Abstract
Thermal conductivity of solid germanium as a function of the mole fraction of isotopes was estimated semi-quantitatively by using equilibrium molecular dynamics. The thermal conductivity of isotope-germanium was calculated by using an empirical potential of Stillinger–Weber potential. We employed the 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-germanium with large difference of mass is smaller than that with small mass difference, which is similar to experimental results.
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