Enhanced heat transfer through filler-polymer interface by surface-coupling agent in heat-dissipation material: A non-equilibrium molecular dynamics study

• Published in: Journal of applied physics Vol. 114; no. 19
• Main Authors: Tanaka, Kouichi, Ogata, Shuji, Kobayashi, Ryo, Tamura, Tomoyuki, Kitsunezuka, Masashi, Shinma, Atsushi
• Format: Journal Article
• Language: English
• Published: Melville American Institute of Physics 21.11.2013
• Subjects: ALUMINIUM OXIDES; Aluminum oxide; Applied physics; Bisphenol A; CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; COMPOSITE MATERIALS; Computer simulation; COUPLING; Coupling (molecular); Coupling agents; DENSITY FUNCTIONAL METHOD; Electronic components; Electronic packaging; ENERGY LOSSES; EPOXIDES; Equilibrium; Fillers; HEAT; HEAT TRANSFER; Molecular dynamics; MOLECULAR DYNAMICS METHOD; Polymer matrix composites; POLYMERS; Resistance; SIMULATION; THERMAL CONDUCTIVITY; THERMAL DIFFUSIVITY; Thermal resistance
• ISSN: 0021-8979; 1089-7550
• DOI: 10.1063/1.4831946

Developing a composite material of polymers and micrometer-sized fillers with higher heat conductance is crucial to realize modular packaging of electronic components at higher densities. Enhancement mechanisms of the heat conductance of the polymer-filler interfaces by adding the surface-coupling agent in such a polymer composite material are investigated through the non-equilibrium molecular dynamics (MD) simulation. A simulation system is composed of α-alumina as the filler, bisphenol-A epoxy molecules as the polymers, and model molecules for the surface-coupling agent. The inter-atomic potential between the α-alumina and surface-coupling molecule, which is essential in the present MD simulation, is constructed to reproduce the calculated energies with the electronic density-functional theory. Through the non-equilibrium MD simulation runs, we find that the thermal resistance at the interface decreases significantly by increasing either number or lengths of the surface-coupling molecules and that the effective thermal conductivity of the system approaches to the theoretical value corresponding to zero thermal-resistance at the interface. Detailed analyses about the atomic configurations and local temperatures around the interface are performed to identify heat-transfer routes through the interface.