| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Where do Thermodynamics and Transport Kinetics Meet? |
| Author(s) |
Zi-Kui Liu, Yi Wang, Irina V Belova, Graeme E Murch |
| On-Site Speaker (Planned) |
Zi-Kui Liu |
| Abstract Scope |
In flux equations, there are two terms: the driving forces defined by the independent potential gradients and the kinetic coefficients in front of the driving forces, with the former in the domain of thermodynamics, and the latter in the domain of kinetics. The connections between these two sets of properties are not commonly discussed. In this presentation, our studies on understanding and prediction of diffusion, thermotransport, and thermoelectric properties of materials will be presented. We will first discuss the prediction of tracer diffusion coefficients based on energetics along the diffusion path. In terms of thermoelectric property, we will demonstrate the correlation between electronic entropy and Seebeck coefficient. In terms of thermotransport property, we will evaluate the relationship between diffusion coefficient and heat of transport. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |