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Atomistic simulation of the self‐diffusion in Mg (001) surface
Author(s) -
Zhang JianMin,
Yu HuaZhi,
Xu KeWei
Publication year - 2008
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.200800130
Subject(s) - vacancy defect , molecular dynamics , atom (system on chip) , diffusion , surface layer , layer (electronics) , chemistry , lattice (music) , chemical physics , crystallography , materials science , computational chemistry , nanotechnology , thermodynamics , physics , computer science , acoustics , embedded system
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)