Thermal conductivity reduction through isotope substitution in nanomaterials: predictions from an analytical classical model and nonequilibrium molecular dynamics simulations

We introduce an analytical model to rapidly determine the thermal conductivity reduction due to mass disorder in nanomaterials. Although this simplified classical model depends only on the masses of the different atoms, it adequately describes the changes in thermal transport as the concentrations of these atoms vary. Its predictions compare satisfactorily with nonequilibrium molecular dynamics simulations of the thermal conductivity of (14)C-(12)C carbon nanotubes as well as with previous simulations of other materials. We present it as a simple tool to quantitatively estimate the thermal conductivity decrease that is induced by isotope substitution in various materials.