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

表2 Al掺杂Mg(0001)/Mg2Sn(022)界面的界面间距、界面能和掺杂能

Table 2 Interface spacing, interface energy, and doping energy of Al-doped Mg(0001)/Mg2Sn(022) interface

Position Interface spacing / nm Interface energy / (J·m-2) Interface doping energy / (J·m-2) Ⅰ 25.84 0.418 -5.031 Ⅱ 23.64 0.143 -5.070 Ⅲ 23.20 0.140 -5.076 Ⅳ 22.83 0.091 -5.079 Ⅴ 23.22 0.149 -5.075 Ⅵ 23.27 0.152 -5.075