E 43 Electronic structure and ionic in calcium- and zirconium dioxide / V. M. Zainullina, V. P. Zhukov, V. M. Zhukovskii, N. I. Medvedeva // Journal of Structural Chemistry. - 2000. - Vol. 41, № 2. - P185-193 : il. - Bibliogr. : p. 192-193 (32 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ОКСИД ЦИРКОНИЯ -- ОКСИД КАЛЬЦИЯ -- ТВЕРДЫЕ РАСТВОРЫ Аннотация: The electronic structure, chemical bonding, and ionic transport were investigated for ZrO2 polymolphs and solid solutions ZrO2-CaO and ZrO2-Y203 using the LMTO ab initio self-consistent method in a tight binding approximation and Hiickel's semiempiriical method. In stabilized zirconium dioxide, ionic conductivity is mainly due to vacancies in the oxygen sublattice. The mechanism of stabilization of the fluorine structure by calcium and yttrium intpurities is considered. The nonlinear variation of the ionic conductivitv of ZrO2 is interpreted as a function of the phase composition of solid solutions. The clustetization is first supported by ab initio calculations \\\\Expert2\\nbo\\Journal of Structural Chemistry\\2000, V. 41, N 2, P.185-193.pdf |