Reversing inverse Hall-Petch and direct computation of Hall-Petch coefficients

A 2D bicrystal atomistic model of dislocation transmission through a Sigma 11<101>{131} symmetric-tilt grain boundary reveals details of Hall-Petch breakdown in the single dislocation regime in Al, Ni, and Cu. Partly based on a previous study [1], this research determines the stress required for a single dislocation to be transmitted through the Sigma 11 boundary and finds that single dislocation transmission typically deviates from Hall-Petch behavior because the leading partial dislocation becomes trapped in the boundary and emits glissile grain boundary disconnections that cause boundary sliding deformation at stresses well below boundary transmission stresses. Thus, mechanisms of inverse Hall-Petch, namely grain boundary shear and sliding, are shown to operate in lieu of grain boundary transmission in the single dislocation regime. However, by controlling the applied stresses, inverse Hall-Petch can be reversed and typical Hall-Petch grain boundary transmission regained. This, in turn, allows the direct computation of Hall-Petch coefficients. A second dislocation on the same slip plane preserves typical Hall-Petch behavior for Al and Ni and does not lead to boundary sliding events, thus implying a critical grain size for Hall-Petch breakdown based on the pileup model.