About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
O-8: First-principles Calculations and Thermodynamics Modeling of the Ca-Zn System |
Author(s) |
Chuliang Fu, Bicheng Zhou |
On-Site Speaker (Planned) |
Chuliang Fu |
Abstract Scope |
Thermodynamic modeling of the Ca-Zn system is performed by means of the CALPHAD approach combined with available experimental data in the literature and first-principles calculations in the present work. The finite temperature thermodynamic properties of the most compounds in the CaZn system are predicted with the quasi-harmonic phonon calculations and the Debye model based on the results from the first-principles calculation. In addition, first-principles calculations were performed on bcc, fcc and hcp special quasirandom structures (SQS) to predict the enthalpy of mixing in the solid
solution phases. The associate solution model is used to describe liquid phase to capture the short-range ordering behavior in liquid. |
Proceedings Inclusion? |
Planned: |