Z 18 Zainullina, V. M. Defect Clusterization and Transport Properties of Oxide and Fluoride Ionic Conductors with Fluorite Structure: Quantum-Chemical Approach / V. M. Zainullina, V. P. Zhukov // Physics of the Solid State. - 2001. - Vol. 43, № 9. - P1686-1699 : il. - Bibliogr. : p. 1699 (67 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ТРАНСПОРТНЫЕ СВОЙСТВА -- ПРОВОДНИКИ ОКСИДНЫЕ -- ПРОВОДНИКИ ИОННЫЕ -- КЛАСТЕРИЗАЦИЯ Аннотация: Systematic studies of the effect of point defects on the electronic structure, chemical bond, and ionic conduction of classical ionic conductors MeF2 (Me = Ca, Sr, Ba, Pb), ZrO2–CaO, ZrO2–Y2O3, and delta-Bi2O3 are carried out using the nonempirical LMTO method in the tight-binding approximation and using Huckel’s semiempirical method. The energies of formation and interaction of anti-Frenkel defects are calculated. The effect of defect clusterization in these compounds is detected. This effect is responsible for the emergence of the superionic state and anomalous physicochemical properties of the given solid electrolytes. The nature of instability of the fluorite structure is studied, and methods of its stabilization are proposed. The mechanisms and energetics of ionic transport in oxide and fluoride conductors with fluorite structure are investigated Полный текст |