A Modified Thermal Boundary Resistance Model for FCC Structures

• 1、Department of Mechanical Engineering, Southeast University

Abstract：A modified lattice-dynamical (MLD) model is proposed to calculate the thermal boundary resistance (TBR) at the interface between two fcc lattices. The nonequilibrium molecular dynamics (NEMD) simulation is employed to verify the theoretical calculation. In our physical model, solid crystal argon is set at the left side and the right side structure properties are tunable by setting the atomic mass and the interactive energy strength among atoms with different values. In the case of mass mismatch, the predictions of the lattice-dynamical (LD) model and the diffuse mismatch model (DMM) based on the detailed phonon dispersion agree well with the NEMD simulation at low and high temperatures, respectively. The MLD model, considering a partially specular and partially diffuse phonon scattering, can explain the NEMD simulation well in the whole temperature range. In the case of interactive energy strength mismatch, the difference between the calculations of the LD model and the DMM is not obvious, and both of the two predictions nearly fit with the NEMD simulation. The good agreement between the theoretical calculations and the simulations may be attributed to that phonon scattering mechanisms are dominated by elastic scattering at the perfect interface in our model when the ratio of the Debye temperatures of two lattices on both sides varies in values from 0.3 to 3.

keywords： Thermal Boundary Resistance Lattice-dynamical Calculation Molecular Dynamics Simulation Elastic Scattering of Phonon

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