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6 hcp结构Mg和fcc结构Mg2Sn,Mg(0001)/Mg2Sn(022)界面处的Mg—Mg和Mg—Sn原子,以及掺杂Al后的Mg(0001)/Mg2Sn(022)界面处的Mg—Al和Al—Sn原子的投影晶体轨道Hamilton布居(pCOHP)曲线
Fig.6 Projected crystal orbital Hamilton population (pCOHP) curves of hcp Mg (a) and fcc Mg2Sn (b); Mg—Mg (c) and Mg—Sn (d) atoms at the Mg(0001)/Mg2Sn(022) interface; and Mg—Al (e) and Al—Sn (f) atoms at the Mg(0001)/Mg2Sn(022) interface after doping Al (ICOHP—integrated crystal orbital Hamilton population)