We aim to use first-principles calculations at finite temperatures in combination with machine learning (ML) techniques to derive an accurate picture of hydrogen embrittlement in Ni-based superalloys. The ML-based interatomic potential will allow for the determination of the temperature dependent antiphase boundary energy (APB energy) for γ' precipitates (i.e., Ni3Al) which is a measure for the ability of dislocations to enter and propagate in these precipitates. The resulting knowledge of this key quantity together with the availability of a very accurate machine trained interatomic potential will provide a fundamental basis for the future design of hydrogen-tolerant and creep resistant Ni-based superalloys.
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Jun 30, 2023
Xu, Xiang, 2023, "Replication Data for: Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al", https://doi.org/10.18419/darus-3579, DaRUS, V1
Data for the publication " Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al", Acta Materialia, 255, doi: 10.1016/j.actamat.2023.118986. This data set contains the training sets (VASP files), the utilized moment-tensor-potentials...
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