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Meeting

2027 TMS Annual Meeting & Exhibition

Symposium

Computational Discovery and Design of Materials

Presentation Title

Enhancing of the Thermal Conductivity in Refractory-based High Entropy Alloys via Mott s-d Scattering Mechanism

Author(s)

Jatinder Singh, Duc Nguyen-Manh, Jesper Byggmastar, Javier Dominguez, Pedro Ferreiros, Alessandro Mottura, Biao Cai

On-Site Speaker (Planned)

Duc Nguyen-Manh

Abstract Scope

The thermal conductivity of some high-entropy alloys (HEAs) based transition metals has shown to potentially increase with temperature. Refractory-based HEAs containing W, Ta, V and Cr are of great interest for fusion energy applications due to their high adaptivity, allowing to design new materials that have reduced neutron activity, and strong resistance to radiation damage. The Mott model for transition metals theorizes that the thermal conductivity can increase due to electron-phonon collisions, where the electrons scatter from the s-band to the d-band. The “disordered” state of the HEA provides an additional mechanism to investigate the thermal conductivity. This works shows, using first-principles calculations of electronic density of states and their derivatives, how to accurately predict the total thermal conductivity including the electron-disorder contribution, and how adding the s-d correction increases the thermal conductivity of the HEAs. This opens an exciting pathway for designing next-generation materials with high thermal conductivity.

Proceedings Inclusion?

Planned:

Keywords

Modeling and Simulation, High-Entropy Alloys, High-Temperature Materials

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