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

Notice: 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.

本数据集包含论文《各向异性界面热导率的弥散界面模型及其在复合材料热均质化中的应用》（A diffuse-interface model of anisotropic interface thermal conductivity and its application in thermal homogenization of composites, Yang, 2022）的补充数据与配套工具。

我们针对三类夹杂几何构型的微结构开展热均质化研究：其中椭圆形夹杂与纤维形夹杂的微结构取自已表征或生成的数字化微结构，不规则形状夹杂的微结构则来源于相场增材制造模拟（Zhou, 2021）。本研究选取Si-Hf-N作为复合材料体系，以β-Si3N4作为唯一基体相，HfN作为唯一夹杂相。研究采用了施加线性温度边界条件（Boundary Conditions, BCs）的直接均质化方法，详见该论文的补充说明3。

本数据集记录了对应微结构的均质化各向异性热导率，该热导率以张量形式呈现，其归一化界面热阻取值范围为$10^{-8}$至$10^{12}$。此外，本数据集还附带体素化数字化微结构，以及用于可视化整体热各向异性的配套工具。

下表为研究涉及的核心参数详情：
| 参数 | 取值 | 量纲 | 描述 |
| ---- | ---- | ---- | ---- |
| $k_mathrm{(i)}$ | 90 | $mathrm{W·m^{-1}·K^{-1}}$ | HfN夹杂的热导率（Li, 2020） |
| $k_mathrm{(m)}$ | 180 | $mathrm{W·m^{-1}·K^{-1}}$ | β-Si3N4基体的热导率（Li, 1999） |
| $ell$ | 5 | $mathrm{nm}$ | 弥散界面宽度 |
| $(X,Y,Z)$ | $(500,500,500)$ | $mathrm{nm}$ | 模拟域尺寸 |

注意：本数字化微结构已完成体素化，默认可加载为200×200×200的numpy数组（详见utilities.ipynb）。为完成均质化计算，需对界面进行平滑处理，即生成弥散界面。本研究通过有限时间步长的瞬态Allen-Cahn（艾伦-卡恩）计算实现界面平滑，更多细节详见该论文的补充说明4。