B合金化对AlRu弹性性质与电子结构的影响  

Effect of Alloying Element B on Elastic Properties and Electronic Structure of Al Ru Phase

作　　者：亢鹏 于杰[1] 张昆华[2] 胡明钰[1] 

机构地区：[1]稀贵及有色金属先进材料教育部重点实验室昆明理工大学云南省新材料制备与加工重点实验室,云南昆明650093 [2]昆明贵金属研究所,昆明650106

出　　处：《热加工工艺》2015年第24期57-59,共3页Hot Working Technology

基　　金：国家自然科学基金资助项目(51262015)

摘　　要：采用第一性原理和广义梯度近似方法分析了合金元素B对AlRu弹性常数与电子结构的影响。结果表明:B的加入可提高AlRu的延展性,但B含量过高,导致(Al,B)Ru的本征脆性比AlRu大;B的加入会使p-d极化键增多,重叠布居数的计算定量说明了(Al,B)Ru相的共价键更强。The first-principle and generalized gradient approximation were used to analyze the effect of alloying element B on the elastic properties and electronic structure of A1Ru. The results show that the ductility of AIRu improves by the addition of B,when the content orB is higher, the nature brittle of （AI,B）Ru s higher that that ofAIRu.The additoin of B can raise numbers of the p-d bond. The quantitative calculation of overlap populations explains that the covalent bonding of （Al,B）Ru is strongger.

关 键 词：AlRu 金属间化合物 第一原理 合金化 

分 类 号：TG113.25[金属学及工艺—物理冶金]