Study on The Mechanism of Titanium Carbide Cluster Growth via Molecular Dynamics Simulation

During the heat treatment process of high-strength low-alloy steel, the precipitation of metal carbides containing a small number of alloying elements such as vanadium and titanium can significantly enhance the alloy strength. Molecular dynamics simulation was used to study the growth mechanism of titanium carbide clusters in low-alloy high-strength steels. The mechanism of growth between titanium carbide clusters with atomic numbers ranging from 100 to 800 was studied. The results show that there is no dissociation between titanium carbide clusters of the same size during the growth process. The growth process of titanium carbide clusters is controlled by the diffusion of titanium atoms and carbon atoms, and after cluster contact and aggregation, the clusters grow between clusters through an adsorption mechanism. The larger the size of the titanium carbide cluster, the more stable the newly formed cluster structure will be.