标题:Site preference and alloying effect of Re atoms in the edge dislocation cores in Ni3Al
作者:Ma, S. Y.; Zhang, J. X.
作者机构:[Ma, S. Y.; Zhang, J. X.] Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Shandong, Peoples R China.
通讯作者:Zhang, JX
通讯作者地址:[Zhang, JX]Shandong Univ, Sch Mat Sci & Engn, 17923 Jingshi Rd, Jinan 250061, Shandong, Peoples R China.
来源:PHILOSOPHICAL MAGAZINE LETTERS
出版年:2015
卷:95
期:5
页码:253-259
DOI:10.1080/09500839.2015.1039622
关键词:first-principle calculation; edge dislocation; electronic structure; Re; element
摘要:Using Cambridge sequential total energy package method based on the density functional theory, we investigated the site preference and alloying effect of Re atoms in the [100] (010) edge dislocation cores in Ni3Al. Due to the introduction of a Re atom, the energetic and electronic structure of dislocation core systems have been changed a lot. The binding energy results suggest Re atom prefers Al site, especially the centre site in the centre-Al system, which can be explained by the results of Mulliken orbital population and density of states. When Re atom occupies the centre site in the centre-Al system, the DC system has the highest stability and stronger bonds formed between the Re atom and its nearest neighbouring atom due to hybridization of the Re-5d and Ni-3d orbitals.
收录类别:EI;SCOPUS;SCIE
WOS核心被引频次:3
Scopus被引频次:4
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-84938422678&doi=10.1080%2f09500839.2015.1039622&partnerID=40&md5=b36c1a1fdff0122924191a0cc6aa218b
TOP