Molecular Dynamics Study of the Structure of Titanium Carbide Nanoparticles during Cooling Process

The variation of titanium carbide cluster structures during cooling process were studied via molecular dynamics simulation.The influence of titanium carbide cluster size varying from 80 to 5 000 atoms on cluster structure were investigated,and the influence of cooling rate on the cluster structure and solidification point was carried out.The results show that for large titanium carbide particles the NaCl-crystalline,glassy clusters and polycrystalline structure were formed at different cooling rates,respectively.The TiC cluster sturcures are NaCl-crystalline at the cooling rates of 5×10¹¹ K/s,glassy clusters at 1×10¹³ K/s,and polycrystalline structure at 1×10¹² K/s.Furthermore,the solidification point decreases with the increasing cooling rate and the decreasing particle size.