期刊
PHYSICAL REVIEW MATERIALS
卷 6, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.6.043604
关键词
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资金
- DFG [DR769/8-1]
- COMET program within the K2 Center Computational Material, Process and Product Engineering (IC-MPPE) [859480]
- Austrian Federal Ministry for Transport, Innovation and Technology (BMVIT)
- Ministry of Science and Higher Education of the Russian Federation [075-01056-22-00]
- Austrian Federal Ministry for Digital and Economic Affairs (BMDW)
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.
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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