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Citation: S. Starikov, D. Smirnova, T. Pradhan, I. Gordeev, R. Drautz, and M. Mrovec (2022), "Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system", Physical Review Materials, 6(4), 043604. DOI: 10.1103/physrevmaterials.6.043604.
Abstract: The recently developed angular-dependent potential for pure iron was advanced to the interatomic potential of the Fe-Cr-H ternary system. The new potential allows to simulate Fe-Cr alloys for a wide range of compositions and different concentrations of hydrogen. The angular-dependent format of the model and the development procedure based on the machine learning approach allow to achieve a favorable balance between the computation cost and the reliability of the created parametrization. As part of potential validation, we performed a large number of tests of both the binary metallic alloys and hydrogen interactions. The applicability of the potential is demonstrated by large-scale simulations of hydrogen diffusion in the vicinity of crystal defects.

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Notes: This file was provided by Sergei Starikov on April 26, 2022 and posted with his permission.
Date Created: October 5, 2010 | Last updated: June 09, 2022