D104 Calculations of heat conduction reduction in thermoelectric materials using molecular simulations

Abstract

Encouraged by the recent progress in nanostructuring techniques to enhance efficiency of thermoelectrics by reduction of lattice thermal conductivity, we attempt to develop a numerical tool that predicts and evaluates the reduction through characterization of microscopic heat conduction, namely phonon transport properties, based on first-principles. The capabilities and limits of the new framework are discussed, with particular emphasis on effects of alloying and interfaces.