- PII
- 10.31857/S0023476122600550-1
- DOI
- 10.31857/S0023476122600550
- Publication type
- Status
- Published
- Authors
- Volume/ Edition
- Volume 68 / Issue number 4
- Pages
- 536-545
- Abstract
- Cation-deficient Na2–3xGdxMoO4 solid solutions in the NaGd(MoO4)2–Gd2(MoO4)3 system have been simulated by the interatomic potentials method. The parameters and volume of unit cell, as well as density, bulk modulus, enthalpy, vibrational entropy, and heat capacity in dependence of the composition are determined. Temperature dependences of the heat capacity and vibrational entropy are plotted. The local structure of the solid solutions has been studied. It is shown that the vacancy–oxygen distances are on average 5.0% larger than the Na–O distances and 11.8% larger than the Gd–O distances. The sizes of these coordination polyhedra slightly increase with an increase in the gadolinium content, which is accompanied by an increase in the unit-cell size. The parameter c increases with a higher rate as compared to a, which is indicative of distortion of the unit cell and polyhedra.
- Keywords
- SODIUM–GADOLINIUM MOLYBDATES PROPERTIES AND LOCAL STRUCTURE
- Date of publication
- 15.09.2025
- Year of publication
- 2025
- Number of purchasers
- 0
- Views
- 12
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