Exploring atomistic wear mechanisms in B-doped diamond surfaces via ab initio calculations

In this work, the impact of B doping on the initial stages of wear in diamond surfaces is investigated at the atomistic level by ab initio calculations. The mechanisms of wear and the associated energy barriers are obtained by simulating the gradual pulling of surface atoms from the clean or oxidized surfaces with the most common orientations. B doping was found to reduce the force exerted on the displaced atom, the energy barrier associated to the dissociation of the first bond and consequently, the initiation of wear. Surface vacancies and increased B concentration were also found to further promote wear. The C(110) turned out to be the most easy to wear in the considered conditions.