Assessment of the CSL and SU models for bcc-Fe grain boundaries from first principles

被引：29
作者：
Xu, Jian [1 ,2 ]
Jiang, Yong [1 ,3 ,4 ]
Yang, Litong [1 ,2 ]
Li, Jiangxu [5 ]
机构：
[1] Cent S Univ, Sch Mat Sci & Engn, Key Lab Nonferrous Mat MOE, Changsha 410083, Hunan, Peoples R China
[2] Tsinghua Univ, Sch Mat Sci & Engn, Key Lab Adv Mat MOE, Beijing 100084, Peoples R China
[3] Cent S Univ, Natl Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China
[4] Cent S Univ, Shenzhen Res Inst, Shenzhen 518057, Peoples R China
[5] Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2016年 / 122卷
基金：
美国国家科学基金会;
关键词：
Fe; Grain boundary; Coincident site lattice model; Structural unit model; First principles; GENERALIZED GRADIENT APPROXIMATION; AUGMENTED-WAVE METHOD; STRUCTURAL-MATERIALS; POINT-DEFECTS; ENERGY; IRON; DIFFUSION; DYNAMICS; LATTICE; ALLOY;
D O I：
10.1016/j.commatsci.2016.05.009
中图分类号：
T [工业技术];
学科分类号：
08 ;
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.
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收藏
页码：22 / 29
页数：8
相关论文
共 48 条
[1]   CSL DSC LATTICE MODEL FOR GENERAL CRYSTAL-CRYSTAL BOUNDARIES AND THEIR LINE DEFECTS [J].
BALLUFFI, RW ;
BROKMAN, A ;
KING, AH .
ACTA METALLURGICA, 1982, 30 (08) :1453-1470
[2]   Ab initio study of symmetrical tilt grain boundaries in bcc Fe: structural units, magnetic moments, interfacial bonding, local energy and local stress [J].
Bhattacharya, Somesh Kr ;
Tanaka, Shingo ;
Shiihara, Yoshinori ;
Kohyama, Masanori .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2013, 25 (13)
[3]   DISLOCATION STRUCTURE AND CONTRAST IN HIGH ANGLE GRAIN BOUNDARIES [J].
BISHOP, GH ;
CHALMERS, B .
PHILOSOPHICAL MAGAZINE, 1971, 24 (189) :515-&
[4]   A COINCIDENCE - LEDGE - DISLOCATION DESCRIPTION OF GRAIN BOUNDARIES [J].
BISHOP, GH ;
CHALMERS, B .
SCRIPTA METALLURGICA, 1968, 2 (02) :133-&
[5]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[6]   The challenge of developing structural materials for fusion power systems [J].
Bloom, EE .
JOURNAL OF NUCLEAR MATERIALS, 1998, 258 :7-17
[7]  
Bollmann W., 2012, CRYSTAL DEFECTS CRYS
[8]   First-principles study of magnetism at grain boundaries in iron and nickel [J].
Cak, Miroslav ;
Sob, Mojmir ;
Hafner, Juergen .
PHYSICAL REVIEW B, 2008, 78 (05)
[9]   Ab initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach [J].
Cho, JH ;
Scheffler, M .
PHYSICAL REVIEW B, 1996, 53 (16) :10685-10689
[10]   First-principles study on the interaction of H interstitials with grain boundaries in α- and γ-Fe [J].
Du, Yaojun A. ;
Ismer, Lars ;
Rogal, Jutta ;
Hickel, Tilmann ;
Neugebauer, Joerg ;
Drautz, Ralf .
PHYSICAL REVIEW B, 2011, 84 (14)
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