金合金中Ce和Lu晶界偏聚的第一性原理研究  

First-Principles Study on Segregation of Ce and Lu at Grain Boundary of Gold Alloy

作　　者：刘浩松 谢耀平 周文艳 胡丽娟[1] 姚美意[1] 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)

机构地区：[1]上海大学材料科学与工程学院,上海200072 [2]贵研铂业股份有限公司稀贵金属综合利用新技术国家重点实验室,云南昆明650106

出　　处：《上海金属》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)。

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.

关 键 词：金键合丝 晶界 偏聚能 原子半径 第一性原理 

分 类 号：O469[理学—凝聚态物理]