Thermal Conductance of Copper–Graphene Interface: A Molecular Simulation

Abstract

Copper is often used as a heat-dissipating material due to its high thermal conductivity. In order to improve its heat dissipation performance, one of the feasible methods is to compound copper with appropriate reinforcing phases. With excellent thermal properties, graphene has become an ideal reinforcing phase and displays great application prospects in metal matrix composites. However, systematic theoretical research is lacking on the thermal conductivity of the copper–graphene interface and associated affecting factors. Molecular dynamics simulation was used to simulate the interfacial thermal conductivity of copper/graphene composites, and the effects of graphene layer number, atomic structure, matrix length, and graphene vacancy rate on thermal boundary conductance (TBC) were investigated. The results show that TBC decreases with an increase in graphene layers and converges when the number of graphene layers is above five. The atomic structure of the copper matrix affects the TBC, which achieves the highest value with the (011) plane at the interface. The length of the copper matrix has little effect on the TBC. As the vacancy rate is between 0 and 4%, TBC increases with the vacancy rate. Our results present insights for future thermal management optimization based on copper matrix composites.

The Effect of Copper–Graphene Composite Architecture on Thermal Transport Efficiency

“…This behavior can be explained by the fact that the graphene-copper interfaces act as defects that dissipate heat when encountered. A study [42] delved into the impact of an increasing number of graphene layers on the thermal conductivity of the interface, which aligns with our findings. As the number of graphene layers in the crystal increases, the number of defects also increases, and it is natural that the thermal conductivity will deteriorate.…”

Thermal transport across the CoSb3–graphene interface

“…39 The computed result of decreasing interfacial thermal conductance of the CoSb 3 -graphene system with the increasing number of graphene layers is in an agreement with that of the gold-graphene and copper-graphene system. 36,40 The interfacial thermal conductance decreased with an increase in the number of graphene layers and converged when the number of graphene layers exceeded a certain value.…”

Understanding neural network tuned Langevin thermostat effect on predicting thermal conductivity of graphene-coated copper using nonequilibrium molecular dynamics simulations

“…Incorporating graphene with metals can mitigate performance losses and failure in thermal applications [10,11]. Among metals, due to copper having excellent electrical and thermal properties and being inexpensive, it has long been extensively used since it is one of the best metallic, electrical, and thermally conductive materials [12][13][14]. Moreover, nano-scaled copper is used inside electronic devices such as computers and wearable technological equipment for faster data transmission, efficient energy distribution, and current flow in next-generation conductors and chips.…”

“…In addition to graphene's contribution to the structure's shape, the results showed that structural rearrangement significantly improves the strength and durability of the nanocomposites. The interfacial thermal conductivity of copper-graphene using the non-equilibrium molecular dynamics (NEMD) simulations method was studied to investigate the effects of graphene, sizes, and vacancy rate [14]. They obtained that the interfacial thermal conductivity decreases with the number of graphene and increases with the defect density of graphene up to 3.5%.…”