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

Rozas, R. E.; MacDowell, L. G.; Toledo, P. G.; Horbach, J.

Abstract

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

Más información

Título según WOS: Crystal growth of bcc titanium from the melt and interfacial properties: A molecular dynamics simulation study
Título de la Revista: JOURNAL OF CHEMICAL PHYSICS
Volumen: 154
Número: 18
Editorial: AIP Publishing
Fecha de publicación: 2021
DOI:

10.1063/5.0049131

Notas: ISI