About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Defect Kinetics in Multi-component Oxides via Accelerated Molecular Dynamics |
Author(s) |
Blas P. Uberuaga, Ghanshyam Pilania |
On-Site Speaker (Planned) |
Blas P. Uberuaga |
Abstract Scope |
Understanding the kinetics of defects is critical for both describing and ultimately predicting the behavior of materials in many contexts, from advanced applications to their response to extreme conditions. While computational methods such as the nudged elastic band exist to calculate the relevant kinetic parameters for simple processes, in many systems the landscape is simply too complex to reduce to isolated unit processes. Materials such as spinels and pyrochlores feature multiple elements on the cation sublattices that can be arranged in multiple ways. Here, we use accelerated molecular dynamics to explore the kinetics of defects in these systems as a function of the cation ordering. We examine both the elemental processes but also how those add up to lead to net migration through the material. We contrast the behavior in spinels with other complex oxides to provide some generic insight regarding how cation ordering impacts defect transport in these systems. |
Proceedings Inclusion? |
Planned: |