We provide virtual testing capabilities of materials at temperatures where actual testing encounters many and severe technical difficulties. Combining ab-initio molecular dynamics simulation and kinetic theory we compute and analyze thermal transport of refractory ceramics at (ultra-) high temperatures ranging from 1000K to 2200 K. Most of our results are agreeable with available experimental data, though we find and examine discrepancies in selected cases. Our approach also catches the anisotropic behavior in thermal transport of some (single crystalline) materials. Since contributions of individual phonon modes on thermal transport are quantified, we suggest avenues for control and design of thermal conductivity in these materials.
Quantifying Thermal Transport of High-Temperature Ceramics From First Principle Calculations
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Kouchmeshky, B, & Kroll, P. "Quantifying Thermal Transport of High-Temperature Ceramics From First Principle Calculations." Proceedings of the ASME 2011 International Mechanical Engineering Congress and Exposition. Volume 8: Mechanics of Solids, Structures and Fluids; Vibration, Acoustics and Wave Propagation. Denver, Colorado, USA. November 11–17, 2011. pp. 635-639. ASME. https://doi.org/10.1115/IMECE2011-65289
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