2013/02/21 by Ulf R. Pedersen, Felix Hummel, Georg Kresse +2 · 2 citations
Earth and Planetary Sciences · Materials Science · Mathematics · Physics and Astronomy · #Energy (signal processing) #Flexibility (engineering) #Gibbs free energy #Material Dynamics and Properties #Materials science #Mathematics #Metallurgy #Physics #Quantum mechanics #Silicon #Statistical physics #Thermal properties of materials #Thermodynamics #cond-mat.soft #cond-mat.stat-mech #nanoparticles nucleation surface interactions
paper · pdf · doi:10.1103/physrevb.88.094101
published as Phys. Rev. B 88, 094101 (2013)
arxiv created 2013/02/21 · openalex publication_date 2013/09/03 · arxiv updated 2015/10/26 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.