Effect of the orientation of doped nanoparticles on thermal transportation of a solid: A molecular dynamics study

Abstract

Interstitial phenomena like different types of atoms, doping and their orientation in nano scale influence the heat transfer and these effects become very significant with the reduction of material size. Non equilibrium Molecular Dynamics (NEMD) simulation was employed in this study to understand the effects of interfacial thermal resistance named kapitza resistance on solid. Argon like solid was considered in this study and LJ potential model was employed for the calculation of atomic interaction. Doping of nanoparticles at different orientation was inserted into the solid. From the simulation, it was observed that a large interfacial mismatch due to change in orientation in homogenous solid causes distortion of phonon frequency causing an increase in thermal resistance. The position of doped particles has a profound effect on thermal conductivity of solid. Interfacial atoms positioned perpendicular to heat flow direction causes sharp reduction in thermal conductivity. Phonon scattering at the material i...