English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Current phonon transport theory based on ground-state calculations has beensuccessful in predicting thermal conductivity at room and medium temperaturesbut may misrepresent behavior at high temperatures. In this work, we predictthe thermal conductivity ($\kappa$) of ZrC including electronic and phononcontributions from 300 K to 3500 K, by including high-order phonon scattering,lattice expansion, temperature-dependent (TD) harmonic and anharmonic forceconstants, and inter-band phonon conduction by using first principles. For thephonon transport, we find that four-phonon scattering significantly reduces thephonon thermal conductivity ($\kappa_{ph}$), e.g., by $\sim$60% and $\sim$75%at 2500 K and 3500 K, respectively. After including four-phonon scattering andall other factors, $\kappa_{ph}$ shows a $\sim$T$^{-1.5}$ rather than$\sim$T$^{-1}$ dependence. The contribution from inter-band (Wigner) phononconduction is small, even at ultra-high temperatures. The temperaturedependence of anharmonic force constants decreases the phonon scatteringcross-section at elevated temperatures and increases the $\kappa_{ph}$significantly (by 52% at 3500 K). For the electronic thermal transport, we findthat it is sensitive to and can be changed by 20% by the TD lattice constants.The Lorenz number varies from 1.6 to 3.3$\times$10$^{-8}$W$\cdot\Omega\cdot$K$^{-2}$ at different temperatures. The theoreticalprediction in the literature overpredicts $\kappa_{ph}$ (e.g., $\sim$28%) andunderpredicts the $\kappa_{el}$ (e.g., $\sim$38%), resulting in an overallunderprediction of $\kappa$ ($\sim$26% at 1500 K). The impacts of grain sizeand defects are found strong, and no reported experimental data has reached theintrinsic theoretical thermal conductivity of ZrC yet.

Intrinsic thermal conductivity of ZrC from low to ultra-high temperatures: A critical revisit