Ab initio vibrational free energies including anharmonicity for multicomponent alloys

Blazej Grabowski*, Yuji Ikeda, Prashanth Srinivasan, Fritz Körmann, Christoph Freysoldt, Andrew Ian Duff, Alexander Shapeev, Jörg Neugebauer

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    48 Citations (Scopus)
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    The unique and unanticipated properties of multiple principal component alloys have reinvigorated the field of alloy design and drawn strong interest across scientific disciplines. The vast compositional parameter space makes these alloys a unique area of exploration by means of computational design. However, as of now a method to compute efficiently, yet with high accuracy the thermodynamic properties of such alloys has been missing. One of the underlying reasons is the lack of accurate and efficient approaches to compute vibrational free energies—including anharmonicity—for these chemically complex multicomponent alloys. In this work, a density-functional-theory based approach to overcome this issue is developed 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.

    Original languageEnglish
    Article number80
    Number of pages7
    Journalnpj Computational Materials
    Issue number1
    Publication statusPublished - 2019


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