Homogenized anisotropic thermal conductivity on microstructure of binary composite with thermally imperfect diffuse interface

This dataset contains supplementary data and utilities of the publication "A diffuse-interface model of anisotropic interface thermal conductivity and its application in thermal homogenization of composites" (Yang, 2022). We performed thermal homogenization on microstructures with three types of inclusion geometries, in which ones with oval-shaped and fiber-shaped inclusions were read from characterized/generated digital microstructures, and ones with irregular-shaped inclusions were imported from the phase-field additive manufacturing simulations (Zhou, 2021). Si-Hf-N was chosen as the composite material system with β-Si₃N₄ as the sole matrix phase and HfN as the sole inclusion phase. Direct homogenization method with the linear temperature BCs (see Supplementary Note 3 of the publication) was adopted. This dataset documents homogenized anisotropic thermal conductivity of corresponding microstructure as a tensor with normalized interface thermal resistance varying from 10^-8 to 10¹². Voxelized digital microstructures and utilities for visualizing the overall thermal anisotropy are also attached. Properties Value Dimension Description \(k_\mathrm{(i)}\) 90 \(\mathrm{W~m^{-1}~K^{-1}}\) Thermal conductivity of HfN inclusion (Li, 2020) \(k_\mathrm{(m)}\) 180 \(\mathrm{W~m^{-1}~K^{-1}}\) Thermal conductivity of β-Si₃N₄ matrix (Li, 1999) \(\ell\) 5 \(\mathrm{nm}\) Diffuse interface width \((X,Y,Z)\) (500,500,500) \(\mathrm{nm}\) Simulation domain size <strong>Notice:</strong> The digital microstructure has been voxelized, which can be loaded by default as a 200x200x200 numpy array (see utilities.ipynb). In order to perform the homogenization, interface smoothening is required, i.e., to generate diffuse interfaces. In this work, we smoothened the interface by operating transient Allen-Cahn calculation with finite timesteps. See Supplementary Note 4 of the publication for more information.