| Al(111)/Al_3Li(111)的界面性质 |
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| 引用本文： | 孔德斌,潘荣凯,尹登峰. Al(111)/Al_3Li(111)的界面性质[J]. 原子与分子物理学报, 2019, 36(2): 257-260 |
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| 作者姓名： | 孔德斌 潘荣凯 尹登峰 |
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| 作者单位： | 烟台南山学院工学院,烟台南山学院工学院,烟台南山学院工学院 |
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| 摘 要： | 运用基于第一性原理的平面波贋势法,计算研究了Al (111)/Al_3Li (111)的界面性质.结果表明:Al (111)/Al_3Li (111)的界面具有三种原子配位关系结构,其中界面处仍保持与基体Al一致的三明治堆垛构型的界面稳定性最好.计算表明,该结构界面最薄弱层,位于Al_3Li (111)内,其分离功最小(约1.53 J/m~2),强度最弱,而基体Al和Al_3Li内部的强度随着到界面距离的增大而逐渐增强.
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| 关 键 词： | Al3Li金属间化合物，界面性质，第一性原理计算 |
| 收稿时间： | 2018-05-14 |
| 修稿时间： | 2018-06-25 |
Interface properties of Al (1 1 1) /Al3Li (1 1 1) |
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| Kong De-Bin,Pan Rong-Kai and Yin Deng-Feng. Interface properties of Al (1 1 1) /Al3Li (1 1 1)[J]. Journal of Atomic and Molecular Physics, 2019, 36(2): 257-260 |
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| Authors: | Kong De-Bin Pan Rong-Kai Yin Deng-Feng |
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| Affiliation: | College of Engineering , Yantai Nanshan University,,College of Engineering , Yantai Nanshan University, and College of Engineering , Yantai Nanshan University, |
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| Abstract: | Interface properties of Al (1 1 1) /Al3Li (1 1 1) were investigated with the first-principle pseudopotential plane-wave method. The results show that Al (1 1 1) /Al3Li (1 1 1) interface has three kinds of atomic coordination relations, in which the most stable one is the sandwich structure similar with Al matrix. Calculated separation work of interface area suggests that the weakest position is located inside Al3Li which corresponds to the smallest value (about 153J/m2). The strengths of the positions in both Al matrix and Al3Li are gradually enhanced with the increase of the distance from the interface position. |
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| Keywords: | Al 3Li intermetallic interface properties first-principle calculation |
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