Atomistic simulation of paratellurite α-teo2 crystal: i. Defects and ionic transport

Мұқаба

Дәйексөз келтіру

Толық мәтін

Ашық рұқсат Ашық рұқсат
Рұқсат жабық Рұқсат берілді
Рұқсат жабық Тек жазылушылар үшін

Аннотация

The structure and defects of α-TeO2 paratellurite crystals have been studied using computer modeling. It has been shown that in α-TeO2 the preferred point defects are oxygen vacancies and interstitial oxygen ions. Oxygen vacancies can be either isolated or form complex clusters. It is energetically most favorable for interstitial oxygen ions to be located in channels that penetrate the paratellurite structure along the c-axis. The origin of possible oxygen–ion transport in α-TeO2 is discussed.

Толық мәтін

Рұқсат жабық

Авторлар туралы

A. Ivanov-Schitz

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

Хат алмасуға жауапты Автор.
Email: alexey.k.ivanov@gmail.com
Ресей, Moscow

Әдебиет тізімі

  1. Кондратюк И.П., Мурадян Л.А., Писаревский Ю.В. и др. // Кристаллография. 1987. Т. 32. С. 609.
  2. Thomas P.A. // J. Phys. C. 1988. V. 21. P. 4611. http://stacks.iop.org/0022-3719/21/i=25/a=009
  3. Дудка А.П., Головина Т.Г., Константинова А.Ф. // Кристаллография. 2019. Т. 64. С. 930. https://doi.org/10.1134/S0023476119060043
  4. Ceriotti M., Pietrucci F., Bernasconi M. // Phys. Rev. B. 2006. V. 73. P. 104304. https://doi.org/10.1103/PhysRevB.73.104304
  5. Champarnaud-Mesjard J.C., Blanchandin S., Thomas P. et al. // J. Phys. Chem. Solids. 2000. V. 61. P. 1499. https://doi.org/10.1016/S0022-3697(00)00012-3
  6. Малютин С.А., Саплавская К.К., Карапетьянц М.Х. // Журн. неорган. химии. 1971. Т. 16. С. 781.
  7. Deringer V.L., Stoffel R.P., Dronskowski R. // Cryst. Growth Des. 2014. V. 14. P. 871. http://doi.org/10.1021/cg401822g
  8. Uchida N., Ohmachi Y. // J. Appl. Phys. 1969. V. 40. P. 4692. https://doi.org/10.1063/1.1657275
  9. Arlt G., Schweppe H. // Solid State Commun. 1968. V. 6. P. 783. https://
  10. Gupta N., Voloshinov V. // Opt. Lett. 2005. V. 30. P. 985. https://doi.org/10.1364/OL.30.000985
  11. Wang P., Zhang Z. // Appl. Opt. 2017. V. 56. P. 1647. https://doi.org/10.1364/AO.56.001647
  12. El-Mallawany R.A.H. Tellurite Glasses Handbook: Physical Properties and Data; CRC Press: Boca Raton, FL, 2002.
  13. Li Y., Fan W., Sun H. et al. // J. Appl. Phys. 2010. V. 107. P. 093506. https://doi.org/10.1063/1.3406135
  14. Liu Z., Yamazaki T., Shen Y. et al. // Appl. Phys. Lett. 2007. V. 90. P. 173119. https://doi.org/10.1063/1.2732818
  15. Ковальчук М.В., Благов А.Е., Куликов А.Г. и др. // Кристаллография. 2014. Т. 59. С. 950.
  16. Куликов А.Г. // Образование приповерхностных структур в кристаллах парателлурита и тетрабората лития при миграции носителей заряда во внешнем электрическом поле. Дис. … канд. физ.-мат. наук. Москва. 2019.
  17. Dick B.G., Overhauser A.W. // Phys. Rev. 1958. V. 112. P. 90.
  18. Torzuoli L., Bouzid A., Thomas P., Masson O. // Mater. Res. Express. 2020. V. 7. P. 015202. https://doi.org/10.1088/2053-1591/ab6128
  19. Mayo S.L., Olafson B.D., Goddard W.A. // J. Phys. Chem. 1990. V. 94. P. 8897. http://dx.doi.org/10.1021/j100389a010
  20. Gulenko A., Masson O., Berghout A. et al. // Phys. Chem. Chem. Phys. 2014. V. 16. P. 14150. https://doi.org/10.1039/c4cp01273a
  21. Achouri M.M., Ziani N., Bouamrane R., Abderrahmane A. // Indian J. Phys. 2018. V. 92. P. 1373. https://doi.org/10.1007/s12648-018-1232-2
  22. Gale J.D., Rohl A.L. // Mol. Simul. 2003. V. 29. P. 291. http://dx.doi.org/10.1080/ 0892702031000104887
  23. Mott N.F., Littleton M.J. // Trans. Faraday Soc. 1932. V. 34. P. 485.
  24. Smith W., Todorov I.T., Leslie M. // Z. Kristallogr. 2005. B. 220. S. 563. https://doi.org/10.1524/zkri.220.5.563.65076
  25. Silvestrova I.M., Pisarevskii Y.V, Senycshenkov P.A. et al. // Phys. Status Solidi. А. 1987. V. 101. P. 437. https://doi.org/10.1002/pssa.2211010215
  26. Ledbetter H., Leisure R.G., Migliori A. et al. // J. Appl. Phys. 2004. V. 96. P. 6201. https://doi.org/10.1063/1.1805717
  27. Ohmachi Y., Uchida N. // J. Appl. Phys. 1970. V. 41. P. 2307. https://doi.org/10.1063/1.1659223
  28. Jain H., Nowick A.S. // Phys. Status Solidi. А. 1981. V. 67. P. 701. https://doi.org/10.1002/pssa.2210670242
  29. Mezaki R., Margrave J.L. // J. Phys. Chem. 1962. V. 62. P. 66. https://doi.org/10.1021/j100815a037
  30. Pashinkin A.S., Rabinovich I.B., Sheiman M.S. et al. // J. Chem. Thermodynamics. 1985. V. 17. P. 43. https://doi.org/10.1016/0021-9614(85)90030-8
  31. Wegener J., Kanert О., Küchler R. et al. // Z. Naturforsch. А. 1994. B. 49. S. 1151. https://doi.org/10.1515/zna-1994-1208
  32. Wegener J., Kanert O., Küchler R. et al. // Rad. Eff. Defects Solids. 1995. V. 114. P. 277.
  33. Hartmann E., Kovács L. // Phys. Status Solidi. А. 1982. V. 74. P. 59. https://doi.org/10.1002/pssa.2210740105

Қосымша файлдар

Қосымша файлдар
Әрекет
1. JATS XML
Жүктеу
2. Fig. 1. Crystal structure of α-TeO2: in the (bc) plane (a), in the (ab) plane (b). O1…O4, Te1…Te4 are the atomic numbers, d1, d2 are the Te–O bonds. In Fig. (b), the letter A marks the “square” through channels that penetrate the structure along the c axis.

Жүктеу (101KB)
Метадеректер
3. Fig. 2. RPCF of ideal α-TeO2 at a temperature of 300 K, the numbers on the curves indicate the maxima of the corresponding RPCF peaks for the first and second coordination spheres (a); 1 – calculation at 900 K, 2 – calculation at 1200 K (b).

Жүктеу (133KB)
Метадеректер
4. Fig. 3. RPCF of paratellurite at 300 K for an ideal crystal (1) and a sample with 15 oxygen vacancies (2).

Жүктеу (88KB)
Метадеректер
5. Fig. 4. RPCF of defective paratellurite with five interstitial oxygen atoms in type A channels at temperatures of 300 (1) and 1100 K (2).

Жүктеу (86KB)
Метадеректер
6. Fig. 5. Lattice parameters of TeO2 with different degrees of defectiveness in the temperature range of 1100–1500 K: 1 – stoichiometric composition, 2 – five oxygen vacancies, 3 – 10 interstitial oxygen atoms, 4 – 15 oxygen vacancies.

Жүктеу (92KB)
Метадеректер
7. Fig. 6. Temperature dependences of oxygen diffusion coefficients for TeO2 with different degrees of defectiveness: 1 – five oxygen vacancies, 2 – 15 oxygen vacancies, 3 – five interstitial oxygen ions, 4 – 10 interstitial oxygen ions, 5 – five tellurium vacancies. The numbers near the straight lines are the diffusion activation energies.

Жүктеу (80KB)
Метадеректер

© Russian Academy of Sciences, 2024