A molecular dynamics study of structural transition of Ti during the rapid quenching process

摘要

The structural transitions of Ti during two different quenching processes (Q1: 7.5×10 ~(11) K/s, Q2: 2.0×10 ~(14) K/s) were studied using molecular dynamics simulations. The calculated pair-correlation function agrees acceptably with available experimental data. This work gives the structural properties, including the variations with temperature of pair-correlation function, bond-angle distribution function, bond pairs and Voronoi indices, in both rapid quenching processes. Our results indicated that the liquid Ti transformed to hcp phase at the temperature about of 400 K under the quenching condition Q1 while the liquid Ti was frozen into a glass state at the temperature about of 800 K under the quenching condition Q2.