MP-3 分子動力学法を用いたシリコン結晶のフォノン輸送解析(ポスターセッション)

概要

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Heat conduction phenomenon in the nano scale solid materials cannot be described by the Fourier law and requires microscopic description in terms of phonon transport. In this study, behaviors of phonons in the silicon have been studied by molecular dynamics and lattice dynamics methods. The phonon relaxation time has been calculated from molecular trajectories through two different ways: Normal Mode Projection and Spectral Energy Density. We find that two methods of relaxation time calculations obtain almost the same results in spite of difference in the underlying theories. With the obtained phonon relaxation time, we have quantified the contribution from each mode to the overall thermal conductivity. In addition, we have quantified contributions to thermal conductivity from phonons with different mean free paths in order to analyze the size effect of heat conduction.
一般社団法人日本機械学会の論文
2011-09-25