Crystal growth of bcc titanium from the melt and interfacial properties: A molecular dynamics simulation study

The crystal growth kinetics and interfacial properties of titanium (Ti) are studied using molecular dynamics computer simulation. interactions between the Ti atoms modeled via an embedded atom method potential. First, free solidification (FSM) is used to determine melting temperature Tm at zero pressure where transition from liquid body-centered cubic occurs. From simulations with FSM, kinetic coefficients also determined for different orientations crystal, analyzing how coupling thermostat affects estimates coefficients. At Tm, anisotropic stiffnesses energies as well capillary wave fluctuations. so-obtained equilibrium fluctuations without system a agree those extracted FSM calculations.