Atomistic Modelling of Structures of Tilt Grain Boundaries and Antiphase Boundaries in beta-Silicon Carbide

Structures of symmetrical tilt grain boundaries and antiphase boundaries in beta-silicon carbide are investigated by means of classical molecular dynamics simulations using the Tersoff potential. A structural unit model is used to classify the possible interface structures. Structures and energies are given for <001> tilt grain boundaries in the angular range 0°<=theta<=53.15° and for <110> tilt grain boundaries in the range 0°<=theta<=70.53° of tilt angles. It is found that among <110> boundaries, those containing antiphase boundaries are the most stable ones in an intermediate angular range.