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Remarkable Structural Modifications of Tialite Solid Solutions Obtained by Different Methods.
Kornaus, Kamil; Czekaj, Izabela; Sobus, Natalia; Lach, Radoslaw; Gubernat, Agnieszka.
Afiliação
  • Kornaus K; Faculty of Materials Science and Ceramics, AGH University of Science and Technology, 30-059 Krakow, Poland.
  • Czekaj I; Faculty of Chemical Engineering and Technology, Cracow University of Technology, 31-155 Krakow, Poland.
  • Sobus N; Faculty of Chemical Engineering and Technology, Cracow University of Technology, 31-155 Krakow, Poland.
  • Lach R; Faculty of Materials Science and Ceramics, AGH University of Science and Technology, 30-059 Krakow, Poland.
  • Gubernat A; Faculty of Materials Science and Ceramics, AGH University of Science and Technology, 30-059 Krakow, Poland.
Materials (Basel) ; 15(11)2022 Jun 03.
Article em En | MEDLINE | ID: mdl-35683279
The structural changes occurring in tialite due to the formation of magnesium-titanate-aluminum-titanate solid solutions were determined. For this purpose, a DFT simulation of the structural changes was performed. The simulation proposed a number of possible atomic substitutions occurring in the elementary cells of the tialite, along with calculations of the lattice parameter changes in this material. Next, the actual changes occurring in the structure of the tialite due to the formation of solid solutions, obtained in different ways, were investigated. After comparing the obtained results, it was possible to confirm the mechanism of the formation of tialite solid solutions, through which one magnesium atom and one titanium atom substituted two aluminum atoms simultaneously. The results of this experimental work were confirmed by theoretical calculations (the differences in the values of the lattice parameters, measured in the experiment and calculated in the simulation, were less than 0.5%), through which changes in the lattice parameters with Mg and Ti substitution were observed.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article