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- W4224436577 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." @default.
- W4224436577 created "2022-04-27" @default.
- W4224436577 creator A5022871779 @default.
- W4224436577 creator A5023242963 @default.
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- W4224436577 creator A5043638618 @default.
- W4224436577 creator A5069978135 @default.
- W4224436577 creator A5082461047 @default.
- W4224436577 date "2022-04-26" @default.
- W4224436577 modified "2023-10-01" @default.
- W4224436577 title "Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system" @default.
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