Surface energies of several ceramics with NaCl structure

摘要

Ab initio calculation performed by density functional theory (DFT) and the broken bond model are utilized to systemically determine the surface energies of ceramics with B1 or NaCl structure γ_(100) where the subscript shows the index of surfaces. The ceramics includes the transition metal carbides (TMC) and the transition metal nitrides (TMN) and the alkaline metal oxides (AMO). The results show that calculated γ_(100) values of these compounds correspond to other available theoretical and simulation results well. Moreover, γ values of AMOs on different surfaces determined have a size order of γ_(100) < γ_(110) < γ_(111).