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Register a new userAb initio vibrational free energies including anharmonicity for multicomponent alloys
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Added by
Alexander V. Shapeev
Publication date
2019
fields
Physics
and research's language is
English
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A density-functional-theory based approach to efficiently compute numerically exact vibrational free energies - including anharmonicity - for chemically complex multicomponent alloys is developed. It is based on a combination of thermodynamic integration and a machine-learning potential. We demonstrate the performance of the approach by computing the anharmonic free energy of the prototypical five-component VNbMoTaW refractory high entropy alloy.
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