Tribological Properties of Diamond–Silica Interfaces: Effects of surface termination, orientation and boron doping

The diamond–silica interface is a system of high technological relevance and constitutes an ideal platform for assessing the effects of surface chemistry and dopants on adhesion, friction, and wear. In this work, we employed ab initio molecular dynamics simulations for evaluating the impact of different diamond surface terminations and orientations, along with boron (B) doping, on the tribological behavior of the diamond–silica interface. The F-termination resulted as the most effective among those considered in reducing the adhesion and friction, making all the diamond surfaces inert. On the other hand, B-doping was found to enhance the diamond surface reactivity, interfacial adhesion and wear. Among the considered surface orientations, the Pandey-reconstructed C(111) surface, turned out to be the most slippery and the C(110) the most prone to wear.