| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
Refractory Metals 2023
|
| Presentation Title |
CALPHAD Assessment of Mo-V-W-Nb-Ta High Entropy Alloys with CVM Based, Temperature Dependent Short Range Order Corrections. ULTIMATE |
| Author(s) |
Sayan Samanta, Axel van de Walle, Siya Zhu, Helena Liu, Hantong Chen, Chiraag Nataraj |
| On-Site Speaker (Planned) |
Sayan Samanta |
| Abstract Scope |
A first-principles evaluation of a CALPHAD based thermodynamic model for Mo-V-W-Nb-Ta high entropy alloy (HEA) alloy system has been conducted in this work. Short Range Order (SRO) play an important role in the thermodynamics properties and mechanical behavior of such HEAs. Here we propose a short-ranged Cluster Variation Method (CVM)-based strategy to parametrize a T-dependent SRO correction to free energies calculated with special quasirandom structures (SQS). These thermodynamic functions are incorporated into a CALPHAD model, thus providing a purely first-principles software pipeline to produce thermodynamic databases (TDB). We demonstrate that this SQS+CVM+CALPHAD paradigm systematically improves the computational thermodynamic state-of-the-art while being compliant with high-throughput alloy-design. |
| Proceedings Inclusion? |
Undecided |
| Keywords |
Computational Materials Science & Engineering, High-Entropy Alloys, Phase Transformations |