Abstract
The electronic structure, chemical bonding, and ionic transport were investigated for ZrO2 polymorphs and solid solutions ZrO2-Ca0 and ZrO2-Y2O3 using the LMTO ab initio self-consistent method in a tight binding approximation and Hückel’s semiempirical method. In stabilized zirconium dioxide, ionic conductivity is mainly due to vacancies in the oxygen sublattice. The mechanism of the fluorite stmcture by calcium and yttrium impurities is considered. The nonlinear variation of the ionic conductivity of ZrO2 is interpreted as a function of the phase composition of solid solutions. The clusterization effect is first supported by ab initio calculations.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
T. S. Shen. T. Y. Tien, and I. V. Chen,.J. Am. Ceram. Soc,75, 1108–1112 (1992).
M. Yoshimura,Bull. Am. Ceram. Soc,67, 1950–1956 (1988).
E. A. Ukshe,Solid Electrolytes [in Russian], Nauka, Moscow (1977).
J. B. GoodenovSolid State Ionics,94, 17–25 (1997).
A. R. West,Solid State Chemistry and Its Applications, Wiley, New York (1984).
T. Y. Tien and E. G. Subbarao,J. Chem. Phys.,39, 1041–1047 (1963).
M. Ya. Hodos, V. M. Cherkashenko, N. V. Krivosheev, et al.,Izv. Akad. Nauk SSSR, Neorg. Mater.,21, 2059–2064 (1985).
A. N. Vlasov,élektrokhim.,25, 699–702 (1989).
P. Li, I.-W. Chen, and J. E. Penner-Hahn.Phys. Rev. B,48, 10063–10089 (1993).
S. P. Freidman, M. Ya. Hodos. N. V. Krivosheev, and V. A. Gubanov.Zh. Stmkt. Khim. 27, 24–28 (1986).
A. B. Sobolev, A. P. Khaimenov, A. N. Varaksin, and O. A. Keda,A Collection of Scientific Transactions, Ural Branch, Russian Academy of Sciences, Sverdlovsk (1992), pp. 17–35.
H. J. F. Jansen,Phys. Rev. B,43, 7267–7278 (1991).
R. H. French, S. J. Glass, F. S. Ohuchi, et al.,Phys. Rev. B, Cond. Mat.,49. 5133–5142 (1994).
E. V. Stefanovich. A. L. Shluger, and C. R. A. Catlow,Phys. Rev. B. 49, 11560–11571 (1994).
G. A. Olkhovich, I. I. Naumov, and O. I. Velikokhatnyi,.J. Phys., Cond. Mat.,7, 1273–1282 (1995).
W. C. Mackrodt and P. M. Woodrow,.J. Am. Ceram. Soc,69, 277–280 (1986).
A. N. Varaksin,Interaction and Migration of Point Structural Defects in Dielectrics Bused on Alkali Halide Crystals (computer simulation) [in Russian), Ural Branch, Russian Academy of Sciences, Ekaterinburg (1997).
V. M. Zainullina, V. P. Zhukov, and V. M. Zhukovskii, to appear in:Phys. Status Solidi (b).
O.-K. Andersen, Z. Pawlowska, and O. Jepsen,Phys. Rev. B,34, 5253–5269 (1986).
W. R. L. Lambrecht and O.-K. Andersen,Phys. Rev.,B34, 2439–2449 (1986).
P.-O. Löwdin,J. Chem. Phys.,19, 1396–1440 (1951).
S. Alvarez,Tables of Parameters for Extended Hückel Calculations, UniversitÄt de Barselona, Barselona (1989).
V. N. Chebotin and M. V. Perfiliev,Electrochemistiy of Solid Electrolytes fin Russian), Khimiya, Moscow (1978).
T. H. Etsell and S. N. Flengas,Chem. Rev. 70. 339–376 (1970).
J. M. Dixon, L. D. LaGrange, U. Merten. et al.,.J. Electrochem. Soc,110, 276–280 (1963).
é. Kh. Kurumchin, “Kinetics of oxygen exchange in electrochemical systems based on solid oxide electrolytes,” Chemical Sciences Doctoral Dissertation, Ekaterinburg (1997).
M. O'Keefe, in:The Chemistry of Extended Defects in Nonmetallic Solids, E. Le Roy and M. O'Keefe (eds.), North-Holland, Amsterdam (1970).
R. E. Carter and W. L. Roth,Electromotive Force Measurements in High Temperature Systems. Institute of Mining and Metallurgy, London (1968).
M. R. Thronber and D. J. Bevan,J. Solid State Chem.,1, 536–544 (1970).
D. Michel,Rev. Inter. Hautes Temp. Refract.,9, 225–242 (1972).
V. Longo and L. Podda,J. Mat. Sci.,16, 839–841 (1988).
V. Longo, D. Minichelli. and F. Ricciardiello,Sci. Ceram.,11, 171–176 (1981).
Author information
Authors and Affiliations
Additional information
Translated fromZhumal Stivktumoi Khimii, Vol. 41, No. 2, pp. 229–239, March-April, 2(XX).
Rights and permissions
About this article
Cite this article
Zainullina, V.M., Zhukov, V.P., Zhukovskii, V.M. et al. Electronic structure and ionic conductivity in calcium- and yttrium-stabilized zirconium dioxide. J Struct Chem 41, 185–193 (2000). https://doi.org/10.1007/BF02741581
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF02741581