Angular-dependent interatomic potential for large-scale atomistic simulation of 
the Fe-Cr-H ternary system

Starikov, Sergei; Smirnova, Daria; Pradhan, Tapaswani; Gordeev, Ilia; Drautz, Ralf; Mrovec, Matous

doi:10.1103/PhysRevMaterials.6.043604

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Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system

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Smirnova, Daria
Microstructure and Mechanics, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Citation

Starikov, S., Smirnova, D., Pradhan, T., Gordeev, I., Drautz, R., & Mrovec, M. (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.

Cite as: https://hdl.handle.net/21.11116/0000-000A-A688-1

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. © 2022 American Physical Society.