Coupled chemo-mechanical modeling of point-defect diffusion in a crystal plasticity fast Fourier transform framework

Below the yield strength and at moderate-to-high homologous temperatures, the inelastic defor-mation of metals is mostly governed/rate-controlled by vacancy diffusion-mediated processes. As a function of grain size, stress, temperature and dislocation content, vacancies (or atoms) can adopt preferential diffusion paths across grain interiors, along grain boundaries, or towards and along dislocations, resulting in climb and self-climb. In the steady state and under constant load, grain boundary and grain bulk vacancy diffusion-mediated plasticity have been described in seminal works by Coble and by Nabarro and Herring, respectively. Yet, the interplay between all aforementioned potential diffusion pathways has not been comprehensively mapped. This work presents a thermodynamically-consistent full-field model integrated within a voxel-based elasto-viscoplastic fast Fourier transform framework, which considers the coupling between the diffusion-mediated plasticity mechanisms. In the proposed approach, the kinetics and kinematics of plastic deformation due to vacancy diffusion along grain boundaries and grain bulk, as well as the exchange between grain boundaries and bulk are described explicitly. A homogenization approach at the voxel level is further introduced to simultaneously consider bulk and grain boundary diffusion in a numerically efficient fashion. The new formulation predicts the expected strain rate dependencies and the scaling of the steady-state creep rate with respect to grain size, temperature, and stress. The model predicts the transition from grain bulk to grain boundary-dominated diffusion with reduction in grain size, a significant step towards capturing transitions in deformation behavior without any phenomenological or ad-hoc adjustments.

Automated summary

At moderate-to-high temperatures and below the yield strength, the inelastic deformation of metals is mainly controlled by vacancy diffusion-mediated processes. Vacancies (or atoms) can diffuse preferentially along grain boundaries or along dislocations, resulting in climb and self-climb. The proposed thermodynamically-consistent model considers the coupling between grain boundary and grain bulk diffusion-mediated plasticity mechanisms and predicts the strain rate dependencies and steady-state creep rate scaling with respect to grain size, temperature, and stress.