Al掺杂Mg/Mg2Sn合金界面的第一性原理计算
First Principles Calculation of Al-Doped Mg/Mg2Sn Alloy Interface
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 |
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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) |
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