Interfacial regulation to improve interface heat transfer of Al/diamond composites based on molecular dynamics simulations

Z Wang and L Wei and XP Wang and B Liu and YY Zhang and XS Lv and TT Du, DIAMOND AND RELATED MATERIALS, 153, 112029 (2025).

DOI: 10.1016/j.diamond.2025.112029

Al/diamond composites offer promising potential for use as thermal management materials due to their excellent thermophysical properties. However, few studies have been conducted on the mechanism of heat transport at their interfaces. Therefore, in this work, the effects of size, temperature, and interfacial structure on the interfacial heat transport were investigated using a non-equilibrium molecular dynamics approach. Interfacial heat transport was found to be proportional to size and ambient temperature, and an interfacial thermal conductance (ITC) of 80.775 MW center dot m- 2 center dot K- 1 was obtained at infinite length through prediction, which was comparable to the experimentally measured values. We found that the heat transport was strongly influenced by temperature, with a 1.76-fold increase in ITC from 100 to 400 K. The optimized interfacial heat transport could be subsequently enhanced by a factor of 1.44 through interface nanoengineering. By analyzing the phonon density of states (PDOS) of the materials on both sides of the interface, it showed that the degree of coupling of the two materials and the distribution of PDOS had significant influence on heat transfer at the interface. The present study can provide a deeper understanding of the interface heat transport mechanisms and guidance for experimentally optimizing nanostructures at the interface of Al/diamond composites.

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