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

Abstract

Structures of symmetrical tilt grain boundaries and antiphase boundaries in β-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° ≤ θ ≤ 53.15° and for 〈110〉 tilt grain boundaries in the range 0° ≤ θ ≤ 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.