| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
Thermodynamics and Kinetics of Alloys II
|
| Presentation Title |
DFT Calculation of Thermal Expansion within Debye-Grüneisen Framework Made Simple and Accurate |
| Author(s) |
Yi Wang, Michael Gao |
| On-Site Speaker (Planned) |
Yi Wang |
| Abstract Scope |
The density functional theory (DFT) based Debye-Grüneisen approach is a computational method used to calculate the thermodynamic properties of materials by relating the volume dependence of the Debye frequency to the Grüneisen parameter. In this study, we propose a new model to describe the volume dependence of the Grüneisen parameter. This model offers a simple yet accurate approach to predict the thermal expansion of materials within the framework of the Debye-Grüneisen theory. Specifically, for pure elements or species used as a reference system, we calibrated the parameters to reproduce the experimental coefficient of thermal expansion, heat capacity, and entropy. For compounds with arbitrary compositions, the parameters are determined by taking the arithmetic or geometric average of those obtained from the pure elements or species based on their composition. We then compared the model prediction with experiments. This allowed for a comprehensive characterization of the thermal expansion behavior of various materials. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |