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The Temperature-Quantum-Correction Effect on the MD-Calculated Thermal Conductivity of Silicon Thin Films

Tai-Ming Chang1, Chien-Chou Weng1, Mei-Jiau Huang1,2, Chun-KaiLiu2, Chih-Kuang Yu2
Department of Mechanical Engineering, National Taiwan University, Taipei, Taiwan
Electronics & Optoelectronics Research Laboratories, Industrial Technology Research Institute,Taiwan

Computer Modeling in Engineering & Sciences 2009, 50(1), 47-66. https://doi.org/10.3970/cmes.2009.050.047

Abstract

We employ the non-equilibrium molecular dynamics (NEMD) simulation to calculate the in-plane thermal conductivity of silicon thin films of thickness 2.2nm and 11nm. To eliminate the finite-size effect, samples of various lengths are simulated and an extrapolation technique is applied. To perform the quantum correction which is necessary as the MD simulation temperature is lower than Debye temperature, the confined phonon spectra are obtained in advance via the EMD simulations. The investigation shows the thermal conductivities corrected based on the bulk and thin-film phonon densities of states are very close and they agree excellently with the theoretical predictions of a certain surface roughness. Those uncorrected or corrected by the Debye DOS on the other hand fail in capturing the variation trend of the thermal conductivity against the temperature.

Keywords

Non-equilibrium Molecular Dynamics, Lattice thermal conductivity, Silicon thin film, Finite-size effect, Quantum correction.

Cite This Article

Chang, T., Weng, C., Huang, M., , C., Yu, C. (2009). The Temperature-Quantum-Correction Effect on the MD-Calculated Thermal Conductivity of Silicon Thin Films. CMES-Computer Modeling in Engineering & Sciences, 50(1), 47–66.



This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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