| Cu Segregation at ∑5 Symmetrical Grain Boundary in α-Fe： Atomic-Level Simulations |
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| 作者姓名： | 王栋, 高宁, 高飞, 王志光 |
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| 作者单位： | [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 |
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| 基金项目： | 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. |
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| 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.
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| 关 键 词： | 铁素体钢 铜原子 原子级模拟 偏析 晶界 对称 力学方法 蒙特卡罗 |
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