Molecular dynamics study of thermal transport across grain boundaries in silicon carbide nanorod

The thermal transport behaviors of $⟨011⟩$ Σ3, Σ9 and Σ11 grain boundaries (GBs) in silicon carbide nanorod are investigated by using nonequilibrium molecular dynamics (NEMD) simulation. Temperature changes suddenly at the boundaries if a constant heat flux is assumed. The thermal conductance of these GBs is found several times larger than that of interfaces of other materials previously reported. Furthermore the interfacial thermal resistance increases with elevated temperature above 500 K. Our results give theoretical guidance to understand the underlying thermal transport mechanism in silicon carbide, and may be helpful to design silicon carbide materials for high temperature applications. (paper)