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Molecular dynamics simulations for the prediction of thermal conductivity of bulk silicon and silicon nanowires: Influence of interatomic potentials and boundary conditions
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10.1063/1.3615826
/content/aip/journal/jap/110/3/10.1063/1.3615826
http://aip.metastore.ingenta.com/content/aip/journal/jap/110/3/10.1063/1.3615826

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Phonon dispersion curves using the 2NN MEAM potential for bulk silicon (experimental, see Ref. 31).

Image of FIG. 2.
FIG. 2.

(Color online) Phonon dispersion curves using the SW and 1NN MEAM potentials for bulk silicon (experimental, see Ref. 31).

Image of FIG. 3.
FIG. 3.

(Color online) Phonon dispersion curves using the Tersoff II and Tersoff III potentials for bulk silicon (experimental, see Ref. 31).

Image of FIG. 4.
FIG. 4.

(Color online) Thermal conductivity as a function of temperature for SW potential, Tersoff III, and 2NN MEAM at 500, 700, and 950 K. These values are compared to the experimental values (Ref. 36), the predicted values of isotopically pure silicon by Kazan et al. (Ref. 33), and the values obtained by Schelling et al. (Ref. 22) using the SW potential.

Image of FIG. 5.
FIG. 5.

(Color online)Cross-section configurations used to simulate the thermal conductivity of silicon nanowires. Configuration (a) potential wall, (b) fixed silicon atoms in all directions, and (c) free boundary conditions in x ((100) direction) and y ((010) direction) directions.

Image of FIG. 6.
FIG. 6.

(Color online)Thermal conductivity as a function of nanowire length for different potentials and different configurations at a mean temperature of 300 K and cross-section of 4.34 nm.

Image of FIG. 7.
FIG. 7.

(Color online)Thermal conductivity as a function of cross-section width for different potentials and different configurations at a mean temperature of 300 K and a fixed length of 11 nm.

Tables

Generic image for table
Table I.

Number of time steps required to reach the steady state (N s ) and for the statistics (N e ) for the smallest (2.17 nm of cross-section width and 10.86 nm of length) and the largest (4.34 nm of cross-section width and length of 27.15 nm) used to simulate heat transfer.

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/content/aip/journal/jap/110/3/10.1063/1.3615826
2011-08-08
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics simulations for the prediction of thermal conductivity of bulk silicon and silicon nanowires: Influence of interatomic potentials and boundary conditions
http://aip.metastore.ingenta.com/content/aip/journal/jap/110/3/10.1063/1.3615826
10.1063/1.3615826
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