Thermal transport property of Ge34 and d-Ge investigated by molecular dynamics and the Slack's equation

doi:10.1088/1674-1056/19/7/076501

中国物理B ›› 2010, Vol. 19 ›› Issue (7): 76501-076501.doi: 10.1088/1674-1056/19/7/076501

Thermal transport property of Ge₃₄ and d-Ge investigated by molecular dynamics and the Slack's equation

王汉夫, 禇卫国, 郭延军, 金灏

National Center for Nanoscience and Technology of China, Beijing 100190, China

修回日期:2009-12-25 出版日期:2010-07-15 发布日期:2010-07-15
基金资助:
Project supported by the Knowledge Innovation Program of the Chinese Academy of Sciences (Grant No. KJCX2-YW-H20).

Thermal transport property of Ge₃₄ and d-Ge investigated by molecular dynamics and the Slack's equation

Wang Han-Fu(王汉夫)^†, Chu Wei-Guo(禇卫国)^‡, Guo Yan-Jun(郭延军), and Jin Hao(金灏)^*

National Center for Nanoscience and Technology of China, Beijing 100190, China

Revised:2009-12-25 Online:2010-07-15 Published:2010-07-15
Supported by:
Project supported by the Knowledge Innovation Program of the Chinese Academy of Sciences (Grant No. KJCX2-YW-H20).

摘要/Abstract

摘要： In this study, we evaluate the values of lattice thermal conductivity $\kappa_{\rm L}$ of type II Ge clathrate (Ge₃₄) and diamond phase Ge crystal (d-Ge) 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 $\kappa_{\rm L}$ value of d-Ge is about several times larger than that of Ge₃₄.

Abstract: In this study, we evaluate the values of lattice thermal conductivity $\kappa_{\rm L}$ of type II Ge clathrate (Ge₃₄) and diamond phase Ge crystal (d-Ge) 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 $\kappa_{\rm L}$ value of d-Ge is about several times larger than that of Ge₃₄.

Key words: clathrate, thermal conductivity, molecular dynamics simulation, the Slack's equation

中图分类号: (Nonelectronic thermal conduction and heat-pulse propagation in solids;thermal waves)

66.70.-f

65.40.G- (Other thermodynamical quantities) 63.20.-e (Phonons in crystal lattices)

王汉夫, 禇卫国, 郭延军, 金灏. Thermal transport property of Ge₃₄ and d-Ge investigated by molecular dynamics and the Slack's equation[J]. 中国物理B, 2010, 19(7): 76501-076501.

Wang Han-Fu(王汉夫), Chu Wei-Guo(禇卫国), Guo Yan-Jun(郭延军), and Jin Hao(金灏). Thermal transport property of Ge₃₄ and d-Ge investigated by molecular dynamics and the Slack's equation[J]. Chin. Phys. B, 2010, 19(7): 76501-076501.

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Thermal transport property of Ge₃₄ and d-Ge investigated by molecular dynamics and the Slack's equation

Thermal transport property of Ge₃₄ and d-Ge investigated by molecular dynamics and the Slack's equation

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