Molecular dynamics investigation on the interfacial thermal resistance between annealed pyrolytic graphite and copper

Modern highly integrated microelectronic products often face the challenge of internal heat dissipation, leading to a significant decrease in their operational efficiency. Annealed Pyrolytic Graphite (APG), due to its superior thermal conductivity, has garnered attention from researchers. The interface thermal resistance between APG and supporting materials like copper significantly affects heat transfer during APG's operation. Existing studies rarely delve into the influence of factors such as the shape of APG material interfaces on thermal resistance from a microscopic perspective. In this paper, utilizing transient thermo-reflectance method and non-equilibrium molecular dynamics simulations, the interface thermal resistance of the APG-Cu structure was investigated under different conditions. The impact of parameters such as copper thickness, interface micro-surface morphology, and APG thickness on the calculated interface thermal resistance was examined. Simulation results revealed that copper thickness had a minor effect on the interface thermal resistance. This is because the phonon participation ratio remains unaffected by changes in the thickness of the copper layer. The interfacial thermal resistance beneath microscopically cylindrical copper surfaces was considerably lower than that of rectangular copper surfaces. This is because beneath the cylindrical surface, the enlarged interface contact area facilitates enhanced thermal transport between the interfaces. The computed results of the radial distribution function in the paper also indirectly validate this viewpoint. The magnitude of interfacial thermal resistance for different APG layers was influenced by the coupling effect of intermolecular forces and the layered stacking structure of APG. The interfacial thermal resistance under the condition of three layers of APG reaches its minimum value, which is 2.2 × 10^-9 (K m² W^-1). Furthermore, from the phonon perspective, it is found that the interfacial thermal resistance with different numbers of APG layers is closely related to the localization or delocalization state of phonons. As the number of APG layers increased, the interface thermal resistance showed a trend of initial decrease followed by an increase, this is because the average phonon participation ratio increases and then decreases with the number of APG layers. The average phonon participation ratio reaches its maximum value of 0.45778 under the condition of three layers of APG.