Our new study introduces an FFT-based defect mechanics framework to predict stress fields at high-angle grain boundaries with atomic-level fidelity. Integrating atomistic simulation data with continuum dislocation–disclination theory, the approach captures GB structures in Al and Ag, accurately resolving anisotropic stress distributions. This work advances multiscale modelling and provides a powerful tool for designing materials through precise grain-boundary engineering. See Wazne et al., FFT-based disclination mechanics for high angle grain boundaries and comparisons with atomistic simulations, Mechanics Research Communication 149 (2025) 104529 [open access].
