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

Electron and phonon interactions and transport in ultra-high-temperature ceramic ZrC