Ab initio molecular dynamics simulation of the superionic state in Pb0.78Sr0.19K0.03F1.97 solid solution: fluoride sublattice behaviour

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Abstract

The structural and transport characteristics of the behavior of the fluorine-ion sublattice in the solid solution Pb0.78Sr0.19K0.03F1.97 were studied using the method of non-empirical molecular dynamics. It is shown that the local diffusion of fluoride ions varies depending on the nature of the dopant atom, which is consistent with experimentally observed transport characteristics.

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About the authors

A. V. Petrov

St. Petersburg State University

Author for correspondence.
Email: a.petrov@spbu.ru
Russian Federation, St. Petersburg

Q. Ji

St. Petersburg State University

Email: a.petrov@spbu.ru
Russian Federation, St. Petersburg

I. V. Murin

St. Petersburg State University

Email: a.petrov@spbu.ru
Russian Federation, St. Petersburg

A. K. Ivanov-Schitz

Shubnikov Institute of Crystallography of Kurchatov Complex of Crystallography and Photonics of NRC “Kurchatov Institute”

Email: a.petrov@spbu.ru
Russian Federation, Moscow

References

  1. Gopinadh S.V., Phanendra P.V.R.L., John B., Mercy T.D. // Sustain. Mater. Technol. 2022. V. 32. P. e00436. https://doi.org/10.1016/j.susmat.2022.e00436
  2. Konishi H., Minato T., Abe T., Ogumi Z. // J. Electroanal. Chem. 2020. V. 871. P. 114103. https://doi.org/10.1016/j.jelechem.2020.114103
  3. Liu L., Yang L., Shao D. et al. // Ceram. Int. 2020. V. 46. P. 20521. https://doi.org/10.1016/j.ceramint.2020.05.161
  4. Liu G., Zhou Z., Fei F. et al. // Phys. B. Condens. Matter. 2015. V. 457. P. 132. https://doi.org/10.1016/j.physb.2014.10.004
  5. Feng X.X., Liu B., Long M. et al. // J. Phys. Chem. Lett. 2020. V. 11. P. 6266. https://doi.org/10.1021/acs.jpclett.0c01870
  6. Иванов-Шиц А.К., Мурин И.В. Ионика твердого тела. СПб: Изд-во СПбГУ, 2010. Т. 2. 1000 с.
  7. Ji Q., Melnikova N.A., Glumov O.V. et al. // Ceram. Int. 2023. V. 49. P. 16901. https://doi.org/10.1016/j.ceramint.2023.02.051
  8. Molaiyan P., Witter R. // J. Electroanal. Chem. 2019. V. 845. P. 154. https://doi.org/10.1016/j.jelechem.2019.04.063
  9. Nowroozi M.A., Mohammad I., Molaiyan P. et al. // J. Mater. Chem. A. 2021. V. 9. P. 5980. https://doi.org/10.1039/D0TA11656D
  10. Düvel A. // Dalt. Trans. 2019. V. 48. P. 859. https://doi.org/10.1039/C8DT03759K
  11. Rapaport D.C. The Art of Molecular Dynamics Simulation. Cambridge University Press, 2004. 549 p. https://doi.org/10.1017/CBO9780511816581
  12. Walker A.B., Dixon M., Gillan M.J. // J. Phys. C. 1982. V. 15. P. 4061. https://doi.org/10.1088/0022-3719/15/19/007
  13. Готлиб И.Ю., Мурин И.В., Пиотровская E.M., Бродская Е.Н. // Вестн. СПбГУ. 2000. Т. 4. С. 62.
  14. Zimmer F., Ballone P., Parrinello M., Maier J. // Solid State Ionics. 2000. V. 127. P. 277. https://doi.org/10.1016/S0167-2738(99)00267-2
  15. Grasselli F. // J. Chem. Phys. 2022. V. 156. P. 277. https://doi.org/10.1063/5.0087382
  16. Monteil A., Chaussedent S., Guichaoua D. // Mater. Chem. Phys. 2014. V. 146. P. 170. https://doi.org/10.1016/j.matchemphys.2014.03.016
  17. López J.D., García G., Correa H et al. // Data Br. 2020. V. 28. P. 104865. https://doi.org/10.1016/j.dib.2019.104865
  18. López J.D., Diosa J.E., García G. et al. // Heliyon. 2022. V. 8. P. E09026. https://doi.org/10.1016/j.heliyon.2022.e09026
  19. López J.D., Diosa J.E., Correa H. // Ionics (Kiel). 2019. V. 25. P. 5383. https://doi.org/10.1007/s11581-019-03073-7
  20. Silva M.A.P., Rino J.P., Monteil A. et al. // J. Chem. Phys. 2004. V. 121. P. 7413. https://doi.org/10.1063/1.1796252
  21. Chergui Y., Nehaoua N., Telghemti B. et al. // Eur. Phys. J. Appl. Phys. 2010. V. 51. P. 20502. https://doi.org/10.1051/epjap/2010096
  22. Silva M.A.P., Rino J.P., Monteil A. et al. // J. Chem. Phys. 2004. V. 121. P. 7413. https://doi.org/10.1063/1.1796252
  23. Petrov А.V., Ji Q., Murin I.V. // Russ. J. Gen. Chem. 2022. V. 92. P. 2877. https://doi.org/10.1134/S1070363222120404
  24. Netshisaulu T.T., Chadwick A.V., Ngoepe P.E., Catlow C.R.A. // J. Phys. Condens. Matter. 2005. V. 17. P. 6575. https://doi.org/10.1088/0953-8984/17/41/026
  25. Evarestov R.A., Murin I.V., Petrov A.V. // J. Phys. Condens. Matter. 1989. V. 1. P. 6603. https://doi.org/10.1088/0953-8984/1/37/008
  26. Evarestov R.A., Leko A.V., Murin I.V. et al. // Phys. Status Solidi. 1992. V. 170. P. 145. https://doi.org/10.1002/pssb.2221700117
  27. Chen J., Zhang Z., Guo Y., Robertson J. // J. Appl. Phys. 2022. V. 131. P. 145. https://doi.org/10.1063/5.0087914
  28. Hoat D.M., Rivas Silva J.F., Méndez Blas A. // Optik. 2019. V. 181. P. 1023. https://doi.org/10.1016/j.ijleo.2018.12.173
  29. Oka M., Kamisaka H., Fukumura T., Hasegawa T. // Comput. Mater. Sci. 2018. V. 154. P. 91. https://doi.org/10.1016/j.commatsci.2018.07.038
  30. Zhu Z., Deng Z., Chu I.-H. et al. // Comput. Mater. Syst. Des. Springer Int. Publ., 2018. P. 147. https://doi.org/10.1007/978-3-319-68280-8_7
  31. Mo Y. // ECS Meet. Abstr. 2019. V. MA2019-02. P. 97. https://doi.org/10.1149/MA2019-02/2/97
  32. Petrov A.V., Ivanov-Schitz A.K., Murin I.V. // Phys. Status Solidi. 2023. V. 220. P. 97. https://doi.org/10.1002/pssa.202200494
  33. He X., Zhu Y., Mo Y. // Nat. Commun. 2017. V. 8. P. 15893. https://doi.org/10.1038/ncomms15893
  34. Sun S., Xia D. // Solid State Ionics. 2008. V. 179. P. 2330. https://doi.org/10.1016/j.ssi.2008.09.028
  35. Zhu Z., Chu I.-H., Ong S.P. // Chem. Mater. 2017. V. 29. P. 2474. https://doi.org/10.1021/acs.chemmater.6b04049
  36. Wan T.H., Ciucci F. // ACS Appl. Energy Mater. 2021. V. 4. P. 7930. https://doi.org/10.1021/acsaem.1c01262
  37. Hernández-Haro N., Ortega-Castro J., Martynov Y.B. et al. // Chem. Phys. 2019. V. 516. P. 225. https://doi.org/10.1016/j.chemphys.2018.09.023
  38. Drużbicki K., Mikuli E., Kocot A. et al. // J. Phys. Chem. A. 2012. V. 116. P. 7809. https://doi.org/10.1021/jp301190z
  39. Bruska M.K., Czekaj I., Delley B. et al. // Phys. Chem. Chem. Phys. 2011. V. 13. P. 15947. https://doi.org/10.1039/c1cp20923j

Supplementary files

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2. Fig. 1. The arrangement of atoms in the simulated Pb25Sr6KF63 system at the beginning (a) and after the end (b) of the NEM calculations

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3. Fig. 2. Radial paired atomic distribution functions: F–F, Pb–Pb, Pb–F pairs in the Pb25Sr6KF63 (a) system. Vertical lines correspond to the situation of an ideal crystal with a fluorite structure; Pb–F (1) pairs in a β-PbF2 crystal, Pb–F (2) pairs, Sr–F (3), K–F (4) in the Pb25Sr6KF63 (b) system

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4. Fig. 3. Rms displacements of fluorine atoms localized in the first coordination sphere of metal atoms: Pb(1) in β-PbF2, Pb(2), Sr(3), K(4) in the PbF2–SrF2–KF system

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