Tai-Ming Chang1, Chien-Chou Weng1, Mei-Jiau Huang1,2, Chun-KaiLiu2, Chih-Kuang Yu2
CMES-Computer Modeling in Engineering & Sciences, Vol.50, No.1, pp. 47-66, 2009, DOI: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… More >
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