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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)
Zhang, RJ; Wang, YM; Lu, MQ; Xu, DS; Yang, K
Corresponding AuthorWang, YM(ymwang@imr.ac.cn)
2005-07-01
Source PublicationACTA MATERIALIA
ISSN1359-6454
Volume53Issue:12Pages:3445-3452
AbstractThe 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.
Keywordelectronic structure formation energy cohesive energy plane-wave pseudo-potential
DOI10.1016/j.actamat.2005.04.005
Indexed BySCI
Language英语
WOS Research AreaMaterials Science ; Metallurgy & Metallurgical Engineering
WOS SubjectMaterials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000230264600011
PublisherPERGAMON-ELSEVIER SCIENCE LTD
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Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/82388
Corresponding AuthorWang, YM
Affiliation1.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
Recommended Citation
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.
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