Limits to Fourier theory in high thermal conductivity single crystals
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چکیده
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Spectral method for thermal conductivity calculations
We discuss several post-processing issues in molecular dynamics (MD) calculation of lattice thermal conductivity using the Green–Kubo formula. For crystals with high thermal conductivity such as SiC, converting the MD raw data on heat current fluctuations into thermal conductivity result is non-trivial. One can accelerate the process using Fast Fourier Transform and the spectral method. A few m...
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