| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Thermodynamics and Kinetics of Defects in Perovskite Oxide Superlattices |
| Author(s) |
Haixuan Xu, Lipeng Zhang, Valentino Cooper, Paul Kent |
| On-Site Speaker (Planned) |
Haixuan Xu |
| Abstract Scope |
Complex oxide superlattices sometimes exhibit novel physical properties that do not exist in the constituent oxides. In this talk, we focus on the fundamental properties of point defect in the prototypical superlattice systems. Particularly, the thermodynamics and kinetics of defects in perovskite oxide superlattice consisting of SrTiO3 and PbTiO3 are determined using first-principles calculations in combination with kinetic Monte Carlo (KMC) simulations. The effects of various structural distortion mode in the superlattices, including octahedral rotation, polar modes, and interfacial effects on the oxygen vacancy formation energies will be discussed. The defect trajectories obtained from KMC simulations reveal that defect dynamics can be confined within a few atomic layers of the superlattices, leading to two-dimensional planar diffusion. This study also shows that the dominant vacancy position may vary in the superlattices, depending on the superlattice structure and stacking period, contradicting the common assumption that point defects reside at interfaces. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |