About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Local Chemical Ordering and Its Impact on Mechanical Behaviors, Radiation Damage, and Corrosion
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| Presentation Title |
Computational Studies of Thermodynamics and Ordering Kinetics of BCC/B2 Microstructures in Mo–Ta Refractory Alloys |
| Author(s) |
Pravendra Patel, Zhucong Xi, Liang Qi |
| On-Site Speaker (Planned) |
Pravendra Patel |
| Abstract Scope |
Refractory alloys are critical for high-temperature applications due to their superior strength and thermal stability. Among them, alloys exhibiting a BCC/B2 microstructure have been identified as promising candidates for achieving an optimal balance between strength and ductility. Although theoretical studies suggest the possibility of B2 ordering at temperatures around 1000 K, this behavior is rarely observed experimentally. In this work, we investigate both the thermodynamic stability and ordering kinetics of the Mo–Ta system. Using ab initio calculations combined with the cluster expansion method, we predict the stability of potential ordered phases. We perform kinetic Monte Carlo (kMC) simulations under isothermal conditions to model the effects of thermal processing on ordering kinetics. To enable direct comparison with experiments, we simulate diffraction patterns from the resulting atomistic configurations. This integrated thermodynamics–kinetics–characterization framework provides new insights into designing refractory alloys with tailored microstructures for high-temperature applications.
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| Proceedings Inclusion? |
Planned: |
| Keywords |
High-Temperature Materials, Phase Transformations, Modeling and Simulation |
