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    Atomic cluster expansion for the aluminum-magnesium-hydrogen system

    Sergei Starikov*, Yury Lysogorskiy†, Minaam Qamar, Anton Bochkarev, Matous Mrovec, and Ralf Drautz

    • ICAMS, Ruhr-Universität Bochum, Universitätstrasse 150, 44801 Bochum, Germany and ACEworks GmbH, Hagen-Hof-Weg 1, 44797 Bochum, Germany

    • *Contact author: sergei.starikov@icams.rub.de
    • †Contact author: yury.lysogorskiy@icams.rub.de

    Phys. Rev. Materials 9, 103606 – Published 17 October, 2025

    DOI: https://doi.org/10.1103/lh32-xzny

    Abstract

    Aluminum-magnesium alloys are widely used in engineering, but their susceptibility to hydrogen embrittlement and intergranular corrosion limits their applications. Understanding these phenomena requires accurate atomistic modeling of the ternary Al-Mg-H system, which has been hindered by the lack of reliable interatomic potentials. This work presents a ternary atomic cluster expansion (ACE) potential for Al-Mg-H, trained on an extensive density functional theory dataset using active learning. The ACE potential accurately reproduces a wide range of properties, including defect energetics, phase stability, and diffusion coefficients. Thanks to its outstanding computational efficiency, ACE can be employed in large-scale atomistic simulations that help elucidate the nanoscale mechanisms of hydrogen-related degradation in Al-Mg alloys.

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