ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Thermodynamic and kinetic solid-liquid interface properties from transition path sampling

D. Sopu, J. Rogal, R. Drautz.

The Journal of Chemical Physics, 145, 244703, (2016)

We perform transition path sampling simulations to determine two of the key quantities in solidification, the solid-liquid interface energy and velocity, in a Lennard-Jones system. Our approach is applicable to a wide range of temperature and pressure conditions, at the melting temperature and out-of-equilibrium. We show that small system sizes are sufficient for good values of interface energies and velocities. The transition path sampling method thus offers an attractive and robust alternative for the evaluation of solid-liquid interface properties.

DOI: 10.1063/1.4972583
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