Remarkable structural modifications of tialite solid solutions obtained by different methods
Authors:
- Kamil Kornaus,
- Izabela Czekaj,
- Natalia Sobuś,
- Radosław Lach,
- Agnieszka Gubernat
Abstract
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.
- Record ID
- CUTaa4adde114a4431d91921f4cc1252176
- Publication categories
- ;
- Author
- Journal series
- Materials, ISSN , e-ISSN 1996-1944, Biweekly
- Issue year
- 2022
- Vol
- 15
- No
- 11
- Pages
- [1-18]
- Article number
- 3981
- Other elements of collation
- rys.; tab.; wykr.; Bibliografia (na s.) - 16-18; Bibliografia (liczba pozycji) - 45; Oznaczenie streszczenia - Abstr.; Numeracja w czasopiśmie - Vol. 15, Iss. 11
- Substantive notes
- Section: Advanced Materials Characterization
- Keywords in English
- tialite, DTF simulation, solid solutions, thermal stabilization
- ASJC Classification
- DOI
- DOI:10.3390/ma15113981 Opening in a new tab
- URL
- https://www.mdpi.com/1996-1944/15/11/3981 Opening in a new tab
- Language
- eng (en) English
- License
- Score (nominal)
- 140
- Score source
- journalList
- Score
- Publication indicators
- Additional fields
- Indeksowana w: Web of Science, Scopus
- Uniform Resource Identifier
- https://cris.pk.edu.pl/info/article/CUTaa4adde114a4431d91921f4cc1252176/
- URN
urn:pkr-prod:CUTaa4adde114a4431d91921f4cc1252176
* presented citation count is obtained through Internet information analysis, and it is close to the number calculated by the Publish or PerishOpening in a new tab system.