Surface energies of several ceramics with NaCl structure

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 Bl or NaCl structure gamma(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 gamma(100) values of these compounds correspond to other available theoretical and simulation results well. Moreover, gamma values of AMOs on different surfaces determined have a size order of gamma(100) < gamma(110) < gamma(111). (c) 2005 Elsevier B.V. All rights reserved.