Computationally efficient and quantitatively accurate multiscale simulation of solid-solution strengthening by ab initio calculation

In this project we pursue an approach for the computationally efficient and quantitatively accurate prediction of solid-solution strengthening. It combines the 2-D Peierls–Nabarro model and a recently developed solid-solution strengthening model.

Solid-solution strengthening is examined with Al–Mg and Al–Li as representative alloy systems, demonstrating a good agreement between theory and experiments within the temperature range in which the dislocation motion is overdamped. Through a parametric study, two guideline maps of the misfit parameters against (i) the critical resolved shear stress, s0, at 0 K and (ii) the energy barrier, DEb, against dislocation motion in a solid solution with randomly distributed solute atoms are created. With these two guideline maps, s0 at finite temperatures is predicted for other Al binary systems, and compared with available experiments, achieving good agreement.