溶融・凝固過程における相変態, 温度および応力の分子動力学シミュレーション

概要

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The coupled mode of phase transformation, temperature variation and induced stress is simulated using the molecular dynamics method. A two-dimensional array of atoms with fcc structure is employed for simplicity, and a Morse-type two-body potential is introduced to evaluate the atomic force. A non dimensional description of the fundamental equation is derived to account for the general material properties. Calculations are made for the region with temperature gradient in the x-direction, while periodic boundary condition is imposed in both directions. Characteristics of the material and parameters such as melting temperature, specific heat and thermal conductivity are first evaluated followed by steady and non-steady state heat conduction problems coupled with induced stresses. Here, emphasis is placed on the effect of the phase transformation depending on the temperature range below or above the melting point. Simulated results of temperature and stresses indicate the practical feature of macroscopic distribution, especially when compared with the solution of the heat conduction equation plotted in non-dimensional form using a Fourier number.
1997-10-25