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A uniform source-and-sink scheme for calculating thermal conductivity by nonequilibrium molecular dynamics
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10.1063/1.3463699
/content/aip/journal/jcp/133/2/10.1063/1.3463699
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/2/10.1063/1.3463699
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Schematic diagrams of (a) the NEMD simulation system applying the USS scheme and (b) the temperature profile.

Image of FIG. 2.
FIG. 2.

(a) Temperature profiles, (b) heat source and sink densities, and (c) time averaged thermal conductivities for various velocity exchange intervals .

Image of FIG. 3.
FIG. 3.

Dependence of the calculated thermal conductivity on the velocity exchange interval .

Image of FIG. 4.
FIG. 4.

Relation between the heat flux and the temperature gradient. Data are collected from a simulation case with , , and . Error bars denote the standard error of fitting the temperature profile by a least-squares method.

Image of FIG. 5.
FIG. 5.

Dependence of the thermal conductivity on the system size. The cross-hatched block represents the uncertainty of the EMD results by Tretiakov and Scandolo (Ref. 25).

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/content/aip/journal/jcp/133/2/10.1063/1.3463699
2010-07-14
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A uniform source-and-sink scheme for calculating thermal conductivity by nonequilibrium molecular dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/2/10.1063/1.3463699
10.1063/1.3463699
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