Electron and phonon interactions and transport in the ultrahigh-temperature ceramic ZrC

Mellan, T. A., Aziz, A., Xia, Y., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 and Duff, A. I. (2019) Electron and phonon interactions and transport in the ultrahigh-temperature ceramic ZrC. Physical Review B, 99. 094310. ISSN 2469-4489 doi: 10.1103/PhysRevB.99.094310

Abstract/Summary

We have simulated the ultrahigh-temperature ceramic zirconium carbide (ZrC) in order to predict electron and phonon scattering properties, including lifetimes and transport. Our predictions of heat and charge conductivity, which extend to 3000 K, are relevant to extreme-temperature applications of ZrC. Mechanisms are identified on a first-principles basis that considerably enhance or suppress heat transport at high temperature, including strain, anharmonic phonon renormalization, and four-phonon scattering. The extent to which boundary confinement and isotope scattering effects lower thermal conductivity is predicted.

Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/83012
Identification Number/DOI	10.1103/PhysRevB.99.094310
Refereed	Yes
Divisions	Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
Uncontrolled Keywords	electron-phonon; zirconium carbide; anharmonicity
Publisher	APS Physics
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