Study of Interface Roughness Influence on Thermal Resistance Across Double-Layered Films by Molecular Dynamics Simulation

This study investigates the rough interface influence on the thermal resistance across double-layered thin films using Non-Equilibrium Molecular Dynamics (NEMD) with Lennard-Jones potential. Layer A is solid argon with face-centered structure. Layer B is obtained by changing atomic mass only. When each contacting atomic plane from the two layers has the same kind of atoms a flat interface is formed. When all the atoms in the nearest atomic plane to the interface in layer A are replaced with atom B and all the atoms in the nearest atomic plane to the interface in layer B are substituted by atoms A “rough interface” is obtained. Under flat and interface conditions the temperature profile, vibration amplitude and structure factor are studied to exhibit the roughness effect. It is found that the rough interface can effectively reduce the normal thermal resistance caused by the mismatch of the two dissimilar materials. This result suggests a possibility to control the thermal conductivity of the double-layered structure by engineering its interface condition.