About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
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Interstitial–Metal Interactions: The Outsized Role of Small Atoms
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| Presentation Title |
Thermodynamics and Kinetics of Interstitials in TiZrHfNbTa Refractory High-Entropy Alloys |
| Author(s) |
Kaushik Kethamukkala, Lin Li |
| On-Site Speaker (Planned) |
Kaushik Kethamukkala |
| Abstract Scope |
Interstitial alloying offers a promising route to tailor the mechanical performance of refractory high-entropy alloys (RHEAs), yet the thermodynamic and kinetic behavior of interstitial solutes in these alloys remains poorly understood. This work employs density functional theory (DFT) and kinetic Monte Carlo (kMC) simulations to investigate light interstitials in equiatomic TiZrHfNbTa. DFT calculations quantify the solution energetics of isolated and co-existing interstitials in the bulk and their segregation behavior at representative grain boundaries. Particular emphasis is placed on interstitial co-doping to exploit the tendency for ordered interstitial complex formation while promoting controlled grain boundary segregation and enhanced interfacial cohesion. To complement the thermodynamic analysis, interstitial diffusion kinetics are investigated via kMC simulations, with migration barriers evaluated on-the-fly using a universal machine learning interatomic potential. This integrated framework elucidates the interplay among interstitial thermodynamics, diffusion kinetics, and grain boundary chemistry, providing guidance for designing interstitially alloyed RHEAs. |
| Proceedings Inclusion? |
Planned: |