Simulation of CaMoO4-NaGd(MoO4)2 solid solutions by the method of interatomic potentials is carried out. It is shown that solid solutions exist in the entire range of compositions and are close to ideal. Dependences on the composition of the lattice parameters and volume of the unit cell, density, bulk modulus, enthalpy, vibrational entropy and heat capacity are obtained. Temperature dependences of heat capacity and vibrational entropy are constructed. Analysis of the local structure and its changes depending on the composition of the Ca1-xNax/2Gdx/2MoO4 solid solution showed that in solid solution the interatomic distances of Gd-O are on average 2.62% less, and Na-O is 3.15% greater than the distances of Ca-O. In general, this leads to an increase in the lattice parameters and volume of the unit cell during the formation of Ca1-xNax/2Gdx/2MoO4 solid solutions compared to CaMoO4. Keywords: simulation, molybdates, the solid solutions, local structure.
Atomistic simulation of powellite crystals has been carried out. A system of parameters of interatomic potentials is proposed for the calculation of point defects in powellite. The formation energies of intrinsic defects and their clusters, which are spatially related combinations of defects, are estimated. The most favorable localization of interstitial calcium and oxygen ions was determined. The formation energies of the Frenkel and Schottky defects are calculated. It was shown that the most energetically preferred in stoichiometric powellite are the oxygen Frenkel defects. Defects arising from deviations from stoichiometry are considered. It is established that the clustering of defects allows to reduce the energy of their formation by 15-20%. Keywords: powellite, tungstates and molybdates, atomistic simulation, intrinsic defects.
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