| About this Abstract |
| Meeting |
Materials Science & Technology 2020
|
| Symposium
|
Advances in Dielectric Materials and Electronic Devices
|
| Presentation Title |
Correlative Models of Some Structural Aspects of Perovskites |
| Author(s) |
Evan Smith, Kevin Tolman, Srečo Škapin, Rick Ubic |
| On-Site Speaker (Planned) |
Rick Ubic |
| Abstract Scope |
Predictive models for composition-structure-property relationships are essential to realizing the full potential of electroceramics; however, industry has largely had to rely upon simple rules of thumb or expensive trial-and-error methods. Empirically derived predictive models have the potential to significantly improve and guide future research in a more cost-effective and timely manner, yet few exist for perovskites containing extrinsic defects or cation ordering. In this work, such models have been derived for the prediction of the effective size of vacancies (oxygen vacancies as well as A-site cation vacancies) and the effects of ordering (A-site or B-site) on cell volume in complex perovskites. In addition, the magnitude of non-cubic distortions (tetragonal or trigonal) and the resultant polarization have been related to ionic sizes and charge. These models give very accurate results and allow the exploration of trends as a function of composition that would be difficult to realize by other methods. |