Atomistic simulation of the vacancy in W(0 0 1) surface
Atomistic simulation of the vacancy in W(0 0 1) surface
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DOI：
10.1016/j.colsurfa.2007.04.023
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发表时间：
2007-09
期刊：
影响因子：
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通讯作者：
Y. Wen;Jian-min Zhang;K. Xu
中科院分区：
文献类型：
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作者：
Y. Wen;Jian-min Zhang;K. Xu
用改进的解析嵌入原子方法(MAEAM)研究了W(001)表面单个空位的形成能、层内和层间迁移及扩散激活能。结果表明，表面对空位的影响只向下延伸到第四层。空位在第一层更容易形成和迁移。对于层间迁移，第二原子层中的单个空位有利于通过1NN跃迁向第一层迁移，第三原子层中的单个空位有利于通过2NN跃迁向第一层迁移，第四原子层中的单个空位有利于通过2NN跃迁向第二层迁移。然而，第五层或第六层中的单个空位由于其迁移能量略高于向下层迁移的空位，因此不容易迁移到上层。
The formation energies, the intra- and inter-layer migration and diffuse activation energies of a single vacancy in W(001) surface have been investigated with the modified analytical embedded-atom method (MAEAM). The results show that the effect of the surface on the vacancy is only down to the fourth-layer. It is easier for a vacancy to form and to migrate in the first layer. For inter-layer migration, a single vacancy in the second atomic layer is favorable to migrate to the first layer via the 1NN jump, that in the third atomic layer is favorable to migrate to the first layer via the 2NN jump, and that in the fourth atomic layer is favorable to migrate to the second layer via the 2NN jump. However, a single vacancy in the fifth or sixth layer is not easy to migrate to the upper layer due to its slightly higher migration energy than that of the vacancy migrating to lower layer.