A hydrogen-informed Rice-Beltz model for crack-tip dislocation emission under mixed-mode loading

Abstract: The fundamental competition between crack-tip cleavage and dislocation emission dictates the ductile-to-brittle transition in crystalline solids. In hydrogen-charged environments, this delicate balance is disrupted, yet existing models often struggle to self-consistently capture the atomic-scale thermomechanical modulation of the emission barrier. Here, we propose the hydrogen-informed Rice-Beltz framework to quantify the critical stress intensity factors (SIFs) required for initial dislocation nucleation under mixed-mode (I+II) loading. By integrating the elastic interaction of the dilatational field of interstitial hydrogen and the applied stress fields against the incipient dislocation core, the model recovers the non-monotonic relation between the most probable SIF and the hydrogen concentration. Unlike the classical pure mode-I (or mode-II) scenario, the minimization of the local strain energy density is employed to generate closed-form nominal driving forces, which are subsequently embedded into a transition-state-theory framework. This atomistically-informed approach yields the most probable SIF for the first dislocation emission event as a function of the loading rate, slip angle, and hydrogen concentration, providing a rigorous, parameter-free boundary condition for the onset of hydrogen-modulated crack-tip plasticity.