Molecular dynamics simulation of fracture behaviors of ⟨110⟩ tilt grain boundaries in γ-TiAl

Molecular dynamics (MD) simulations were carried out to study the fracture behaviors of several symmetric tilt grain boundaries in gamma-TiAl bicrystals with < 110 > misorientation axes. Tensile deformation along direction perpendicular to grain boundary was simulated under various strain rates and temperatures. The results indicate that the relative orientation of the grains and the presence of certain atom units are two critical factors of the interface structure affecting the stress required for dislocation nucleation. Dislocations nucleate and extend at or near the symmetric tilt grain boundaries during the tensile deformation of Sigma 3 (111) 109.5 degrees, Sigma 9 (221) 141.1 degrees and Sigma 27 (552) 148.4 degrees interfaces. For Sigma 27 (115) 31.6 degrees and Sigma 11 (113) 50.5 degrees interfaces, the interfaces fractured directly in a cleavage manner due to no dislocation emitted from the boundary. The tensile fracture mechanisms of the bicrystals are that micro-cracks nucleate at the grain boundary and propagate along the interface. The variance of crack propagation is whether there is accommodation of plastic region at the crack tips.