About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Local Chemical Ordering and Its Impact on Mechanical Behaviors, Radiation Damage, and Corrosion
|
| Presentation Title |
A Computational Thermodynamics Framework with Intrinsic Chemical Short-Range Order: New Developments in Ternary and BCC Systems
with Intrinsic Chemical Short-Range Order |
| Author(s) |
Hantong Chen, Bicheng Zhou, Chuliang Fu |
| On-Site Speaker (Planned) |
Hantong Chen |
| Abstract Scope |
Incorporating Chemical Short-Range Order (CSRO) into CALPHAD has long been a challenge for computational thermodynamics. Traditional CALPHAD lacks the ability to characterize the CSRO, while the computational cost for cluster-based methods such as cluster variation method (CVM) is high when studying multicomponent systems. In this talk, our newly developed CVM-CALPHAD framework will be discussed, which balances flexibility, accuracy and computational cost. We have applied the Fowler-Yang-Li (FYL) transform to the CVM formulism to significantly reduce its computational cost. Furthermore, we utilize physics-based parameters to characterize non-configurational contributions, which allows vibrational, elastic, and electronic free energy contributions to be resolved. I will showcase some of the new developments in the CVM-CALPHAD framework, including calculations for ternary Cu-Au-Ag system with CSRO phase diagram and Ni-Cr system, which possess both FCC and BCC phases. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, High-Entropy Alloys, Other |