum induces Ni-d bands to be narrowed and the interaction of Ni-d with Al-sp and La-d to be weakened. The covalence and ionicity analysis shows that the interactions of Ni with Al and La are mainly covalent and ionic, respectively. The relationship of the formation energy of LaNi5-xAlx to its electronic structures shows that the total electronic densities of states at E-F changes with x with the almost same trend to the formation energy of LaNi5-xAlx. The interaction between Ni and Al plays a dominant role in the stability of LaNi5-xAl(x). (c) 2005 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
部门归属	chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. chinese acad sci, natl engn res ctr, inst met res, shenyang 110016, peoples r china. chinese acad sci, inst met res, titanium alloys lab, shenyang 110016, peoples r china.;wang, ym (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china;ymwang@imr.ac.cn
关键词	Electronic Structure Formation Energy Cohesive Energy Plane-wave Pseudo-potential Neutron Powder Diffraction Hydrogen Absorption Population Analysis Phase-stability Plane-wave Hydrides Deuterides Cohesive Properties Alloy System X-ray Behavior
URL	查看原文
WOS记录号	WOS:000230264600011
引用统计	被引频次：42[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35225
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	R. J. Zhang,Y. M. Wang,M. Q. Lu,et al. First-principles study on the crystal, electronic structure and stability of LaNi5-xAlx (x=0, 0.25, 0.5, 0.75 and 1)[J]. Acta Materialia,2005,53(12):3445-3452.
APA	R. J. Zhang,Y. M. Wang,M. Q. Lu,D. S. Xu,&K. Yang.(2005).First-principles study on the crystal, electronic structure and stability of LaNi5-xAlx (x=0, 0.25, 0.5, 0.75 and 1).Acta Materialia,53(12),3445-3452.
MLA	R. J. Zhang,et al."First-principles study on the crystal, electronic structure and stability of LaNi5-xAlx (x=0, 0.25, 0.5, 0.75 and 1)".Acta Materialia 53.12(2005):3445-3452.