An EXAFS and computer modelling study of calcium titanite

作者：Gallego Sala **; Kennedy KM; Chadwick **^*; Niemeier D; Becker KD

来源：Radiation Effects and Defects in Solids, 1999, 151(1-4): 13-19.

DOI：10.1080/10420159908245931

• calcium titanite
• EXAFS
• computer modelling
• phase transitions

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.

• 出版日期1999