Interplay between hydrogen, temperature, and character angle on dissociated dislocation energies in Fe-Ni-Cr austenitic stainless steels

X Zhou and FD León-Cázares and AT Ta and C San Marchi, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 179, 151702 (2025).

DOI: 10.1016/j.ijhydene.2025.151702

Dislocation energy has an important role in the mechanical performance of structural metals. While dislocation energies cannot be fully obtained from continuum theories due to the contribution of the dislocation core, they have been calculated via atomistic simulations in elemental metals. However, constraints on the local atomic environments have prevented the use of such approaches in systems that incorporate alloying or interstitial solutes. In this work, we develop robust molecular dynamics methods to resolve these issues through a geometric construction of dislocation dipoles and the calculation of time-averaged energies. We apply these methods to calculate dislocation energies (including core energies) in an Fe70Ni11Cr19 austenitic steel at a variety of character angles, hydrogen concentrations, temperatures, and dipole spacings. The resulting highly converged energies show an excellent agreement with continuum expressions. Overall, hydrogen concentrations up to 1.0 % do not have a significant effect on the elastic parameters and dislocation energy. The methods and insights derived in this work have the potential to facilitate the calculation of dislocation energies in a wide range of systems, and to guide our understanding of hydrogen embrittlement.

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