617 熱伝導の異方性に関する分子動力学シミュレーション(GS-6 熱工学(シミュレーション))

概要

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Anisotropy of heat conduction is investigated by molecular dynamics method. Perfect crystal of fcc crystal is arranged in 4 different orientations, with which <100>, <110>, <12^^-1> and <111> directions are chosen as the heat conduction direction. Lennard-Jones potential function is employed as the interatomic potential, and periodic boundary condition is applied in all directions. A certain amount of energy is supplied in the central region while the side regions are kept at a constant temperature thorough the simulation. After a period of relaxation, the heat supplied in the central region flows through the middle regions toward side regions, and thermal conductivity is evaluated by the relation between the heat flow and temperature gradient at the equilibrium state. As a result, it was revealed that <111><110>, <12^^-1> and <100> directions has high thermal conductivity in this order, and the anisotropy is discussed by interatomic correlation function.
2001-03-16