原子能科学技术2011，Vol.45Issue(8)：902-907,6.
α-Fe中〈110〉倾斜晶界的分子动力学研究
〈110〉 Tilt Grain Boundaries in BCC Fe Studied by Molecular Dynamics
摘要
Abstract
Different < 110> high angle tilt grain boundaries with misorientation angle varied from 26° to 140° in crFe were studied by molecular dynamics. A set of recently developed Fe-Fe interatomic potentials was used to deduce the most energetically favorable grain boundary structure and construct y-surface profile. The width, interface energy and barrier for the grain boundary sliding of the above mentioned grain boundaries were therefore determined. It is found that the energy barrier for a grain boundary to slide depends on the grain boundary structure, whereas grain boundaries with essentially different structures may have approximately the same interface energy. The cleavage fracture energy of 23{111} obtained in this study agrees well with the available experiment and DFT data. Twins are formed concomitantly with sliding during the fracture of 23(112} grain boundary.关键词
α-Fe/〈110〉倾斜晶界/晶界强度/分子动力学Key words
orFe/ < 110> tilt grain boundaries/ grain boundary strength/ molecular dynamics分类
管理科学引用本文复制引用
贺新福,D. Terentyev,杨文..α-Fe中〈110〉倾斜晶界的分子动力学研究[J].原子能科学技术,2011,45(8):902-907,6.基金项目
国家自然科学基金资助项目(10975194) （10975194）
国家重点基础研究发展计划资助项目(2007CD209801,2011CB610503) （2007CD209801,2011CB610503）
欧盟GETMAT资助项目(212175) （212175）
