Atomistic Insights into Hydrogen Diffusion and Deformation Mechanisms in FeCrNi-Based Austenitic Stainless Steels: Effects of Alloying, Temperature, and Hydrogen Concentration

This study employs molecular dynamics simulations to investigate hydrogen diffusion and deformation mechanisms in FeCrNi-based austenitic stainless steels, with a focus on the effects of alloying composition, temperature, and hydrogen concentration. Arrhenius analysis reveals that Cr increases, while Ni decreases, the activation energy for hydrogen migration. Alloys with low Cr and Ni contents (6 wt.%) promote FCC→BCC→HCP martensitic transformations, accompanied by stress drops, whereas high Cr or Ni levels (24 wt.%) suppress these transformations and favour dislocation plasticity dominated by cross-slip. High hydrogen concentrations reduce stacking-fault energy, activating dense Shockley partial dislocations in agreement with hydrogen-enhanced localised plasticity. Elevated temperatures and high hydrogen concentrations synergistically promote dislocation-mediated plasticity and facilitate vacancy formation, which can cluster into hydrogen-vacancy complexes and proto-nanovoids, accelerating material failure. These findings advance our understanding of the coupled effects of composition, hydrogen, and temperature on degradation in austenitic stainless steels and provide guidance for tailoring Cr/Ni ratios, controlling hydrogen content, and optimising service temperatures in the design of hydrogen-related structural alloys.