ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


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

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

Physical Review Materials, 6, 043604, (2022)

Calculated diffusion characteristics. (left panel) The diffusion coefficients of hydrogen in bulk and along the GB. (right panel) The diffusion coefficients of vac+H clusters.

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.

DOI: 10.1103/PhysRevMaterials.6.043604
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