Cu Segregation at ∑5 Symmetrical Grain Boundary in α-Fe： Atomic-Level Simulations  

作　　者：王栋 高宁 高飞 王志光 

机构地区：[1]Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 [2]University of Chinese Academy of Sciences, Beijing 100049 [3]Pacific Northwest National Laboratory, Washington 99352, USA

出　　处：《Chinese Physics Letters》2014年第9期120-123,共4页中国物理快报（英文版）

基　　金：Supported by the National Basic Research Program of China under Grant No 2010CB832902, and the National Natural Science Foundation of China under Grant Nos 10835010, 91026002, 11105190 and 11375242.

摘　　要：Cu-rich precipitation is regarded as one of the main issues causing embrittlement of ferritic steels. In the present work, the Cu segregation at ∑ 5 { 012} symmetrical grain boundary （GB） in BCC iron is investigated by combining Metropolis Monte Carlo and molecular statics approaches. The segregation driven energies of Cu clusters decrease with increasing the distance from GB and also depend on the duster size. The length scales associated with Cu segregation at GB are determined. All these results indicate that Cu atoms prefer to segregate at ∑5 GB, which may account for the embrittlement of ferritic steels. The present results provide important knowledge to understand the detailed mechanisms of Cu segregation at GB and also the possible effects on mechanical properties of α-Fe.Cu-rich precipitation is regarded as one of the main issues causing embrittlement of ferritic steels. In the present work, the Cu segregation at ∑ 5 { 012} symmetrical grain boundary （GB） in BCC iron is investigated by combining Metropolis Monte Carlo and molecular statics approaches. The segregation driven energies of Cu clusters decrease with increasing the distance from GB and also depend on the duster size. The length scales associated with Cu segregation at GB are determined. All these results indicate that Cu atoms prefer to segregate at ∑5 GB, which may account for the embrittlement of ferritic steels. The present results provide important knowledge to understand the detailed mechanisms of Cu segregation at GB and also the possible effects on mechanical properties of α-Fe.

分 类 号：TG142.23[一般工业技术—材料科学与工程] TG146.11[金属学及工艺—金属材料]