2010 Volume 51 Issue 11 Pages 2005-2008
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.