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

CaMo(1-x)WxO4 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 CaO8, as well as MoO4 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.