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Accelerating ab initio melting property calculations with machine learning: application to the high entropy alloy TaVCrW
Department for Computational Materials Design, Max Planck Institute for Sustainable Materials, Max-Planck-str.1, 40237, Düsseldorf, Germany, Max-Planck-str.1; Institute for Materials Science, University of Stuttgart, Pfaffenwaldring 55, 70569, Stuttgart, Germany, Pfaffenwaldring 55.
Department for Computational Materials Design, Max Planck Institute for Sustainable Materials, Max-Planck-str.1, 40237, Düsseldorf, Germany, Max-Planck-str.1; Institute for Materials Science, University of Stuttgart, Pfaffenwaldring 55, 70569, Stuttgart, Germany, Pfaffenwaldring 55; Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universität Bochum, 44801, Bochum, Germany.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Thermo-Calc Software AB, Råsundavägen 18, SE-169 67, Solna, Sweden, Råsundavägen 18; Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44, Stockholm, Sweden, SE-100 44.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Structures.ORCID iD: 0000-0001-5031-919X
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2024 (English)In: npj Computational Materials, E-ISSN 2057-3960, Vol. 10, no 1, article id 274Article in journal (Refereed) Published
Abstract [en]

Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting temperatures. Complementary theoretical predictions are, therefore, indispensable. One of the most accurate approaches for this purpose is the ab initio free-energy approach based on density functional theory (DFT). However, it generally involves expensive thermodynamic integration using ab initio molecular dynamic simulations. The high computational cost makes high-throughput calculations infeasible. Here, we propose a highly efficient DFT-based method aided by a specially designed machine learning potential. As the machine learning potential can closely reproduce the ab initio phase-space distribution, even for multi-component alloys, the costly thermodynamic integration can be fully substituted with more efficient free energy perturbation calculations. The method achieves overall savings of computational resources by 80% compared to current alternatives. We apply the method to the high-entropy alloy TaVCrW and calculate its melting properties, including the melting temperature, entropy and enthalpy of fusion, and volume change at the melting point. Additionally, the heat capacities of solid and liquid TaVCrW are calculated. The results agree reasonably with the CALPHAD extrapolated values.

Place, publisher, year, edition, pages
Springer Nature , 2024. Vol. 10, no 1, article id 274
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Metallurgy and Metallic Materials
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URN: urn:nbn:se:kth:diva-357906DOI: 10.1038/s41524-024-01464-7ISI: 001366868000003Scopus ID: 2-s2.0-85211107981OAI: oai:DiVA.org:kth-357906DiVA, id: diva2:1922613
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QC 20250120

Available from: 2024-12-19 Created: 2024-12-19 Last updated: 2025-01-20Bibliographically approved

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Chen, QingSelleby, Malin

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