The properties and structures of the mono- and the di- vacancy in Cu crystal |
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| Authors: | Jian-Min Zhang Xiang-Lei Song Ke-Wei Xu |
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| Affiliation: | a College of Physics and Information Technology, Shaanxi Normal University, Xi'an 710062, Shaanxi, China
b State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710049, Shaanxi, China |
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| Abstract: | The structures and energies of formation and migration of the mono- and di-vacancy in Cu crystal have been described and calculated with modified analytical embedded atom method (MAEAM). The lattice relaxation is considered with molecular dynamics (MD) method at T=0 K. The results show the FN di-vacancy is the most stable and likely occurs in practice from the energy minimization. Compared with the mono-vacancy, the formation energy of the FN di-vacancy is higher than that of a mono-vacancy, but lower than that of two isolated mono-vacancy. The preferred migration mechanism of the FN di-vacancy is multi-jump of either vacancy (rotating the di-vacancy). The calculated migration energy of the FN di-vacancy is lower than that of a mono-vacancy, so the FN di-vacancy is easier to migrate. All of the calculated results are in good agreement with the experimental values. |
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| Keywords: | Cu Vacancy Structure Energy Relaxation MAEAM MD |
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