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Meeting 2025 TMS Annual Meeting & Exhibition
Symposium Bridging Scale Gaps in Multiscale Materials Modeling in the Age of Artificial Intelligence
Presentation Title Interplay between Hydrogen and Screw Dislocation in bcc-Fe: a Neural-network Potential Study
Author(s) Jun-Ping Du, Shigenobu Ogata
On-Site Speaker (Planned) Jun-Ping Du
Abstract Scope The hydrogen effects on the mobility of screw dislocation in bcc-Fe are fundamental to understanding the hydrogen embrittlement phenomena. Density functional theory studies have revealed that the ground state of a screw dislocation transforms from the easy-core to the hard-core after being saturated with hydrogens. However, the hydrogen-concentration (cH) dependence of the ground state configuration is still unrevealed. Here, based on a neural-network potential of Fe-H the two-dimensional Peierls potentials of screw dislocation at various cH and room temperature are obtained provided that the thermodynamic equilibrium of hydrogen on the dislocation reaches. A slight increase in cH causes the hard-core on an energy maximum to transform into a metastable state. With a further increase in cH, the hard-core turns into the ground state. The kink-pair formation energies are strongly dependent on the cH. These findings offer new insights into the mobility of screw dislocation under hydrogen environment in bcc-Fe.
Proceedings Inclusion? Planned:
Keywords Modeling and Simulation, Machine Learning, Computational Materials Science & Engineering

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