Thermal Conductance of Graphene-Titanium Interface: A Molecular Simulation

Abstract

Titanium is a commonly used material in aviation, aerospace, and military applications, due to the outstanding mechanical properties of titanium and its alloys. However, its relatively low thermal conductivity restricts its extended usage. The use of graphene as a filler shows great potential for the enhancement of thermal conductivity in titanium-based metal-matrix composites (MMCs). We used classical molecular dynamics (MD) simulation methods to explore the thermal conductance at the titanium–graphene (Ti/Gr) interface for its thermal boundary conductance, which plays an important role in the thermal properties of Ti-based MMCs. The effects of system size, layer number, temperature, and strain were considered. The results show that the thermal boundary conductance (TBC) decreases with an increasing layer number and reaches a plateau at n = 5. TBC falls under tensile strain and, in turn, it grows with compressive strain. The variation of TBC is explained qualitatively by the interfacial atomic vibration coupling factor. Our findings also provide insights into ways to optimize future thermal management based on Ti-based MMCs materials.

Insights into Interfacial Thermal Resistance in Bi2Te3/Graphene Composites for Thermoelectric Applications

“…As defects changed the cross-plane phonon of graphene, leading to stronger cross-plane phonon coupling between graphene and Bi 2 Te 3 , the ITR decreases, or in other words, the interfacial thermal conductance increases. Defects in graphene resulting in increased interfacial thermal conductance was also observed in previous studies of graphene/MoS 2 , 37 graphene/h-BN, 45 and graphene/metal 35,46 interfaces.…”

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

“…Since graphene also has much greater current density and thermal conductivity values than copper, copper overcomes this issue and provides the characteristics and opportunities to deliver the required thermal management by incorporating graphene. On the other hand, the orientation of graphene in composites significantly alters the thermal properties of graphenemetal materials, bringing different enhancements in nanocomposites [16][17][18][19][20][21]. Further studies are required to investigate the contribution of graphene to the thermal conductivity of graphene-copper nanomaterials.…”