摘要
元素在晶界的偏聚通常会引起材料性能的变化。基于第一性原理研究了Ce和Lu元素在纯金晶界的偏聚行为,计算得出Ce和Lu的最小晶界偏聚能分别为-0.89和-0.28 eV,这表明Ce在晶界的偏聚倾向较大,而Lu的偏聚倾向较小;同时,在此基础上进一步研究了Ce和Lu在金合金中的原子结构和电子结构,揭示了晶界偏聚的物理成因。
Segregation of elements at grain boundary usually leads to changes in material’s properties.The segregation behavior of Ce and Lu elements at the grain boundary of pure Au was studied by the first-principles method,the minimum segregation energy of Ce and Lu at grain boundary was calculated to be-0.89 and-0.28 eV respectively,which showed that the segregation tendency of Ce at the grain boundary was larger,while that of Lu was less.At the same time,the atomic and electronic structures of Ce and Lu in Au alloy were further researched on this basis,revealing the physical causes of grain boundary segregation.
作者
刘浩松
谢耀平
周文艳
胡丽娟
姚美意
LIU Haosong;XIE Yaoping;ZHOU Wenyan;HU Lijuan;YAO Meiyi(School of Materials Science and Engineering,Shanghai University,Shanghai 200444,China;State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals,Sino-Platinum Metals Co.,Ltd.,Kunming Yunnan 650106,China)
出处
《上海金属》
CAS
2024年第1期82-88,共7页
Shanghai Metals
基金
云南省重大科技专项(202002AB080001-1)。
关键词
金键合丝
晶界
偏聚能
原子半径
第一性原理
gold bonding wire
grain boundary
segregation energy
atomic radius
first-principles
