| Thermal transport property of investigated by molecular Ge34 and d-Ge dynamics and the Slack＇s equation |
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| 引用本文： | 王汉夫,褚卫国,郭延军,金灏.Thermal transport property of investigated by molecular Ge34 and d-Ge dynamics and the Slack＇s equation[J].中国物理 B,2010(7):445-455. |
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| 作者姓名： | 王汉夫 褚卫国 郭延军 金灏 |
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| 基金项目： | Project supported by the Knowledge Innovation Program of the Chinese Academy of Sciences （Grant No. KJCX2-YW-H20）. We would like to thank Prof. Ju Li in Ohio State University, US for kindly allowing us to modify and use the MD code developed by him and his co-workers in this work. |
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| 摘 要： | 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.
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