Dissolution of impurities in sodium gadolinium molybdate NaGd(MoO4)2

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Abstract

Impurity defects simulation in sodium-gadolinium molybdate NaGd(MoO4)2 was carried out using a method of interatomic potentials. The dissolution energies of tri-, di- and monovalent impurities were estimated. The dependences of the dissolution energy on the ionic radius of the impurity were plotted. For heterovalent substitutions, the most energetically favorable mechanism for charge compensation has been found, both due to intrinsic crystal defects and according to the conjugate isomorphism scheme. The positions of the most probable localization of defects are determined. The effect of disordering of sodium and gadolinium ions at equivalent positions on positional differences in the energy of defects is estimated. A comparison of the solubility of impurities in NaGd(MoO4)2 and its isostructural CaMoO4 indicates that, although isovalent substitutions are energetically more favorable than heterovalent ones, the mechanism of conjugate isomorphism, which ensures electrical neutrality, can equalize these processes.

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About the authors

V. В. Dudnikova

Lomonosov Moscow State University

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

N. N. Eremin

Lomonosov Moscow State University

Email: VDudnikova@hotmail.com
Russian Federation, Moscow

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Supplementary files

Supplementary Files
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2. Fig. 1. Generated NGM supercell with disordered distribution of sodium and gadolinium over A-positions.

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3. Fig. 2. One of the variants of the arrangement of cations of the A-sublattice around an impurity ion.

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4. Fig. 3. Dependence of the dissolution energy of trivalent impurities in NGM on their ionic radius.

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5. Fig. 4. Dependence of the dissolution energy of divalent impurities in NGM on their ionic radius for different dissolution mechanisms: 1, 2, 3, 4, 5 – equations (10), (8), (12), (14), (6), respectively.

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