An EXAFS and computer modelling study of calcium titanite

Gallego-Sala, A.V., Kennedy, K.M., Chadwick, Alan V., Niemeier, D., Becker, K.D. (1999) An EXAFS and computer modelling study of calcium titanite. Radiation Effects and Defects in Solds, 151 (1-4). pp. 13-19. ISSN 1042-0150. (doi:10.1080/10420159908245931) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

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http://dx.doi.org/10.1080/10420159908245931

Abstract

Calcium titanite CaTiSiO5 undergoes a phase transition at similar to 220 degrees C. Extended X-ray Absorption Fine Structure (EXAFS) spectra of both calcium and titanium K-edge have been collected and local structural information extracted from them. The results have been compared with the existing XRD data on this material and the agreement is excellent. In particular, there is good agreement on the changes in bond lengths that occur at the phase transition. A complementary computer simulation study has also been performed and defect formation energies have been calculated.

Item Type: Article
DOI/Identification number: 10.1080/10420159908245931
Uncontrolled keywords: calcium titanite; EXAFS; computer modelling; phase transitions
Subjects: Q Science
Divisions: Faculties > Sciences > School of Physical Sciences
Depositing User: I.T. Ekpo
Date Deposited: 02 May 2009 18:12 UTC
Last Modified: 11 Jun 2019 08:52 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/16791 (The current URI for this page, for reference purposes)
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