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Publications of Andrew Ian Duff

Journal Article (4)

Journal Article
Zhou, Y.; Srinivasan, P.; Körmann, F.; Grabowski, B.; Smith, R.; Goddard, P.; Duff, A. I.: Thermodynamics up to the melting point in a TaVCrW high entropy alloy: Systematic ab initio study aided by machine learning potentials. Physical Review B 105 (21), 214302 (2022)
Journal Article
Grabowski, B.; Ikeda, Y.; Srinivasan, P.; Körmann, F.; Freysoldt, C.; Duff, A. I.; Shapeev, A.; Neugebauer, J.: Ab initio vibrational free energies including anharmonicity for multicomponent alloys. npj Computational Materials 5 (1), 80 (2019)
Journal Article
Korbmacher, D.; Glensk, A.; Duff, A. I.; Finnis, M. W.; Grabowski, B.; Neugebauer, J.: Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the β to ω transformation in titanium. Physical Review B 100 (10), 104110 (2019)
Journal Article
Mellan, T. A.; Duff, A. I.; Grabowski, B.; Finnis, M. W.: Fast anharmonic free energy method with an application to vacancies in ZrC. Physical Review B 100 (2), 024303 (2019)
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