Gaussian approximation potentials for body-centered-cubic transition metals

J Byggmastar and K Nordlund and F Djurabekova, PHYSICAL REVIEW MATERIALS, 4, 093802 (2020).

DOI: 10.1103/PhysRevMaterials.4.093802

We develop a set of machine-learning interatomic potentials for elemental V, Nb, Mo, Ta, and W using the Gaussian approximation potential framework. The potentials show good accuracy and transferability for elastic, thermal, liquid, defect, and surface properties. All potentials are augmented with accurate repulsive potentials, making them applicable to radiation damage simulations involving high-energy collisions. We study melting and liquid properties in detail and use the potentials to provide melting curves up to 400 GPa for all five elements.

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