Vitrification and Crystallization of Ti and Ti2Ni Alloy Studied by Computer Simulation

The present work is devoted to the atomic structure variations on cooling, vitrification, and crystallization processes in liquid Ti and Ti2Ni alloy studied by molecular dynamics simulation. It is performed using a classical molecular-dynamics computer simulation procedure with the embedded-atom method potentials at constant pressure on continuous cooling and isothermal annealing. The structural changes are monitored with direct structure observation in the atomic simulation cells. The crystallization kinetics is analyzed by monitoring density and energy variation as a function of time. The common-neighbor cluster analysis is performed. The thermodynamic calculations were performed in order to estimate the energy barrier for crystal nucleation and critical nucleus size. The differences in structure and crystallization are discussed in comparison with other metals.