Papers by Keyword: Ionicity

Abstract: In complex perovskite-type oxides which have been studied as cathode materials, the thermal expansion coefficient increases with the increase in the oxygen ionic conductivity. In the present study, with the aim to explain such a behavior, a research has been carried out from a chemical bond point of view. For oxides A1-xA′xB1-yB′yO with perovskite structure, the ionicity of the individual bond, A-O and B-O, and the thermal expansion coefficient of mixed compounds were estimated by using semiempirical methods. It has been shown that the thermal expansion coefficient and the oxygen ionic conductivity decrease with the increase in the difference of the ionicity between A-O and B-O bonds. It is also found that the tolerance factor and the specific free volume are linearly correlated with the difference of ionicity.

Abstract: Basicity of glass is still a challenge in spite of various attempts to measure or calculate it. The values assigned for basicity of glasses, either calculated or experimentally determined, are not always in full agreement with actual facts, and discrepancies among the theoretical ones are not unusual. For instance, SiO2 is described by a single basicity value even if the polymorphs of SiO2 are quite different. Only few attempts were made to face this challenge. Present paper deals with a novel approach on theoretical ionicity / basicity based on electronic energy levels or band structure of solids. Another major adjustment takes into account the possibility of decomposing ionicity of complex chemical bondings into a sum of binary bondings. Considering the distribution of the interbonding angles specific for vitreous systems, it is possible to estimate both a local ionicity (basicity) of bondings and a global (mean) basicity of glass. The variation of basicity (ionicity) with temperature is also presented, this finding being able to open a new view on thermal history of glass considered through chemical character of bondings.