Molecular Dynamics Simulation of Tensile Deformation and Fracture of γ-TiAl with and without Surface Defects

Molecular dynamics simulation of uniaxial tension along [001] has been performed to study the influence of various surface defects on the initiation of plastic deformation and fracture of γ-TiAl single crystals.The results indicate that brittle fracture occurs in perfect bulk; surfaces and edges will be detrimental to the strength of materials and provide dislocation nucleation site. The defects on surfaces and edges cause further weakening with various effects depending on defect type, size, position and orientation,while the edge dimples are the most influential. For γ-TiAl rods with surface dimples, dislocations nucleate from an edge of the rod when dimples are small, dimple dislocation nucleation occurs only when the dimples are larger than a strain rate dependent critical size. The dislocations nucleated upon [001]tension are super dislocations with Burger vectors 〈011] or 1/2 〈 112] containing four 1/6 〈 112 〉 partials. The effects of surface scratches are orientation and shape sensitive. Scratches parallel to the loading direction have little influence, while sharp ones perpendicular to the loading direction may cause crack and thus should be avoided. This simulation also shows that, any type of surface defect would lower strength,and cause crack in some cases. But some may facilitate dislocation nucleation and improve ductility of TiAl if well controlled.