A-Site Strain and Displacement in Ba1–xCaxTiO3 and Ba1–xSrxTiO3 and the Consequences for the Curie Temperature
- Submitting institution
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The University of Sheffield
- Unit of assessment
- 12 - Engineering
- Output identifier
- 2746
- Type
- D - Journal article
- DOI
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10.1021/cm502158n
- Title of journal
- Chemistry of Materials
- Article number
- -
- First page
- 6104
- Volume
- 26
- Issue
- 21
- ISSN
- 0897-4756
- Open access status
- Out of scope for open access requirements
- Month of publication
- October
- Year of publication
- 2014
- URL
-
-
- Supplementary information
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-
- Request cross-referral to
- -
- Output has been delayed by COVID-19
- No
- COVID-19 affected output statement
- -
- Forensic science
- No
- Criminology
- No
- Interdisciplinary
- No
- Number of additional authors
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3
- Research group(s)
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-
- Proposed double-weighted
- No
- Reserve for an output with double weighting
- No
- Additional information
- The inconsistencies over the structure and increasing Curie temperature with Ca content in (Ba,Ca)TiO3 are explained. We demonstrate that previous reverse Monte Carlo fitting from experimental data fails to correctly accommodate the large structural variation present in this material that we can simulate by using an ensemble of configurations. We check convergence with cell size and use a validated forcefield set to ensure accuracy. The method and demonstration of the subtle strain effects around multiple sized cations explains the properties of other ceramics, e.g. doi.org/10.1039/c4dt03936j
- Author contribution statement
- -
- Non-English
- No
- English abstract
- -