Solid solutions CaMo<sub>(1−x)</sub>W<sub>x</sub>O<sub>4</sub>: simulation properties and local environment of ions

The simulation of CaMo(1–x)WxO4 solid solutions was carried out 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. The temperature dependences of the heat capacity and vibrational entropy were also plotted. The local structure of solid solutions has been studied. Changes in the coordination polyhedra of CaO8 and the tetrahedra of MoO4 and WO4 with varying concentrations of the solid solution were established. It was shown that in intermediate compositions there is additional distortion of all polyhedra, which may be the reason for the improvement in the spectral characteristics of mixed compositions.