Vibrational mean free paths and thermal conductivity of amorphous silicon from non-equilibrium molecular dynamics simulations

Autor:	Sääskilahti, K., Oksanen, J., Tulkki, J., McGaughey, A. J. H., Volz, S.
Rok vydání:	2016
Předmět:	Physics - Computational Physics Condensed Matter - Disordered Systems and Neural Networks
Druh dokumentu:	Working Paper
Popis:	The frequency-dependent mean free paths (MFPs) of vibrational heat carriers in amorphous silicon are predicted from the length dependence of the spectrally decomposed heat current (SDHC) obtained from non-equilibrium molecular dynamics simulations. The results suggest a (frequency)$^{-2}$ scaling of the room-temperature MFPs below 5 THz. The MFPs exhibit a local maximum at a frequency of 8 THz and fall below 1 nm at frequencies greater than 10 THz, indicating localized vibrations. The MFPs extracted from sub-10 nm system-size simulations are used to predict the length-dependence of thermal conductivity up to system sizes of 100 nm and good agreement is found with separate molecular dynamics simulations. Weighting the SDHC by the frequency-dependent quantum occupation function provides a simple and convenient method to account for quantum statistics and provides reasonable agreement with the experimentally-measured trend and magnitude. Comment: 6 pages, 5 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1605.08925 Zobrazit plný text záznamu View this record from Arxiv