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Research Papers: Micro/Nanoscale Heat Transfer

Ab Initio Molecular Dynamics Study of Nanoscale Thermal Energy Transport

[+] Author and Article Information
Tengfei Luo

Department of Mechanical Engineering, Michigan State University, 2555 Engineering Building, East Lansing, MI 48824luotengf@msu.edu

John R. Lloyd

Department of Mechanical and Astronautical Engineering, Naval Postgraduate School, 333 Watkins Hall, Monterey, CA 93943lloyd@egr.msu.edu

J. Heat Transfer 130(12), 122403 (Sep 18, 2008) (7 pages) doi:10.1115/1.2976562 History: Received October 08, 2007; Revised June 05, 2008; Published September 18, 2008

Ab initio molecular dynamics, which employs density functional theory, is used to study thermal energy transport phenomena in nanoscale structures. Thermal equilibration in multiple thin layer structures with thicknesses less than 1 nm per layer is simulated. Different types of layer combinations are investigated. Periodic boundary conditions in all directions are used in all cases. Two neighboring layers are first set to different temperatures using Nosé–Hoover thermostats, and then the process of energy equilibration is simulated with a “free run” (without any thermostat controlling the temperatures). The temperature evolutions in the two neighboring layers are computed. The atomic vibration power spectra are calculated and used to explain the phenomena observed in the simulation.

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Copyright © 2008 by American Society of Mechanical Engineers
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Figures

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Figure 1

Typical energies in a CPMD run

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Figure 2

Material combinations of thin layers ((a) Si–Si, (b) Si–Ge, and (c) Ge–Ge)

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Figure 3

Periodic boundary condition in the Si–Ge system

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Figure 4

Temperature evolutions in the two contacting thin layers (Si–Si): (a) 100 K versus 50 K, (b) 300 K versus 100 K, and (c) 400 K versus 100 K

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Figure 5

Atomic vibration power spectra (Si–Si): (a) 100 K versus 50 K, (b) 300 K versus 100 K, and (c) 400 K versus 100 K

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Figure 6

Temperature evolutions in contacting thin layers (Ge–Ge)

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Figure 7

Atomic vibration power spectra (Ge–Ge)

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Figure 8

Temperature evolutions in the two contacting thin layers (Si–Ge): (a) 100 K versus 50 K, (b) 50 K versus 100 K, (c) 700 K versus 450 K, and (d) 1000 K versus 500 K

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Figure 9

Atomic vibration power spectra (Si–Ge): (a) 100 K versus 50 K, (b) 50 K versus 100 K, (c) 700 K versus 450 K, and (d) 1000 K versus 500 K

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