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Understanding the mechanism of hydrogen embrittlement (HE) of austenitic steels and developing an effective strategy to improve resistance to HE are of great concern but challenging. In this work, first-principles studies were performed to investigate the HE mechanism and the improved resistance of Al-containing austenite to HE. Our results demonstrate that interstitial hydrogen atoms have different site preferences in Al-free and Al-containing austenites. The calculated binding energies and diffusion barriers of interstitial hydrogen atoms in Al-containing austenite are remarkably higher than those in Al-free austenite, indicating that the presence of Al is more favorable for reducing hydrogen mobility. In Al-free austenite, interstitial hydrogen atoms caused a remarkable increase in lattice compressive stress and a distinct decrease in bulk, shear, and Young's moduli. Whereas in Al-containing austenite, the lattice compressive stress and the mechanical deterioration induced by interstitial hydrogen atoms were effectively suppressed.

Hydrogen Embrittlement and Improved Resistance of Al Addition in Twinning-Induced Plasticity Steel: First-Principles Study