STATE DIAGRAM OF THE ZrO 2 –SiO 2 –Al 2 O 3  SYSTEM WITH VISUALIZATION BY COMPUTER 3D-MODEL AND CALCULATION USING THE NUCLEA DATABASE

V. P. Vorob’eva; Воробьева В. П.; А. E. Zelenaya; Зеленая А. Э.; V. I. Lutsyk; Луцык В. И.; V. A. Vorozhtcov; Ворожцов В. А.; V. I. Almjashev; Альмяшев В. И.; V. L. Stolyarova; Столярова В. Л.

doi:10.31857/S2686953522600507

STATE DIAGRAM OF THE ZrO₂–SiO₂–Al₂O₃ SYSTEM WITH VISUALIZATION BY COMPUTER 3D-MODEL AND CALCULATION USING THE NUCLEA DATABASE

Authors: Vorob’eva V.P.¹, Zelenaya А.E.¹, Lutsyk V.I.¹, Vorozhtcov V.A.²^,3, Almjashev V.I.²^,4^,5, Stolyarova V.L.²^,3
Affiliations:
1. Institute of Physical Materials Science of the Siberian Branch of the Russian Academy of Sciences
2. Institute of Silicate Chemistry of the Russian Academy of Sciences
3. Saint Petersburg State University
4. Alexandrov Research Institute of Technology
5. Ulyanov (Lenin) Saint Petersburg Electrotechnical University “LETI”
Issue: Vol 511, No 1 (2023)
Pages: 77-87
Section: PHYSICAL CHEMISTRY
URL: https://rjmseer.com/2686-9535/article/view/651970
DOI: https://doi.org/10.31857/S2686953522600507
EDN: https://elibrary.ru/OUPRVA
ID: 651970

Cite item

Full Text

Open Access
Restricted Access

Access granted
Restricted Access

Subscription or Fee Access

Abstract

The three-dimensional (3D) computer model of the isobaric phase diagram of the ZrO₂–SiO₂–Al₂O₃ system with formation of the ZrSiO₄ and Al₆Si₂O₁₃ compounds is presented. The development of its geometric structure was carried out through the sequential construction of the phase reaction scheme, including all polymorphic transitions in the sub-solidus and the rearrangement of the interaction of binary compounds as well as zirconium and aluminum oxides, its transformation into the scheme of uni- and invariant states in the tabular and graphical (3D) forms, the construction of the prototype, and its transformation into a spatial model of the phase diagram of the real ZrO₂–SiO₂–Al₂O₃ system. Features of the isothermal sections and isopleths of the phase diagram of the considered system calculated using the thermodynamic NUCLEA database are discussed in the comparison with the 3D model sections.

Keywords

phase diagram, computer simulation, zirconium oxide, silicon oxide, aluminium oxide

References

Claussen N., Jahn J. // J. Am. Ceram. Soc. 1980. V. 63. № 3–4. P. 228–229. https://doi.org/10.1111/j.1151-2916.1980.tb10700.x
Garvie R.C., Goss M.F., Marshall S., Urbani C. // Mater. Sci. Forum. 1988. V. 34–36. P. 681–688. https://doi.org/10.4028/www.scientific.net/msf.34-36.681
Frank M., Schweiger M., Rheinberger V., Höland W. // Glas. Ber. Glass Sci. Technol. 1998. V. 71. P. 345–348.
Höland W., Schweiger M., Frank M., Rheinberger V. // J. Biomed. Mater. Res. 2000. V. 53. № 4. P. 297–303. https://doi.org/10.1002/1097-4636(2000)53:4<297::AID-JBM3>3.0.CO;2-G
Gregory A.G., Veasey T.J. // J. Mater. Sci. 1971. V. 6. № 10. P. 1312–1321. https://doi.org/10.1007/BF00552045
Sales M., Alarcon J. // J. Mater. Sci. 1995. V. 30. № 9. P. 2341–2347. https://doi.org/10.1007/BF01184584
McCoy M.A., Heuer A.H. // J. Am. Ceram. Soc. 1988. V. 71. № 8. P. 673–677. https://doi.org/10.1111/j.1151-2916.1988.tb06387.x
Awano M., Takagi H., Kuwahara Y. // J. Am. Ceram. Soc. 1992. V. 75. № 9. P. 2535–2540. https://doi.org/10.1111/j.1151-2916.1992.tb05608.x
Белов Г.В., Аристова Н.М. // Математическое моделирование. 2017. Т. 29. № 6. С. 135‒142. http://mi.mathnet.ru/rus/mm/v29/i6/p135
Ohnuma I., Ishida K. // Tecnol. Metal. Mater. Min. 2016. V. 13. № 1. P. 46‒63. https://doi.org/10.4322/2176-1523.1085
Bakardjieva S., Barrachin M., Bechta S., Bezdicka P., Bottomley D., Brissonneau L., Cheynet B., Dugne O., Fischer E., Fischer M., Gusarov V., Journeau C., Khabensky V., Kiselova M., Manara D., Piluso P., Sheindlin M., Tyrpekl V., Wiss T. // Ann. Nucl. Energ. 2014. V. 74. P. 110‒124. https://doi.org/10.1016/j.anucene.2014.06.023
Kitagaki T., Yano K., Ogino H., Washiya T. // J. Nucl. Mater. 2017. V. 486. P. 206‒215. https://doi.org/10.1016/j.jnucmat.2017.01.032
Björkvall J., Stolyarova V.L. // Rapid Commun. Mass Spectrom. 2001. V. 15. № 10. P. 836‒842. https://doi.org/10.1002/rcm.251
Bakardjieva S., Barrachin M., Bechta S., Bottomley D., Brissoneau L., Cheynet B., Fischer E., Journeau C., Kiselova M., Mezentseva L., Piluso P., Wiss T. // Progr. Nucl. Energ. 2010. V. 52. № 1. P. 84‒96. https://doi.org/10.1016/j.pnucene.2009.09.014
Kwon S.Y. Thermodynamic optimization of ZrO2-containing systems in the CaO–MgO–SiO2–Al2O3–ZrO2 system. Dissertation for the degree of Master of Engineering. Montreal, 2015. 113 p.
Lutsyk V.I., Vorob’eva V.P. // J. Therm. Anal. Calorim. 2010. V. 101. № 1. P. 25‒31. https://doi.org/10.1007/s10973-010-0855-0
Lutsyk V.I., Vorob’eva V.P. // Russ. J. Inorg. Chem. 2016. V. 61. № 2. P. 188‒207. https://doi.org/10.1134/S0036023616020121
Vorob'eva V.P., Zelenaya A.E., Lutsyk V.I., Sineva S.I., Starykh R.V., Novozhilova O.S. // J. Phase Equil. Diffus. 2021. V. 42. № 2. P. 175‒193. https://doi.org/10.1007/s11669-021-00863-3
Lutsyk I.V., Zelenaya A.E., Zyryanov A.M. // Materials, Methods & Technologies. International Scientific Publications. 2008. V. 2. № 1. P. 176‒184.
Lutsyk V.I., Vorob’eva V.P. // Russ. J. Phys. Chem. 2015. V. 89. № 10. P. 1715‒1722. https://doi.org/10.1134/S0036024415100192
Lutsyk V.I., Vorob’eva V.P., Shodorova S.Ya. // Russ. J. Inorg. Chem. 2016. V. 61. № 7. P. 858‒866. https://doi.org/10.1134/S0036023616070123
Vorob'eva V.P., Zelenaya A.E., Lutsyk V.I. // Russ. J. Inorg. Chem. 2021. V. 66. № 6. P. 894‒901. https://doi.org/10.1134/S003602362106022X
Vorob’eva V.P., Zelenaya A.E., Lutsyk V.I., Almjashev V.I., Vorozhtcov V.A., Stolyarova V.L. // Glass Phys. Chem. 2021. V. 47. № 6. P. 616‒621. https://doi.org/10.1134/S1087659621060328
Butterman W.C., Foster W.R. // Am. Mineral. 1967. V. 52. № 5–6. P. 880‒885. https://pubs.geoscienceworld.org/msa/ammin/article-abstract/52/5-6/880/542223/Zircon-Stability-and-the-Zr02-Si02-Phase-Diagram
Lakiza S.M., Lopato L.M. // J. Amer. Ceram. Soc. 1997. V. 80. № 4. P. 893‒902. https://doi.org/10.1111/j.1151-2916.1997.tb02919.x
Lakiza S., Fabrichnaya O., Wang Ch., Zinkevich M., Aldinger F. // J. Eur. Ceram. Soc. 2006. V. 26. № 3. P. 233‒246. https://doi.org/10.1016/j.jeurceramsoc.2004.11.011
Toropov N.A., Galakhov F.Ya. // Bull. Acad. Sci. USSR, Div. Chem. Sci. 1958. V. 7. № 1. P. 5‒9. https://doi.org/10.1007/BF01170853
Aramaki S., Roy R. // J. Am. Ceram. Soc. 1962. V. 45. № 5. P. 229‒242. https://doi.org/10.1111/j.1151-2916.1962.tb11133.x
de Noirfontaine M.-N., Tusseau-Nenez S., Girod-Labianca C., Pontikis V. // J. Mater. Sci. 2012. V. 47. № 3. P. 1471‒1479. https://doi.org/10.1007/s10853-011-5932-7
Яроцкая Е.Г., Федоров П.П. // Конденсированные среды и межфазные границы. 2018. Т. 20. № 4. С. 537–544. https://doi.org/10.17308/kcmf.2018.20/626
Lambotte G., Chartrand P. // J. Amer. Ceram. Soc. 2011. V. 94. № 11. P. 4000–4008. https://doi.org/10.1111/j.1551-2916.2011.04656.x
Igami Y., Ohi S., Miyake A. // J. Amer. Ceram. Soc. 2017. V. 100. № 10. P. 4928–4937. https://doi.org/10.1111/jace.15020
McMurdie H.F., Hall F.P. // J. Am. Ceram. Soc. 1949. V. 32. № s1. P. 154‒164. https://doi.org/10.1111/j.1151-2916.1949.tb19765.x
Toropov N.A., Galakhov F.Ya. // Bull. Acad. Sci. USSR, Div. Chem. Sci. 1956. V. 5. № 2. P. 153‒156. https://doi.org/10.1007/BF01177636
Kwon S.Y., Jung I.-H. // J. Eur. Ceram. Soc. 2017. V. 37. № 3. P. 1105‒1116. https://doi.org/10.1016/j.jeurceramsoc.2016.10.008
Будников П.П., Литваковский А.А. // ДАН СССР. 1956. Т. 106. № 2. С. 267‒270.
Greca M.C., Emiliano J.V., Segadães A.M. // J. Eur. Ceram. Soc. 1992. V. 9. № 4. P. 271‒283. https://doi.org/10.1016/0955-2219(92)90062-I
Quereshi M.H., Brett N.H. // Trans. Brit. Ceram. Soc. 1968. V. 67. № 11. P. 569‒578.
Pena P., De Aza S. // J. Mater. Sci. 1984. V. 19. № 1. P. 135‒142. https://doi.org/10.1007/BF02403119
Pena P. // Bol. Soc. Esp. Ceram. Vidr. 1989. V. 28. № 2. P. 89‒96.
Connell R.G. // J. Phase Equilib. 1994. V. 15. № 1. P. 6‒19. https://doi.org/10.1007/BF02667677
Khaldoyanidi K.A. // J. Struct. Chem. 2003. V. 44. № 1. P. 116‒129. https://doi.org/10.1023/A:1024941216224
Халдояниди К.А. Фазовые диаграммы гетерогенных систем с трансформациями. Новосибирск: ИНХ СО РАН, 2004. 382 с.
Воробьева В.П. Фазовые диаграммы состояния трех- и четырехкомпонентных систем: от топологии к компьютерным моделям. Дис. … докт. ф.-м.н. Тюмень, 2012. 354 с.
Vorozhtcov V.A., Yurchenko D.A., Almjashev V.I., Sto-lyarova V.L. // Glass Phys. Chem. 2021. V. 47. № 5. P. 417‒426. https://doi.org/10.1134/S1087659621050175
NUCLEA: Thermodynamic database for nuclear applications [Электронный ресурс] // Доступно по: http://thermodata.online.fr/nuclea.html. Ссылка активна на 25.12.2022 г.
Mao H., Selleby M., Sundman B. // J. Am. Ceram. Soc. 2005. V. 88. № 9. P. 2544‒2551. https://doi.org/10.1111/j.1551-2916.2005.00440.x