Abstract
AbstractAn analysis of crystal binding and structural phase transition is presented using an analytical potential form for the overlap repulsive energy derived by Harrison from quantum mechanical considerations. The potential model is applied to calculate the cohesive energies, bulk modulus, and its pressure derivative for fifteen alkaline‐earth chalcogenides and fourteen alkali chalcogenides. Calculated values of bulk modulus are found to exhibit empirical correlationship with unit cell volume. The problem of relative stability and structural phase transition is also investigated for alkaline‐earth chalcogenides. Values of transition pressure are obtained and found to present good agreement with experimental data.
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