In this study, we evaluate the values of lattice thermal conductivity κL of type Ⅱ Ge clathrate （Ge34） and diamond phase Ge crystal （d-Ce） with the equilibrium molecular dynamics （EMD） method and the Slack＇s ...In this study, we evaluate the values of lattice thermal conductivity κL of type Ⅱ Ge clathrate （Ge34） and diamond phase Ge crystal （d-Ce） with the equilibrium molecular dynamics （EMD） method and the Slack＇s equation. The key parameters of the Slack＇s equation are derived from the thermodynamic properties obtained from the lattice dynamics （LD） calculations. The empirical Tersoff＇s potential is used in both EMD and LD simulations. The thermal conductivities of d-Ge calculated by both methods are in accordance with the experimental values. The predictions of the Slack＇s equation are consistent with the EMD results above 250 K for both Ge34 and d-Ge. In a temperature range of 200-1000 K, the κL value of d-Ge is about several times larger than that of Ge34.展开更多
基金supported by the Knowledge Innovation Program of the Chinese Academy of Sciences (Grant No. KJCX2-YW-H20)
文摘In this study, we evaluate the values of lattice thermal conductivity κL of type Ⅱ Ge clathrate （Ge34） and diamond phase Ge crystal （d-Ce） with the equilibrium molecular dynamics （EMD） method and the Slack＇s equation. The key parameters of the Slack＇s equation are derived from the thermodynamic properties obtained from the lattice dynamics （LD） calculations. The empirical Tersoff＇s potential is used in both EMD and LD simulations. The thermal conductivities of d-Ge calculated by both methods are in accordance with the experimental values. The predictions of the Slack＇s equation are consistent with the EMD results above 250 K for both Ge34 and d-Ge. In a temperature range of 200-1000 K, the κL value of d-Ge is about several times larger than that of Ge34.
