Unveiling deformation twin nucleation and growth mechanisms in BCC transition metals and alloys

Abstract

Twinning provides critical stress-relieving and flaw tolerance in body-centred cubic (BCC) transition metals (TMs) when dislocation plasticity is suppressed. Twin nucleation and growth mechanisms have been studied for over half a century without a consensus. Here, we use a reduced-constraint slip method to unveil the path to twin nucleation, growth and associated energy barriers in the entire BCC TM family. Twinning is surprisingly but essentially controlled by a normalized energy difference η between the hexagonal close-packed (HCP) and BCC structures in elemental TMs, and can be effectively tuned and quantitatively predicted by first-principles calculations in TM alloys. Fracture mechanics theory with η-based barriers enables predictions of critical solute concentrations to activate twinning and reverse ductile-to-brittle transitions in BCC TMs, as demonstrated in WRe alloys. The computational approach provides a unified and quantitative method to predict twinning and a practical tool for rapid screening of alloy compositions ensuring ductile behaviour.