Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5364025 | Applied Surface Science | 2007 | 6 Pages |
Abstract
The formation energies, the intra- and inter-layer self-diffusion activation energies of a single vacancy in Fe (1Â 1Â 1) surface have been investigated with the modified analytical embedded-atom method (MAEAM). The results show that the effect of the surface is down to the sixth layer for the formation and intra-layer migration of the vacancy. It is easier for a vacancy to form and to migrate in intra-layer in the first (especially), the second and the third layer. For inter-layer migration, a single vacancy in each of the first six layers is favorable to migrate to the upper layers. On the contrary, a single vacancy in the seventh, the eighth and the ninth layers is favorable to migrate to the lower layers.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yan-Ni Wen, Jian-Min Zhang, Ke-Wei Xu,