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采用基于密度泛函理论和局域密度近似的第一性原理赝势方法,计算了纯Al晶界和杂质Sr偏析Al晶界的原子结构和电子结构.结果表明Sr偏析引起了晶界膨胀和晶界处电子密度的大幅度降低,从而导致晶界结合力的减弱.这应为Sr杂质偏析引起的Al晶界脆化的主要根源所在.
The first-principle pseudo-potential method based on density functional theory and local density approximation was used to calculate the atomic structure and electronic structure of pure Al grain boundary and Sr segregation segregation of Sr. The results show that Sr segregation causes grain boundary expansion and The sharp decrease of the electron density at the grain boundary leads to the decrease of the grain boundary binding force, which should be the main source of the brittleness of the grain boundary caused by Sr impurity segregation.