The surface energies, surface tensions and surface structure of the alkali halide crystals

Abstract Calculations have been made on the (100) and (110) surfaces of the alkali halides using recently derived empirical potentials. The ionic positions were relaxed and the surface energies and surface tensions obtained are compared with previous calculations and the available experimental data. Two different short-range potentials were used with each surface studied, enabling a comparison to be made. The sensitivity of the results to the potential is examined. The problems associated with the charged (111) surfaces are discussed and observed trends in surface energy and tension are described in terms of the surface structure. The calculated surface structure gives the characteristic opposite displacements of cations and anions and is considered in detail for both the (100) and (110) faces of the lithium halides.