Unveiling the Ultimate Limits of Thermal Conductivity in Nano Structured Low-Dimensional Superlattices Via Large Scale Non-Equilibrium Molecular Dynamics Simulations

Elif Ertekin, University of Illinois at Urbana-Champaign

Usage Details

We will carry out ambitious non-equilibrium molecular dynamics simulations in order to establish the ultimate limits to thermal conductivity attainable in low-dimensional, nanostructured materials. Low-thermal conductivity materials are desirable for a variety of applications, including thermoelectric waste-energy harvesting and thermal insulation. Our comprehensive analysis will span across several length scales, from the ballistic to diffusive transport regime, in order to unveil how heat carrier phonons are scattered by nanoscale morphological features. We will further target establishing the detailed nature of interactions between phonons and defects to enable the design of a new class of thermal materials such as phonon waveguides, filters, and gratings.