| About this Abstract |
| Meeting |
MS&T22: Materials Science & Technology
|
| Symposium
|
Ceramics and Glasses Modeling by Simulations and Machine Learning
|
| Presentation Title |
Molecular Dynamics Study of Domain Switching Dynamics in KNbO3 and BaTiO3 |
| Author(s) |
Rajan Khadka, Pawel Keblinski |
| On-Site Speaker (Planned) |
Rajan Khadka |
| Abstract Scope |
We use molecular dynamics simulations to investigate the polarization switching dynamics in the single domain and 180o bidomain (i.e., including the preexisting domain wall) models in BaTiO3 and KNbO3. In a single domain study, for both materials, we observed that the hysteresis loop is essentially non-existent in the highest temperature non-cubic phase. We attribute this behavior to the observation of spontaneous local polarization fluctuations leading to the elimination of the nucleation barrier. Interestingly, in the case of the bidomain structure, while we observe domain migration driven by the electric field, at high fields new domain nucleation is severely suppressed by comparison with the single domain simulations. This behavior is explained by the suppression of simulation dimension fluctuations due to the presence of the two domains. We further demonstrate that artificial suppression of the simulation cell dimension fluctuations in the case of a single domain switching also suppresses new domain nucleation. |