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TECHNICAL PAPERS: Microscale Heat Transfer

Interface and Strain Effects on the Thermal Conductivity of Heterostructures: A Molecular Dynamics Study

[+] Author and Article Information
Alexis R. Abramson, Chang-Lin Tien, Arun Majumdar

Department of Mechanical Engineering, University of California, Berkeley, CA 94720-1740

J. Heat Transfer 124(5), 963-970 (Sep 11, 2002) (8 pages) doi:10.1115/1.1495516 History: Received September 24, 2001; Revised May 13, 2002; Online September 11, 2002
Copyright © 2002 by ASME
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References

Figures

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Schematic of molecular dynamics simulation cell
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One-dimensional temperature distribution from an MD simulation of a bi-material film composed of 16 unit cells Kr (solid diamond) adjacent to 16 unit cells Ar (solid circle). The temperature jump indicates the presence of interfacial thermal resistance. The inset illustrates the instantaneous and best-fit slopes of the lines corresponding to the two materials normalized using the best-fit slope of Kr.
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Effective thermal conductivity of strained bi-material Kr/Ar films as a function of increasing thickness (solid square) and compared with thin film average (solid circle). Note m=n.
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Effective thermal conductivity of strained bi-material Kr/Ar films as a function of individual film thickness ratio, but the same overall thickness (solid square) and compared with thin film average (solid circle). Note n=24−m.
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Effective thermal conductivity of simple asymmetrically strained superlattices as a function of numbers of interfaces per unit thickness (solid square) and compared with thin film average (solid circle)
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(a) initial and (b) final positions of Kr (light circles) and Ar (dark circles) atoms for a molecular dynamics simulation of a bi-material film with a semi-coherent or relaxed interface. The initial conditions are set to the exact lattice parameters of Kr and Ar. After the simulation, the atoms rearranged themselves such that the lattice parameter at the interface is approximately the average of aKr and aAr. The interatomic distance grows smaller for the Ar atoms and larger for the Kr atoms away from the interface.
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Effective thermal conductivity of bi-material Kr/Ar films as a function of overall thickness (thickness ratio=1) for strained (solid square), relaxed (solid triangle) and thin film average (solid circle) cases. Note m=n.

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