Simulation of ZnWO4 sanmartinite by the method of interatomic potentials

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Abstract

The structure and properties of ZnWO4 have been simulated using the method of empirical interatomic potentials. The system of consistent interatomic potentials has been developed, which makes it possible to describe the structure, elastic and thermodynamic properties of zinc tungstate and provide the simulation of more complex composite media involving this component.

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About the authors

V. B. Dudnikova

Lomonosov Moscow State University

Author for correspondence.
Email: VDudnikova@hotmail.com
Russian Federation, Moscow

E. V. Zharikov

Prokhorov General Physics Institute of the Russian Academy of Sciences

Email: VDudnikova@hotmail.com
Russian Federation, Moscow

N. N. Eremin

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

Email: VDudnikova@hotmail.com
Russian Federation, Moscow; Moscow

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Supplementary files

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2. Fig. 1. Structure of zinc tungstate ZnWO4, projection onto the plane: a – ab, b – ac.

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3. Fig. 2. Temperature dependence of the heat capacity of ZnWO4: Cv – present work, Cp – [50–52], [16] (dashed line).

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4. Fig. 3. Temperature dependence of the entropy of ZnWO4: 1 – [50], 2 – this work.

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