Abstract:
Crystals of sodium–gadolinium molybdates of two compositions: stoichiometric (Na1/2Gd1/2MoO4) and cation-deficient (Na2/7Gd4/7MoO4) composition in which 1/7 of the corresponding cation positions are not occupied are simulated by the method of interatomic potentials. For cation-deficient crystals, two kinds of cation position distribution are considered: the statistical distribution of sodium, gadolinium, and unoccupied cation positions in the I41/a structure and their partial ordering in the I space group. As a result of the simulation, structural characteristics of sodium–gadolinium molybdates agreeing well with the known experimental data are obtained. In addition, a number of important elastic and thermodynamic properties of these compounds are predicted. The results obtained in the partial-occupancy approximation and by constructing a 7 × 2 × 2 supercell are compared. The local structure of sodium–gadolinium molybdates are analyzed in detail. The influence of the deviation from the stoichiometry as well as cation ordering on the properties of these crystals is discussed.
Citation:
V. B. Dudnikova, E. V. Zharikov, “Atomistic simulation of sodium–gadolinium molybdate of stoichiometric (Na1/2Gd1/2MoO4) and cation-deficient (Na2/7Gd4/7MoO4) compositions”, Fizika Tverdogo Tela, 59:5 (2017), 847–858; Phys. Solid State, 59:5 (2017), 866–877
\Bibitem{DudZha17}
\by V.~B.~Dudnikova, E.~V.~Zharikov
\paper Atomistic simulation of sodium–gadolinium molybdate of stoichiometric (Na$_{1/2}$Gd$_{1/2}$MoO$_{4}$) and cation-deficient (Na$_{2/7}$Gd$_{4/7}$MoO$_{4}$) compositions
\jour Fizika Tverdogo Tela
\yr 2017
\vol 59
\issue 5
\pages 847--858
\mathnet{http://mi.mathnet.ru/ftt9571}
\crossref{https://doi.org/10.21883/FTT.2017.05.44370.359}
\elib{https://elibrary.ru/item.asp?id=29405079}
\transl
\jour Phys. Solid State
\yr 2017
\vol 59
\issue 5
\pages 866--877
\crossref{https://doi.org/10.1134/S1063783417050110}
Linking options:
https://www.mathnet.ru/eng/ftt9571
https://www.mathnet.ru/eng/ftt/v59/i5/p847
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V. B. Dudnikova, D. I. Antonov, E. V. Zharikov, N. N. Eremin, “Cation-Deficient Sodium–Gadolinium Molybdates of Variable Composition. Simulation of the Properties and Local Structure”, Crystallogr. Rep., 68:4 (2023), 537
Evgeny V. Zharikov, Valentina B. Dudnikova, Nina G. Zinovieva, Kirill A. Subbotin, Denis A. Lis, Anatoly I. Titov, “The cationic and oxygen nonstoichiometry of sodium-gadolinium molybdates”, Journal of Alloys and Compounds, 896 (2022), 163083
Shuai Wang, Mahdad Mohammadi, Imants Dirba, Kathrin Hofmann, Barbara Albert, Lambert Alff, Philipp Komissinskiy, Leopoldo Molina-Luna, “Molecular dynamics simulation of crystal structure and heat capacity in perovskite-type molybdates SrMoO3 and BaMoO3”, Computational Materials Science, 197 (2021), 110609
Evgeny V. Zharikov, Kirill A. Subbotin, Anatoly I. Titov, Denis A. Lis, Valery V. Voronov, Valery G. Senin, Valentina B. Dudnikova, “Growth and the Actual Compositions of Cation‐Deficient Sodium‐Gadolinium Molybdate Single Crystals”, Crystal Research and Technology, 55:6 (2020)
K. A. Subbotin, A. I. Titov, D. A. Lis, V. G. Senin, V. B. Dudnikova, E. V. Zharikov, “Growth, Compositions, and Mechanical Characteristics of Sodium–Gadolinium Molybdate Single Crystals”, Crystallogr. Rep., 65:2 (2020), 182
V.B. Dudnikova, E.V. Zharikov, N.N. Eremin, “Local structure of molybdates solid solutions containing europium by results of atomistic simulation”, Materials Today Communications, 23 (2020), 101180
Evgeny V. Zharikov, Kirill A. Subbotin, Victoria V. Sanina, Valerii V. Voronov, Denis A. Lis, “Effect of melt non-stoichiometry on chromium entry into Cr:Mg2SiO4 crystals”, Journal of Crystal Growth, 523 (2019), 125153
V. B. Dudnikova, E. V. Zharikov, N. N. Eremin, “Simulation of the NaGd(MoO4)2–NaEu(MoO4)2 and Na2Gd4(MoO4)7–Na2Eu4(MoO4)7 solid solutions by the interatomic potential method”, Phys. Solid State, 61:4 (2019), 555–564
V. B. Dudnikova, E. V. Zharikov, “Simulation of Simple and Complex Gadolinium Molybdates by the Interatomic Potential Method”, Crystallogr. Rep., 63:2 (2018), 166
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