B掺入CuΣ5晶界间隙位性质的第一性原理研究*OA北大核心CSCDCSTPCD
The first-principles study on properties of B-doped at interstitial site of CuΣ5 grain boundary*
本文采用第一性原理方法对清洁CuΣ5晶界与有B掺杂到间隙位的CuΣ5晶界进行了拉伸和压缩的模拟研究。结果分析表明， CuΣ5晶界结合因B的掺入得到加强。清洁CuΣ5晶界处因有较大空隙而存在电子密度低的区域，晶界结合相对较弱，在拉伸过程中晶界从其界面处开始断裂。有B掺杂在间隙位的CuΣ5晶界电子由Cu向Cu-B间积聚，晶界结合相对较强，拉伸时晶界从其近邻原子层开始断裂。在形变小于20%的压缩过程中， B的掺入未对晶界产生明显影响。
The uniaxial tensile and compression tests of the CuΣ5 grain boundary (GB) with and without segregated interstitial boron have been performed using first principles method based on density functional theory. Results show that boron enhances the cohesion of CuΣ5 GB and improves the mechanical property of Cu significantly. The clean boundary has lower density of valence electrons than perfect lattices and will be the point for fracture to start under s…查看全部>>
孟凡顺;赵星†;李久会
辽宁工业大学理学院，锦州 121001辽宁工业大学理学院，锦州 121001辽宁工业大学理学院，锦州 121001
第一性原理Cu晶界B掺杂拉伸压缩
first principlesCuΣ5 grain boundaryboron-dopedtensile and compression tests
《物理学报》 2013 (11)
固体氧化物燃料电池阳极材料积碳和硫中毒机理与改性的理论研究
416-426,11
国家自然科学基金(批准号:11174070,11147006)、中国博士后科学基金和河南省博士后科学基金(批准号:2012M521399,2011038)和河南师范大学校级青年骨干教师和博士启动基金资助的课题.@@@@*Project supported by the National Natural Science Foundation of China (Grant Nos.11147006,11174070), the China Postdoctoral Science Foundation funded project (Grant No.2012M521399) and Postdoctoral Research sponsorship in Henan Province, China (Grant No.2011038), the Foundation for the Key Young Teachers of Henan Normal University and Start-up Foundation for Doctors of Henan Normal University, China
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