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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
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume122Pages:22-29
AbstractWe 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.
description.department[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
KeywordFe Grain Boundary Coincident Site Lattice Model Structural Unit Model First Principles
Subject AreaMaterials Science
Funding OrganizationNational Science Foundation of China [51471189]; National Basic Research Program of China [2014CB644001-2]; Shenzhen Science and Technology Project [JCYJ20140509142357196]
Indexed Bysci
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/75768
Collection中国科学院金属研究所
Corresponding AuthorJiang, Y; Yang, LT (reprint author), Cent S Univ, Sch Mat Sci & Engn, Key Lab Nonferrous Mat MOE, Changsha 410083, Hunan, Peoples R China.
Recommended Citation
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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