Al (1 1 1) /Al3Li (1 1 1)的界面性质
Interface properties of Al (1 1 1) /Al3Li (1 1 1)

运用基于第一性原理的平面波？势法，计算研究了Al (1 1 1) /Al3Li (1 1 1) 的界面性质。结果表明： Al (1 1 1) /Al3Li (1 1 1) 的界面具有三种原子配位关系结构，其中界面处仍保持与基体Al一致的三明治堆垛构型的界面稳定性最好。计算表明，该结构界面最薄弱层，位于Al3Li (1 1 1) 内，其分离功最小(约1.53 J/m2)，强度最弱，而基体Al和Al3Li内部的强度随着到界面距离的增大而逐渐增强。
Interface properties of Al (1 1 1) /Al3Li (1 1 1) were investigated with the first-principle pseudopotential plane-wave method. The results show that Al (1 1 1) /Al3Li (1 1 1) interface has three kinds of atomic coordination relations, in which the most stable one is the sandwich structure similar with Al matrix. Calculated separation work of interface area suggests that the weakest position is located inside Al3Li which corresponds to the smallest value (about 153J/m2). The strengths of the positions in both Al matrix and Al3Li are gradually enhanced with the increase of the distance from the interface position.