MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
Ab Initio Molecular Dynamics Study of Fe Adsorption on TiN (001) Surface
Chao WangYongbing DaiHaiyan GaoXiaoming RuanJun WangBaode Sun
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2010 Volume 51 Issue 11 Pages 2005-2008

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Abstract

The adsorption energy of atomic Fe on TiN (001) surface was examined by first-principles calculations. The inter-atomic interaction mechanism between TiN crystal and Fe atom was investigated using ab initio molecular dynamics simulation. It was found that the N site is more preferable than Ti and bridge sites for Fe atom. These results may be of importance for further understanding heterogeneous nucleation mechanism.

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© 2010 The Japan Institute of Metals and Materials
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