Stability and mobility of screw dislocations in 4H, 2H and 3C silicon carbide

Abstract Large-scale first-principles calculations were performed to determine the stability and mobility properties of screw dislocations in common silicon carbide polytypes (4H, 2H and 3C). There is a profound lack of knowledge regarding these dislocations, although experimental observations show that they govern the plastic behavior of SiC at low temperature. Numerical simulations reported in this paper indicate that these dislocations are characterized by a shuffle core, the associated Peierls stress of which ranges from 8.9 to 9.6 GPa depending on the polytype. The only other stable dislocation core exhibits a reconstruction along the dislocation line, with a greater stability, but is also found to be sessile. Polytypism has a weak influence on these results, especially regarding dislocation core energies and Peierls stress. However, a qualitative difference is predicted between the cubic and the hexagonal systems regarding slip planes, with a possible dislocation displacement along a prismatic plane on average, which would result from a zigzag motion of the screw dislocations at the atomic scale.