Thermal Conductance of Graphene-Titanium Interface: A Molecular Simulation

Area of Science:

• Materials Science
• Nanotechnology
• Computational Physics

Background:

• Titanium alloys are crucial in aerospace and military applications due to superior mechanical properties.
• Low thermal conductivity of titanium limits its use in applications requiring efficient heat dissipation.
• Graphene integration into titanium-based metal-matrix composites (MMCs) presents a promising solution for thermal enhancement.

Purpose of the Study:

• To investigate the thermal conductance at the titanium-graphene (Ti/Gr) interface using molecular dynamics (MD) simulations.
• To understand the factors influencing thermal boundary conductance (TBC) in Ti-based MMCs.
• To provide insights for optimizing thermal management strategies in advanced materials.

Main Methods:

• Employed classical molecular dynamics (MD) simulations to model the Ti/Gr interface.
• Systematically analyzed the impact of system size, graphene layer number, temperature, and mechanical strain on TBC.
• Utilized the interfacial atomic vibration coupling factor to qualitatively explain observed TBC variations.

Main Results:

• Thermal boundary conductance (TBC) decreases as the number of graphene layers increases, stabilizing at five layers.
• TBC is reduced under tensile strain and increased under compressive strain.
• Interfacial atomic vibration coupling is identified as a key factor influencing TBC.

Conclusions:

• Graphene significantly influences the thermal properties of titanium-based MMCs.
• The number of graphene layers and applied strain are critical parameters for tuning TBC.
• Findings offer a pathway for designing enhanced thermal management solutions using Ti-based MMCs.