Computing Gibbs free energy differences by interface pinning

UR Pedersen and F Hummel and G Kresse and G Kahl and C Dellago, PHYSICAL REVIEW B, 88, 094101 (2013).

DOI: 10.1103/PhysRevB.88.094101

We propose an approach for computing the Gibbs free energy difference between phases of a material. The method is based on the determination of the average force acting on interfaces that separate the two phases of interest. This force, which depends on the Gibbs free energy difference between the phases, is computed by applying an external harmonic field that couples to a parameter which specifies the two phases. Validated first for the Lennard-Jones model, we demonstrate the flexibility, efficiency, and practical applicability of this approach by computing the melting temperatures of sodium, magnesium, aluminum, and silicon at ambient pressure using density functional theory. Excellent agreement with experiment is found for all four elements, except for silicon, for which the melting temperature is, in agreement with previous simulations, seriously underestimated.

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