A molecular dynamics simulation of TiN and CrN deposition on Fe(001) substrate
Paper ID : 1040-ICNS
Hassan Amini *1, Parvin Gholizade2, Esmaeil Poursaeidi2
1Department of Mechanical Engineering, University of Zanjan, Zanjan, Iran
2Department of Mechanical Engineering, Zanjan University, Zanjan, Iran
Abstract: The growth of thin TiN and CrN films on the Fe (0 0 1) surface during reactive sputtering was simulated by molecular dynamics (MD) with the 2NN-MEAM many bady potential. After deposition under the condition T=600 K, Ek=0.1 eV, and deposition rate 2 atom/ps, the morphology of the deposited films, interface mixing, and interface cohesive energy have been explored. The results showed that both films have no epitaxial growth because N atoms diffuse in Fe surface, and stoichiometry of deposited atoms is disrupted. Morphology of deposited films showed CrN has more surface roughness, and its values were calculated 1.9 and 2.9 for TiN and CrN, respectively. The interfacial thickness for both films was obtained 4 atomic layers. However, the cohesive energy of Fe - TiN is more than that of Fe-CrN. The interfacial bonding energy values were calculated 2.394 and 1.415 for Fe - TiN and Fe - CrN, respectively.
Molecular dynamics simulation, deposition, TiN, CrN
Status : Abstract Accepted (Poster Presentation)