SIMULATION OF ZnWO4–MgWO4 SOLID SOLUTIONS BY THE METHOD OF INTERATOMIC POTENTIALS

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Abstract

The simulation of Zn1-x MgxWO4 solid solutions is accomplished using the method of empirical interatomic potentials. The dependences of the structure, elastic, and thermodynamic properties on the composition have been established. It is shown that as the fraction of magnesium in a solid solution increases, the volume, density, enthalpy, heat capacity, and entropy decrease, and the shear and bulk moduli increase. The dependencies are close to linear. The mixing functions are calculated. The enthalpy and volume of mixing are different from zero, which indicates that the solution is not ideal. It is shown that the Zn1-x MgxWO4 solution exists in the entire range of compositions.

About the authors

V. B Dudnikova

Lomonosov Moscow State University

Email: VDudnikova@hotmail.com
Moscow, Russia

E. V Zharikov

Prokhorov General Physics Institute of the Russian Academy of Sciences

Moscow, Russia

N. N Eremin

Lomonosov Moscow State University; Institute of Geology of Ore Deposits, Petrography, Mineralogy and Geochemistry RAS

Moscow, Russia

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