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arXiv · 0911.2615

Solid-liquid interface free energy through metadynamics simulations

Stefano Angioletti-Uberti·Michele Ceriotti·Mike W. Finnis·Peter D. Lee
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Abstract

The solid-liquid interface free energy γsl is a key parameter controlling nucleation and growth during solidification and other phenomena. There are intrinsic difficulties in obtaining accurate experimental values, and the previous approaches to compute γsl with atomistic simulations are computationally demanding. We propose a new approach, which is to obtain γsl from a free energy map of the phase transition reconstructed by metadynamics. We apply this to the benchmark case of a Lennard-Jones potential and the results confirm the most reliable data obtained previously. We demonstrate several advantages of our new approach: it is simple to implement, robust and free of hysteresis problems, it allows a rigorous and unbiased estimate of the statistical uncertainty and it returns a good estimate of of the thermodynamic limit with system sizes of a just a few hundred atoms. It is therefore attractive for using with more realistic and specific models of interatomic forces.

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Stefano Angioletti-Uberti, Michele Ceriotti, Mike W. Finnis, Peter D. Lee. 2010-05-19. Solid-liquid interface free energy through metadynamics simulations. https://doi.org/10.1103/physrevb.81.125416

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