Atomistic and experimental study on thermal conductivity of bulk and porous cerium dioxide.

Cerium dioxide (CeO) is a surrogate material for traditional nuclear fuels and an essential material for a wide variety of industrial applications both in its bulk and nanometer length scale. Despite this fact, the underlying physics of thermal conductivity (k), a crucial design parameter in industrial applications, has not received enough attention. In this article, a systematic investigation of the phonon transport properties was performed using ab initio calculations unified with the Boltzmann transport equation.