Molecular dynamics modelling of diffusional formation of titanium carbide clusters in iron matrix

Molecular dynamics simulation was employed to study the atomic interactions in titanium carbides and iron matrix containing carbon and titanium, which are significant for understanding the formation of titanium carbide cluster during precipitate process. The atoms trajectory and diffusion coefficients of carbon in titanium carbide were analyzed to provide a vacancy-exchanging mechanism and clarify the carbon concentration dependence of carbon diffusion in titanium carbide. The dependence of the formation of titanium carbide cluster in iron matrix on carbon was determined from the study of atoms diffusivity, cluster formation and formation energy of titanium carbide cluster. The simulation results provided insight into the carbon diffusion process and improved the understanding of the formation of titanium carbide cluster.