Finite size effects in determination of thermal conductivities: Comparing molecular dynamics results with simple models

被引:105
作者
Chantrenne, P
Barrat, JL
机构
[1] Thermal Ctr Lyon, CETHIL, CNRS, UMR 5008, F-69621 Villeurbanne, France
[2] Lab Phys Mat Condensee & Nanostruct, UMR 5586, CNRS, UCBL, F-69622 Villeurbanne, France
来源
JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME | 2004年 / 126卷 / 04期
关键词
heat transfer; molecular dynamics; nanoscale;
D O I
10.1115/1.1777582
中图分类号
O414.1 [热力学];
学科分类号
摘要
The thermal conductivity of nanometric objects or nanostructured materials can be determined using nonequilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate experiment. The "sample" is placed between a hot source and a cold source consisting of thermostatted sets of atoms. The thermal conductivity is obtained from the heat flux crossing the sample and the temperature profile in the system. Simulation results, however exhibit a strong dependence of the thermal conductivity on the sample size. In this paper we discuss the physical origin of this size dependence, by comparing MD results with those obtained from simple models of thermal conductivity based on harmonic theory of solids. A model is proposed to explain the variation of the thermal conductivity with system size.
引用
收藏
页码:577 / 585
页数:9
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