Vacancy diffusion in Cu Σ = 9 [110] twist grain boundary |
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| Authors: | Yan-Ni Wen Jian-Min Zhang Ke-Wei Xu Vincent Ji |
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| Institution: | aCollege of Physics and Information Technology, Shaanxi Normal University, Xian 710062, Shaanxi, PR China;bAnkang University, Ankang 725000, Shaanxi, PR China;cState Key Laboratory for Mechanical Behavior of Materials, Xian Jiaotong University, Xian 710049, Shaanxi, PR China;dICMMO/LEMHE UMR CNRS 8182, Université Paris-Sud 11, 91405 Orsay Cedex, France |
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| Abstract: | Both the formation energy and the diffusive activation energy of a single vacancy migrating in the first four atomic layers intra- and inter-layer near Cu Σ = 9 110] twist GB have been investigated by using the MAEAM. The formation of the vacancy is favorable on the first layer (1L) near the GB plane and is spontaneous on sites ‘2’–‘5’ especially ‘2’ and ‘4’. The effects of the GB on the intra- as well as inter-layer migration are mainly for 1L–1L as well as for 1L–1L′, 2L–1L and 3L–1L related to the 1L, respectively. Furthermore, the vacancy in 1L is favorable to migrate in 1L (intra-layer) or through GB plane to 1L′, the one in either 2L or 3L is favorable to migrate to 1L. So the vacancy tends to converge to the first layer near the GB plane. |
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| Keywords: | Cu Vacancy MAEAM Diffusion Twist grain boundary |
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