AN INVESTIGATION OF THERMAL CONDUCTIVITY OF SILICON AS FUNCTIONS OF ISOTOPE CONCENTRATION BY MOLECULAR DYNAMICS

摘要

Thermal conductivity of solid silicon as functions of the mole fraction of isotopes was investigated by molecular dynamics. The thermal conductivity of isotope-silicon was calculated by using an empirical potential of Stillinger-Weber potential. We employed equilibrium molecular dynamics based on Green-Kubo's formula in which the autocorrelation function of heat flux was integrated as a function of duration time. The results of calculation showed that thermal conductivity of mixed isotope-silicon is smaller than that of pure isotope silicon. The results also showed that a pure isotope with a light mass has a large thermal conductivity of silicon.