Al掺杂Mg/Mg2Sn合金界面的第一性原理计算

王福容, 张永梅, 柏国宁, 郭庆伟, 赵宇宏

First Principles Calculation of Al-Doped Mg/Mg2Sn Alloy Interface

WANG Furong, ZHANG Yongmei, BAI Guoning, GUO Qingwei, ZHAO Yuhong

图5 Mg(0001)/Mg2Sn(022)界面位置IV掺杂Al元素前后的差分电荷密度图的侧视图和俯视图

Fig.5 Side views (a1, b1) and top views (a2, b2) of differential charge density diagrams of the Mg(0001)/Mg2Sn(022) interface before (a1, a2) and after (b1, b2) doping Al element at position IV in Fig.1c (The red areas represent the accumulation of electric charge, and the blue areas represent the loss of electric charge)