Ab initio vibrational free energies including anharmonicity for multicomponent 
alloys

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

doi:10.1038/s41524-019-0218-8

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Ab initio vibrational free energies including anharmonicity for multicomponent alloys

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Grabowski, Blazej
Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Ikeda, Yuji
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Materials Science and Engineering, Kyoto University, 606-8501 Kyoto, Japan;

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Körmann, Fritz
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Department of Materials Science and Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands;

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Freysoldt, Christoph
Defect Chemistry and Spectroscopy, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Neugebauer, Jörg
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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2019_12_01_Ab initio vibrational free energies including anharmonicity for multicomponent alloys.pdf
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Citation

Grabowski, B., Ikeda, Y., Srinivasan, P., Körmann, F., Freysoldt, C., Duff, A. I., et al. (2019). Ab initio vibrational free energies including anharmonicity for multicomponent alloys. npj Computational Materials, 5(1): 80. doi:10.1038/s41524-019-0218-8.

Cite as: https://hdl.handle.net/21.11116/0000-0005-BDE4-5

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