We demonstrate a kinetic Monte Carlo simulation tool, based on published data using first-principles quantum mechanics, applied to answer the question: under which conditions of stress, temperature, and nominal hydrogen concentration does the presence of hydrogen in iron increase or decrease the screw dislocation velocity? Furthermore, we examine the conditions under which hydrogen-induced shear localization is likely to occur. Our simulations yield quantitative data on dislocation velocity and the ranges of hydrogen concentration within which a large gradient of velocity as a function of concentration is expected to be observed and thereby contribute to a self-perpetuating localization of plasticity—a phenomenon that has been linked to hydrogen-induced fracture and fatigue failure in ultrahigh strength steel. We predict the effect of hydrogen in generating debris made up of edge dipoles trailing in the wake of gliding screw dislocations and their role in pinning. We also simulate the competing effects of softening by enhanced kink-pair generation and hardening by solute pinning. Our simulations act as a bridge between first-principles quantum mechanics and discrete dislocation dynamics, and at the same time offer the prospect of a fully physics-based dislocation dynamics method.

• Received 24 April 2017
• Revised 14 June 2017

DOI:https://doi.org/10.1103/PhysRevMaterials.1.033602