Solid solutions CaMo(1−x)WxO4: simulation properties and local environment of ions

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Abstract

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.

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About the authors

V. B. Dudnikova

Lomonosov Moscow State University

Author for correspondence.
Email: VDudnikova@hotmail.com
Russian Federation, Moscow, 119991

N. N. Eremin

Lomonosov Moscow State University

Email: VDudnikova@hotmail.com
Russian Federation, Moscow, 119991

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2. Fig. 1. Dependences on the composition of the solid solution: a, b – unit cell parameters; c – density (r) and volume (V); d – bulk modulus (K) and enthalpy (H); d – vibrational (Svib) and configurational (Sc) entropy; e – heat capacity at constant volume (CV).

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3. Fig. 2. Temperature dependences of heat capacity (a) and vibrational entropy (b) for solid solutions CaMo(1–x)WxO4 in comparison with literature data for CaMoO4 and CaWO4.

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4. Fig. 3. Histograms of the frequency distribution of interatomic Ca–O distances in CaMo(1–x)WxO4 solid solutions at x = 0.125 (a), 0.5 (b) and 0.938 (c). Dependences of the average distances in A-polyhedra (R) and the dispersion of distances (DR) on the composition of the solid solution (d).

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5. Fig. 4. Histograms of the frequency distribution of interatomic W–O distances of CaMo(1–x)WxO4 solid solutions at x = 0.125 (a), 0.5 (b) and 0.938 (c). Dependences of the average distances in WO4 tetrahedra (R) and the dispersion of distances (DR) on the composition of the solid solution (d).

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6. Fig. 5. Change in the average B–O distances and the dispersion of distances in the first (R1, DR1) (a) and second (R2, DR2) (b) coordination sphere.

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