An EXAFS and computer modelling study of calcium titanite

Gallego-Sala, A.V. and Kennedy, K.M. and Chadwick, Alan V. and Niemeier, D. and Becker, K.D. (1999) An EXAFS and computer modelling study of calcium titanite. In: 8th Europhysical Conference on Defects in Insulating Materials (EURODIM98), Jul 06-11, 1998 , Keele, England. (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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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: Conference or workshop item (Paper)
Uncontrolled keywords: calcium titanite; EXAFS; computer modelling; phase transitions
Subjects: Q Science
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences
Depositing User: I.T. Ekpo
Date Deposited: 02 May 2009 18:12
Last Modified: 14 May 2014 11:12
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