Adjusting the melting point of a model system via Gibbs-Duhem integration: Application to a model of aluminum

Abstract

Model interaction potentials for real materials are generally optimized with respect to only those experimental properties that are easily evaluated as mechanical averages @e.g., elastic constants ~at T50 K!, static lattice energies, and liquid structure#. For such potentials, agreement with experiment for the nonmechanical properties, such as the melting… (More)

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