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Thermal conductivity of diamond and related materials from molecular dynamics simulations

Che, Jianwei and Çağin, Tahir and Deng, Weiqiao and Goddard, William A., III (2000) Thermal conductivity of diamond and related materials from molecular dynamics simulations. Journal of Chemical Physics, 113 (16). pp. 6888-6900. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:CHEjcp00

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Abstract

Based on the Green–Kubo relation from linear response theory, we calculated the thermal current autocorrelation functions from classical molecular dynamics (MD) simulations. We examined the role of quantum corrections to the classical thermal conduction and concluded that these effects are small for fairly harmonic systems such as diamond. We then used the classical MD to extract thermal conductivities for bulk crystalline systems. We find that (at 300 K) 12C isotopically pure perfect diamond has a thermal conductivity 45% higher than natural (1.1% 13C) diamond. This agrees well with experiment, which shows a 40%–50% increase. We find that vacancies dramatically decrease the thermal conductivity, and that it can be described by a reciprocal relation with a scaling as n<sub>v</sub><sup>-alpha</sup>, with alpha= 0.69±0.11 in agreement with phenomenological theory (alpha= 1/2 to 3/4). Such calculations of thermal conductivity may become important for describing nanoscale devices. As a first step in studying such systems, we examined the mass effects on the thermal conductivity of compound systems, finding that the layered system has a lower conductivity than the uniform system.


Item Type:Article
Additional Information:©2000 American Institute of Physics. (Received 25 January 2000; accepted 25 July 2000) This research was initiated with funds from a grant from NASA (Computational Nanotechnology) and continued with funds from a grant from DOE-ASCI-ASAP. The facilities of the MSC are also supported by grants from BP Amoco, NSF (CHE 95-12279), ARO-MURI, ARO-DURIP, AROASSERT, Beckman Institute, Seiko-Epson, Exxon, Avery-Dennison Corp., Chevron Corp., Dow, 3M, and Asahi Chemical.
Subject Keywords:diamond; thermal conductivity; digital simulation; vacancies (crystal); Green's function methods; isotope effects
Record Number:CaltechAUTHORS:CHEjcp00
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:CHEjcp00
Alternative URL:http://dx.doi.org/10.1063/1.1310223
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:2095
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:07 Mar 2006
Last Modified:26 Dec 2012 08:47

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