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1 Mg/Mg2Sn界面间距以及界面能和晶格错配度

Table 1 Interface spacing, interface energy, and lattice mismatch degree of Mg/Mg2Sn

Interface structure Interface spacing / nm Interface energy / (eV·nm-1) Mismatch degree (δ) / % Mg(0001)/Mg2Sn(001)-Mg 0.350 18.14 6.34 Mg(0001)/Mg2Sn(001)-Sn 0.350 31.52 6.34 Mg(0001)/Mg2Sn(022) 0.250 14.58 3.05 Mg(0001)/Mg2Sn(111)-Mg 0.190 17.56 2.56 Mg(0001)/Mg2Sn(111)-Sn 0.190 27.29 2.56