Solid Solutions CaMo(1–x)WxO4: Simulation of Properties and Local Environment of Ions

Abstract

CaMo\(_{{(1-x)}}\)W_xO₄ solid solutions have been simulated using the interatomic potential method. The dependences of the unit-cell parameters and volume, density, bulk modulus, enthalpy, vibrational entropy, and heat capacity on the composition were determined, and temperature dependences of the heat capacity and vibrational entropy were plotted. The local structure of the solid solutions was investigated. The coordination polyhedra СаО₈, as well as МоО₄ and WO₄ tetrahedra, were found to change with variation in the solid solution concentration. It is shown that all polyhedra are additionally distorted in intermediate compositions, which may be a cause of the improvement of the spectral characteristics of mixed compositions.