Thermal expansion and recrystallization of amorphous Al and Ti: A molecular dynamics study

In this study, the thermal expansion and recrystallization behavior of amorphous Al and Ti are investigated using molecular dynamics simulations. Amorphous phases are obtained via rapid quenching from a liquid state and are subsequently heated at a rate of 1 K/ps. Using the change in simulation size over the course of heating, the thermal expansion coefficients of amorphous Al and Ti are calculated and compared to their crystalline counterparts. From a similar set of simulations, the recrystallization temperatures of Al and Ti are determined by analyzing their potential energy profiles. In addition, the change in volume as a result of the phase transition is quantified by comparing the atomic volumes of Al and Ti in both their amorphous and crystalline states.

► Amorphous Al and Ti are studied via molecular dynamics simulations. ► Thermal expansion coefficients are computed and compared to crystalline values. ► Recrystallization temperatures are determined from potential energy curves. ► Volume change due to devitrification is also quantified.