Crystal growth kinetics in Lennard-Jones and Weeks-Chandler-Andersen systems along the solid-liquid coexistence line

TL;DR

This study uses molecular dynamics simulations to analyze crystal growth kinetics in Lennard-Jones and Weeks-Chandler-Andersen systems along the coexistence line, revealing temperature-driven slowing down and similarities at high temperatures, with implications for classical crystallization models.

Contribution

It provides detailed simulation data on crystal growth kinetics along the coexistence line for different orientations and potentials, highlighting temperature effects and model validity.

Findings

Growth slows down with decreasing temperature.

Potentials become similar at high melting temperatures.

Classical models qualitatively agree with simulation results.

Abstract

Kinetics of crystal-growth is investigated along the solid-liquid coexistence line for the (100), (110) and (111) orientations of the Lennard-Jones and Weeks-Chandler-Andersen fcc crystal-liquid interface, using non-equilibrium molecular dynamics simulations. A slowing down of the growth kinetics along the coexistence line is observed, which is mostly a temperature effect, with other quantities such as the melting pressure and liquid self-diffusion coefficient having a negligible impact. The growth kinetics of the two potentials become similar at large values of the melting temperature and pressure, when both resemble a purely repulsive soft-sphere potential. Classical models of crystallization from the melt are in reasonable qualitative agreement with our simulation data. Finally, several one-phase empirical melting/freezing rules are studied with respect to their validity along the coexistence line.