面心立方格子における熱伝導の異方性に関する分子動力学シミュレーション

概要

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Molecular dynamics simulation is carried out to investigate the anisotropy of heat conduction in fcc crystal. Here the heat is forced to flow into four different directions ; <100>, <110>, <12^^-1>and <111>by arranging the unit cells in corresponding directions, while atoms are disposed on the lattice point of fcc crystal. Lennard-Jones potential function is employed and periodic boundary conditions are imposed on all directions. A certain amount of energy is supplied to the central region and temperature on the side regions are kept constant. After a period in equilibrium state, heat supplied at the central region flows continuously to the side region. Then the thermal conductivity is evaluated by two ways: one is based on conventional Fourier's law and the other is energy transportation per atom. As a result, <111>, <12^^-1>,<110> and <100> directions are revealed to have the higher heat conductivity in this sequence. One of the factors affecting the anisotropy is explained by interatomic correlation function of heat flow per atom.
2001-04-25