Atomic-scale control of alloys’ mechanical performance in hydrogen environments

Hydrogen penetration, diffusion, and subsequent accumulation at extended crystallographic defects (e.g., nanocracks and grain boundaries) is often cause of embrittlement; problem which deteriorates materials mechanical strength and resistance to fracture, thus lowering service reliability. Using state-of-the-art ab initio and machine-learning-interatomic-potential simulation methods, we intend to identify metallic and carbonitride alloys for which H accumulation at grain boundaries does not preclude, or may even assist, transformation-induced plasticity, thereby preserving the host material strength while enhancing its toughness.