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Atomistic simulation of the self-diffusion in Mg (001) surface

✍ Scribed by Jian-Min Zhang; Hua-Zhi Yu; Ke-Wei Xu

Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
228 KB
Volume
43
Category
Article
ISSN
0232-1300

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✦ Synopsis

Abstract

Both the formation energies and the intra‐ and inter‐layer diffuse activation energies of a vacancy in the first six lattice planes of Mg (001) surface have been calculated by combining the modified analytical embedded‐atom method (MAEAM) with molecular dynamics (MD). The results show that the effect of the surface on the formation and migration of the vacancy is only down to the third‐layer. It is easer for a single vacancy to form and to migrate in the first layer. Furthermore, the vacancy in the second layer is favorable to migrate to the first layer. This is in agreement with the experimental results that the first layer has the highest concentration of the vacancy. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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