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.
出处
《热加工工艺》
CSCD
北大核心
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)
关键词
AlRu
金属间化合物
第一原理
合金化
metals
AIRu
intermetallic compounds
first-principle
alloying
