A continuum scale chemo-mechanical model for multi-trap hydrogen transport in deformed polycrystalline metals

This study presents a coupled multi-trap hydrogen diffusion and crystal plasticity model within a thermodynamically consistent framework. The developed modeling scheme incorporates the hydrogen-enhanced localized plasticity (HELP) and hydrogen-enhanced strain-induced plasticity (HESIV) based on thermodynamic considerations. The theoretical formulations are implemented in the finite element method, which considers the concentration- and chemical potential-based balance equations. The validity of the coupled model is established through preliminary single element simulations under isothermal conditions, showcasing the predictability of evolution of hydrogen concentration and occupancies in the deformed microstructure of polycrystalline metal. Then, the developed computational approach is applied to two materials exhibiting hydrogen-induced hardening and softening behaviors in accordance with the HELP mechanism and vacancy-hydrogen complex (VaH) formation under isothermal condition. The model successfully reproduces the change of mechanical behavior induced by hydrogen in both materials. The effects of hydrogen diffusivity and the binding energy of defects on hydrogen transport are also investigated. Furthermore, the sensitivity of hydrogen diffusion to different trapping mechanisms, local equilibrium trapping and kinetics trapping, is examined. The proposed modeling framework can be applied to new material design strategies for developing metals resistant to hydrogen embrittlement.