| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Innovations in Energy Materials: Unveiling Future Possibilities of Computational Modelling and Atomically Controlled Experiments
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| Presentation Title |
Unraveling the Effects of Dislocations on Ferroelectric Behavior by Molecular Dynamics Simulations |
| Author(s) |
Sepideh Kavousi, Mohsen Asle Zaeem |
| On-Site Speaker (Planned) |
Sepideh Kavousi |
| Abstract Scope |
In perovskite oxides, dislocations disrupt their ferroelectric properties. In this study, we developed novel molecular dynamics approach using modified embedded-atom method with charge equilibration (MEAM+QEq) interatomic potential to provides new insights into how dislocations in bulk can modulate the ferroelectric behavior of BiFeO3. Our findings reveal that as an alternative to the constant external stress field, the stress gradient induced by various dislocation configurations influences the polarization distribution pattern and the domain switching process. This modulation affects the shape of hysteresis loop and its energy characteristics. The results reveal that changes in polarization of regions undergoing a large stress field (both compressive and tensile) are more pronounced. The heterogenous polarization pattern alters the material’s energy characteristics, offering insights into material design for specific electronic applications. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Electronic Materials, Computational Materials Science & Engineering, Modeling and Simulation |