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

doi:10.1016/j.actamat.2005.04.005

IMR OpenIR

	First-principles study on the crystal, electronic structure and stability of LaNi5-xAlx (x=0, 0.25, 0.5, 0.75 and 1)
	Zhang, RJ ; Wang, YM ; Lu, MQ ; Xu, DS ; Yang, K
通讯作者	Wang, YM(ymwang@imr.ac.cn)
	2005-07-01
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.
关键词	electronic structure formation energy cohesive energy plane-wave pseudo-potential
DOI	10.1016/j.actamat.2005.04.005
收录类别	SCI
语种	英语
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000230264600011
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/82390
通讯作者	Wang, YM
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Chinese Acad Sci, Natl Engn Res Ctr, Inst Met Res, Shenyang 110016, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Titanium Alloys Lab, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Zhang, RJ,Wang, YM,Lu, MQ,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	Zhang, RJ,Wang, YM,Lu, MQ,Xu, DS,&Yang, K.(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	Zhang, RJ,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.