| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Thermal Properties of Disordered Alloys from Density Functional Theory Calculations |
| Author(s) |
Pavel A. Korzhavyi |
| On-Site Speaker (Planned) |
Pavel A. Korzhavyi |
| Abstract Scope |
An efficient scheme is developed for a predictive modeling of thermal properties of metals and alloys on the basis of density functional theory (DFT) calculations. The scheme employs the Green's function approach to solving the electronic structure problem at a finite electronic temperature. The chemical and paramagnetic disorder in alloys are treated within the coherent potential approximation. The phonon contributions to the free energy are evaluated in the quasiharmonic Debye model parametrized using the elastic constants calculated as a function of volume and temperature. The efficiency of the developed computational scheme is demonstrated by computing the thermo-physical properties of Ti, Cr, Mn, Fe, Ni, and Nb metals and some of their alloys at temperatures up to 1600 K. The model predictions are compared with the results of alternative DFT-based approaches to free-energy modeling as well as with experimental data. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |