Abstract
The first non-empirical prediction of lattice thermal conductivity of MgO has been determined using molecular dynamics (MD), a non-empirical ionic model (the Variationally Induced Breathing (VIB) model), and Green-Kubo theory. The computation is first-principles is the sense that no parameters are fit to experiment. Results are presented at low pressure as a function of temperature, and for 2500K for pressures to 290 GPa. We find an unexpectedly small pressure effect at small compressions, perhaps due to saturation of thermal conductivity at the high temperatures due to the small mean free path. At higher pressure expected behavior is found.
