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Micro/Nanoscale Heat Transfer

Molecular Dynamics Simulations and Kapitza Conductance Prediction of Si/Au Systems Using the New Full 2NN MEAM Si/Au Cross-Potential

[+] Author and Article Information
Carolina Abs da Cruz1

Centre de Thermique de Lyon CETHIL UMR5008, Université de Lyon, INSA de Lyon, CNRS, Université Lyon 1, Lyon F-69621, Francecarolina.abs-da-cruz@insa-lyon.fr

Patrice Chantrenne

Centre de Thermique de Lyon CETHIL UMR5008, Université de Lyon, INSA de Lyon, CNRS, Université Lyon 1, Lyon F-69621, Francecarolina.abs-da-cruz@insa-lyon.fr

Xavier Kleber

MATEIS UMR5510, Université de Lyon, INSA de Lyon, CNRS, Université Lyon 1, Lyon F-69621, France

1

Corresponding author.

J. Heat Transfer 134(6), 062402 (May 02, 2012) (8 pages) doi:10.1115/1.4005746 History: Received November 19, 2010; Accepted October 26, 2011; Published April 30, 2012; Online May 02, 2012

Superlattices made by superposing dielectric and metal nanolayers are of great interest as their small size restricts the thermal energy carrier mean free path, decreasing the thermal conductivity and thereby increasing the thermoelectric figure of merit. It is, therefore, essential to predict their thermal conductivity. Potentials for Au and Si are discussed, and the potential of second nearest-neighbor modified embedded atom method (2NN MEAM) is chosen as being the best for simulating heat transfer in Si/Au systems. Full 2NN MEAM Si/Au cross-potential parameterization is developed, and the results are compared with ab initio calculations to test its ability to reproduce local density approximation (LDA) calculations. Volume-constant (NVT) molecular dynamics simulations are performed to deposit Au atoms on an Si substrate by physical vapor deposition, and the results of the intermixing zone are in good agreement with the Cahn and Hilliard theory. Nonequilibrium molecular dynamics simulations are performed for an average temperature of 300 K to determine the Kapitza conductance of Si/Au systems, and the obtained value of 158 MW/m 2 K is in good agreement with the results of Komarov for Au deposited on isotopically pure Si- 28 and natural Si, with values ranging between 133 and 182 MW/m2 K.

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Copyright © 2012 by American Society of Mechanical Engineers
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References

Figures

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Figure 1

Phonon dispersion curves using 1NN MEAM of Ryu and Lee’s 2NN MEAM potentials for Si (for the experimental results see Ref. [39])

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Figure 2

Phonon dispersion curves using the Baskes’ 1NN MEAM, 2NN MEAM of Ryu and 2NN MEAM of Lee potentials for Au (for the experimental results see Ref. [40])

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Figure 3

Linear thermal expansion for Au using Baskes’ 1NN MEAM, 2NN MEAM of Ryu , and 2NN MEAM of Lee potentials

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Figure 4

Potential energy as a function of the interatomic distance for the full 2NN MEAM Si/Au potential and the ab initio results [19]

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Figure 5

Comparison of the atomic concentration in the surface region predicted by Ryu’s and Cai’s MEAM and the full 2NN MEAM Si/Au potential at 303 K to AES measurements [18]

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Figure 6

Au concentration in the intermixed region for different Au coverages using the full 2NN MEAM Si/Au potential and for 4.68 ML of gold coverage using Ryu’s and Cai’s MEAM

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Figure 7

Smaller and larger configurations used to simulate heat transfer for Si/Au systems

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