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

Cover Page

Cite item

Full Text

Open Access Open Access
Restricted Access Access granted
Restricted Access Subscription Access

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.

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

References

  1. Майер А.А., Πровоторов М.В., Балашов В.А. // Успехи химии. 1973. Т. 42. С. 1788.
  2. Трунов В.К., Ефремов В.А., Великодный Ю.А. Кристаллохимия и свойства двойных молибдатов и вольфраматов. Л.: Наука, 1986. 173 с.
  3. Schmidt M., Heck S., Bosbach D. et al. // Dalton Trans. 2013. V. 42. P. 8387. https://doi.org/10.1039/c3dt50146a
  4. Wang P., Zhang Z., Su W. et al. // Ceram. Int. 2019. V. 45. P. 21735. https://doi.org/10.1016/j.ceramint.2019.07.174
  5. Huang J., Huang J., Lin Y. et al. // J. Lumin. 2017. V. 187. P. 235. https://doi.org/10.1016/j.jlumin.2016.11.078
  6. Guo W., Chen Y., Lin Y. et al. // J. Phys. Appl. Phys. 2008. V. 41. Р. 115409. https://doi.org/10.1088/0022-3727/41/11/115409
  7. Wu L., Chen Z., Wu Y. et al. // Cryst. Res. Technol. 2016. V. 51 (2). P. 137. https://doi.org/10.1002/crat.201500228
  8. Wang Z., Li X., Wang G. et al. // Opt. Mater. 2008. V. 30. P. 1873. https://doi.org/10.1016/j.optmat.2007.12.012
  9. Ren H., Li H., Zou Y. et al. // J. Lumin. 2022. V. 249. Р. 119034. https://doi.org/10.1016/j.jlumin.2022.119034
  10. Wang X., Chen Z., Pan S. et al. // J. Lumin. 2022. V. 252. Р. 119367. https://doi.org/10.1016/j.jlumin.2022.119367
  11. Li L., Dong D., Zhang J. et al. // Mater. Let. 2014. V. 131. P. 298. https://doi.org/10.1016/j.matlet.2014.05.205
  12. Wang H., Zhou X., Yan J. et al. // J. Lumin. 2018. V. 195. P. 170. https://doi.org/10.1016/j.jlumin.2017.10.052
  13. Vishwakarma P.K., Rai S.B., Bahadur A. // Mater. Res. Bull. 2021. V. 133. Р. 111041. https://doi.org/10.1016/j.materresbull.2020.111041
  14. Mo F., Zhou L., Pang Q. et al. // Ceram. Int. 2012. V. 38. P. 6289. http://dx.doi.org/10.1016/j.ceramint.2012.04.084
  15. Yu X., Jiang Y., Li X. et al. // CrystEngComm. 2022. V. 24. P. 805. https://doi.org/10.1039/D1CE01434J
  16. Du P., Luo L., Park H.K. et al. // Chem. Eng. J. 2016. V. 306. P. 840. https://doi.org/10.1016/j.cej.2016.08.007
  17. Gao Z., Tian B., Liu M. et al. // J. Non-Cryst. Solids. 2023. V. 603. P. 122114. https://doi.org/10.1016/j.jnoncrysol.2022.122114
  18. Yan T., Li Z., Chen S. et al. // Ceram. Int. 2023. V. 49. P. 33681. https://doi.org/10.1016/j.ceramint.2023.08.055
  19. Li A., Xu D., Tang Y. et al. // J. Lumin. 2021. V. 239. Р. 118356. https://doi.org/10.1016/j.jlumin.2021.118356
  20. Zhang L., Meng Q., Sun W. et al. // Ceram. Int. 2021. V. 47. P. 670. https://doi.org/10.1016/j.ceramint.2020.08.175
  21. Wang L., Liu S.Y., Song W.B. et al. // Acta Phys. Pol. A. 2023. V. 144. № 2. P. 87. https://doi.org/10.12693/APhysPolA.144.87
  22. Li A., Li Z., Pan L. et al. // J. Alloys Compd. 2022. V. 904. Р. 164087. https://doi.org/10.1016/j.jallcom.2022.164087
  23. Gale J.D. // Z. Kristallogr. 2005. V. 220. P. 552. https://doi.org/10.1524/zkri.220.5.552.65070
  24. Дудникова В.Б., Антонов Д.И., Жариков Е.В. и др. // ФТТ. 2022. Т. 64. Вып. 10. С. 1452. https://doi.org/10.21883/FTT.2022.10.53089.354
  25. Bush T.S., Gale J.D., Catlow C.R.A. et al. // Mater. Chem. 1994. V. 4. P. 831. https://doi.org/10.1039/JM9940400831
  26. Дудникова В.Б., Еремин Н.Н. // Кристаллография. 2023. Т. 68. № 1. С. 11. https://doi.org/10.31857/S002347612301006X
  27. Дудникова В.Б., Еремин Н.Н. // Журн. структур. химии 2023. Т. 64. № 9. С. 17248. https://doi.org/10.26902/JSC_id117248
  28. Kröger F.A., Vink H.J. // Solid State Phys. 1956. V. 3 P. 307. https://doi.org/10.1016/S0081-1947(08)60135-6
  29. Урусов В.С., Еремин Н.Н. Атомистическое компьютерное моделирование структуры и свойств неорганических кристаллов и минералов, их дефектов и твердых растворов. M.: ГЕОС, 2012. 428 с.
  30. Mott N.F., Littleton M.J. // Trans. Faraday Soc. 1938. V. 34. P. 485. https://doi.org/10.1039/TF9383400485
  31. Dudnikova V.B., Zharikov E.V., Eremin N.N. // Mater. Today Commun. 2020. V. 23. Р. 101180. https://doi.org/10.1016/j.mtcomm.2020.101180
  32. Дудникова В.Б., Жариков Е.В., Еремин Н.Н. // ФТТ. 2019. Т. 61. Вып. 4. С. 678. https://doi.org/10.21883/FTT.2019.04.47412.311
  33. Shannon R.D. // Acta Cryst. A. 1976. V. 32. P. 751.

Copyright (c) 2024 Russian Academy of Sciences

This website uses cookies

You consent to our cookies if you continue to use our website.

About Cookies