Si/Na杂质对Al晶界影响的第一性原理研究  

First Principle Studies on the Effects of Silicon and Natrium on an Al Grain Boundary

作　　者：李平[1] 邓胜华[2] 

机构地区：[1]安徽建筑工业学院数理系,合肥230022 [2]北京航空航天大学理学院,北京100083

出　　处：《复旦学报（自然科学版）》2009年第1期13-17,共5页Journal of Fudan University：Natural Science

基　　金：安徽建筑工业学院硕博启动基金资助项目(20070601)

摘　　要：根据密度泛函理论,用第一性原理的赝势方法计算了对AlΣ9倾侧晶界掺杂Si和Na前后的原子及电子结构,进而研究杂质Si,Na偏聚对Al晶界的影响.计算结果表明,掺杂Si后,Si-Al之间形成了较强的具有共价-金属混合性质的化学键,从而阻止了应力作用下的原子重组,可归于"bond mobility model";而Na杂质的引入,使Al晶界处原子间距变大,电荷密度明显减小,属于"decohesion model".Based on the local density functional theory,the atomic and electronic structures of the Al sigma 9 tilt grain boundary with segregated silicon and natrium impurity atoms have been calculated by a first-principles pseudopotential method,so the effects of segregated impurities on Al grain boundary can be studied.According to the computing results,the effects of silicon and natrium can be classified into the bond mobility model and decohesion model respectively.

关 键 词：Al晶界 杂质偏聚 第一性原理 

分 类 号：O611.3[理学—无机化学]