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Abstract <p>Zn<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(_{{1-x}}\)</EquationSource> <!--Cryst2560083Dudnikova-m1--> </InlineEquation>Mg<sub><i>x</i></sub>WO<sub>4</sub> solid solutions have been simulated by 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 magnesium fraction in the solid solution increases, the unit-cell volume, density, enthalpy, heat capacity, and entropy decrease, while the shear and bulk moduli increase. The dependences are close to linear. The mixing functions have been calculated. The enthalpy and volume of mixing are nonzero, which indicates that the solution is not ideal. It is shown that the Zn<InlineEquation ID="IEq2"> <EquationSource Format="TEX">\(_{{1-x}}\)</EquationSource> <!--Cryst2560083Dudnikova-m2--> </InlineEquation>Mg<sub><i>x</i></sub>WO<sub>4</sub> solution exists over the entire range of compositions.</p>

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Simulation of ZnWO4‒MgWO4 Solid Solutions by the Method of Interatomic Potentials

  • 期刊论文

  • 发表日期：

    2025年12月25日

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  • V. B. Dudnikova,
  • E. V. Zharikov,
  • N. N. Eremin

摘要

Abstract

Zn \(_{{1-x}}\) MgxWO4 solid solutions have been simulated by 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 magnesium fraction in the solid solution increases, the unit-cell volume, density, enthalpy, heat capacity, and entropy decrease, while the shear and bulk moduli increase. The dependences are close to linear. The mixing functions have been calculated. The enthalpy and volume of mixing are nonzero, which indicates that the solution is not ideal. It is shown that the Zn \(_{{1-x}}\) MgxWO4 solution exists over the entire range of compositions.