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

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.

Automated summary

The recently developed angular-dependent potential for pure iron has been extended to the Fe-Cr-H ternary system, allowing for simulations of Fe-Cr alloys with various hydrogen concentrations. The model's angular-dependent format and machine learning-based development procedure strike a favorable balance between computational cost and parametrization reliability. Validation tests on binary metallic alloys and hydrogen interactions demonstrate the potential's applicability, especially in large-scale simulations of hydrogen diffusion near crystal defects.