Predictions and Measurements of Thermal Conductivity of Ceramic Materials at High Temperature

‍Reference:

Han, Z., Xiong, Z., Riffe, W.T., Schonfeld, H.B., Segovia, M., Song, J., Wang, H., Xu, X., Hopkins, P.E., Marconnet, A. and Ruan, X., 2023. Predictions and Measurements of Thermal Conductivity of Ceramic Materials at High Temperature. arXiv preprint arXiv:2305.10918.

PI-KEM Product referenced:

CeO2 Substrates

Abstract:

The lattice thermal conductivity (κ) of two ceramic materials, cerium dioxide (CeO2) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to time-domain thermoreflectance (TDTR) measurements up to 800 K. Phonon renormalization and the four-phonon effect, along with high temperature thermal expansion, are integrated in our ab initio molecular dynamics (AIMD) calculations. This is done by first relaxing structures and then fitting to a set of effective force constants employed in a temperature-dependent effective potential (TDEP) method. Both three-phonon and four-phonon scattering rates are computed based on these effective force constants. Our calculated thermal conductivities from the PBTE solver agree well with literature and our TDTR measurements. Other predicted thermal properties including thermal expansion, frequency shift, and phonon linewidth also compare well with available experimental data. Our results show that high temperature softens phonon frequency and reduces four-phonon scattering strength in both ceramics. Compared to MgO, we find that CeO2 has weaker four-phonon effect and renormalization greatly reduces its four-phonon scattering rates

Keywords

Ceramics, Thermoreflectance, Thermal expansion, Phonon

Authors:

Zherui Han,1, ∗ Zixin Xiong,1, ∗ William T. Riffe,2 Hunter B. Schonfeld,3 Mauricio Segovia,1 Jiawei Song,4 Haiyan Wang,4 Xianfan Xu,1 Patrick E. Hopkins,3, 2, 5 Amy Marconnet,1, † and Xiulin Ruan1, ‡

Organisation / Department Address:

1 School of Mechanical Engineering and the Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907-2088, USA

2 Department of Materials Science and Engineering, University of Virginia, Charlottesville, Virginia 22904, USA

3 Department of Mechanical and Aerospace Engineering, University of Virginia, Charlottesville, Virginia 22904, USA

4 School of Materials Engineering, Purdue University, West Lafayette, Indiana 47907-2088, USA

5 Department of Physics, University of Virginia, Charlottesville, Virginia 22904, USA