Lattice potentials as an instrument in crystal chemistry. V. Applications to crystal interfaces 1

Abstract

Abstract We present here the first investigation of coulomb lattice potentials within and between two epitactically contacted crystals as a new application of lattice potential calculations. The necessary formulas are derived from the Parry-Heyes formulas for the calculation of lattice potentials in crystal surfaces. A program has been developed for the calculation of potentials at atom positions and at interstitial sites in bicrystals, where the distance and the orientation of the two crystal parts can be varied. These potentials, which we call “xeno-potentials”, are used to define the Madelung Part of Contact Energy (MAPCE) as a new parameter to characterize the stability and the reactivity of surfaces and interfaces of ionic crystals.