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Lookup NU author(s): Dr James DawsonORCiD
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© 2014 American Chemical Society.Classical computer simulations are performed on the whole solid solution range of Ba1-xCaxTiO3 (BCT) and Ba1-xSrxTiO3 (BST). The enthalpies and volumes of mixing are produced, and a full local structural analysis is performed. The simulations demonstrate that large degrees of disorder form in the BCT solid solution which leads to distortions in the TiO6 octahedra. Comparing the positions of Sr in BST and Ca in BCT, the position of the Sr cation is largely central within the dodecahedra while the position of the Ca is significantly off-center in many configurations. The relaxation is associated with a shift toward an eight coordinate site compared to a 12 coordinate cation. An empirical model is fitted for predicting the Curie Temperature of the solid solution based on the local structure which shows excellent agreement with experimental values.
Author(s): Dawson JA, Sinclair DC, Harding JH, Freeman CL
Publication type: Article
Publication status: Published
Journal: Chemistry of Materials
Year: 2014
Volume: 26
Issue: 21
Pages: 6104-6112
Print publication date: 11/11/2014
Online publication date: 14/10/2014
Acceptance date: 16/09/2014
ISSN (print): 0897-4756
ISSN (electronic): 1520-5002
Publisher: American Chemical Society
URL: https://doi.org/10.1021/cm502158n
DOI: 10.1021/cm502158n
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