Molecular Dynamics Study of Heat Conduction in Solid Materials

概要

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Using the molecular dynamics method, the process of heat conduction in solid materials has been numerically studied for the configuration of lattice particles having the Lennard-Jones (12-6) potential. Under the condition of constant heat flux, the temperature distributions through the conduction layer are calculated with changing the amount of heat flux, layer temperature and layer thickness of the lattice particles, and the lattice configuration including defects. If averaged over sufficiently long time intervals, the molecular process of heat conduction exhibits the same features of Fourier's law as the macroscopic heat conduction. For less than four particle layers, the boundary conditions take part in the process of heat conduction, changing the relationships of the heat flux to the temperature gradient. Increasing the average temperature of the lattice particles deteriorates the heat transfer through the particle layer due to the increase in the temperature fluctuation of the particles. Lattice defects also greatly resist heat conduction, being associated with a large temperature gap across the defect.
一般社団法人日本機械学会の論文
1994-02-15