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Assessment of the CSL and SU models for bcc-Fe grain boundaries from first principles
Xu, Jian; Jiang, Yong; Yang, Litong; Li, Jiangxu; Jiang, Y; Yang, LT (reprint author), Cent S Univ, Sch Mat Sci & Engn, Key Lab Nonferrous Mat MOE, Changsha 410083, Hunan, Peoples R China.
2016-09-01
发表期刊COMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
卷号122页码:22-29
摘要We present a systematic first principles investigation on a group of representative low-Sigma (Sigma <= 11) symmetric tilt grain boundaries in bcc-Fe. The grain boundary (GB) structures were constructed using both the coincident site lattice (CSL) and structural unit (SU) models. Calculations are performed to address the relation and applicability of the two models. Results suggest that on some of the GBs, the CSL and SU models may yield different atomistic structures. In these cases, their structures differ only by one vacancy, and the SU model always predicts a much lower GB formation energy than the CSL does. Further calculations on GB vacancy formation suggest that the SU model is more appropriate for describing the low-Sigma bcc GBs. (C) 2016 Elsevier B.V. All rights reserved.
部门归属[xu, jian ; jiang, yong ; yang, litong] cent s univ, sch mat sci & engn, key lab nonferrous mat moe, changsha 410083, hunan, peoples r china ; [xu, jian ; yang, litong] tsinghua univ, sch mat sci & engn, key lab adv mat moe, beijing 100084, peoples r china ; [jiang, yong] cent s univ, natl key lab powder met, changsha 410083, hunan, peoples r china ; [jiang, yong] cent s univ, shenzhen res inst, shenzhen 518057, peoples r china ; [li, jiangxu] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china
关键词Fe Grain Boundary Coincident Site Lattice Model Structural Unit Model First Principles
学科领域Materials Science
资助者National Science Foundation of China [51471189]; National Basic Research Program of China [2014CB644001-2]; Shenzhen Science and Technology Project [JCYJ20140509142357196]
收录类别sci
语种英语
文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/75768
专题中国科学院金属研究所
通讯作者Jiang, Y; Yang, LT (reprint author), Cent S Univ, Sch Mat Sci & Engn, Key Lab Nonferrous Mat MOE, Changsha 410083, Hunan, Peoples R China.
推荐引用方式
GB/T 7714
Xu, Jian,Jiang, Yong,Yang, Litong,et al. Assessment of the CSL and SU models for bcc-Fe grain boundaries from first principles[J]. COMPUTATIONAL MATERIALS SCIENCE,2016,122:22-29.
APA Xu, Jian,Jiang, Yong,Yang, Litong,Li, Jiangxu,Jiang, Y,&Yang, LT .(2016).Assessment of the CSL and SU models for bcc-Fe grain boundaries from first principles.COMPUTATIONAL MATERIALS SCIENCE,122,22-29.
MLA Xu, Jian,et al."Assessment of the CSL and SU models for bcc-Fe grain boundaries from first principles".COMPUTATIONAL MATERIALS SCIENCE 122(2016):22-29.
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