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

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.

Keywords: clathrate thermal conductivity molecular dynamics simulation the Slack's equation

Revised: 25 December 2009
Accepted manuscript online:

PACS:	66.70.-f	(Nonelectronic thermal conduction and heat-pulse propagation in solids;thermal waves)
	65.40.G-	(Other thermodynamical quantities)
	63.20.-e	(Phonons in crystal lattices)

Fund: Project supported by the Knowledge Innovation Program of the Chinese Academy of Sciences (Grant No. KJCX2-YW-H20).

Cite this article:

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 2010 Chin. Phys. B 19 076501

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

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