Use of harrison's potential in mixed alkali halide crystals

Abstract

Abstract Harrison's overlap repulsive potential is used for evaluating the cohesive energies and bulk modulus of alkali halide mixed crystals. This potential replaces the old and widely used Born‐Mayer repulsive potential in ionic crystals. The Harrison repulsive potential is represented by a quantum mechanical analytical potential form derived from the tight binding theory. The calculations are performed for the mixed crystals of NaCl—NaBr, KCl—KBr, and KBr—KI for the entire range of composition. The results are found in good agreement with experimental data and are better than those predicted from the Born‐Mayer potential.