4047 Monte Carlo Simulation of Crystal Structures of Ni, Fe, Ni-Ti

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  • 4047 モンテカルロ法によるNi,Fe,Ni-Tiの結晶構造シミュレーション(G03-8 解析・計算技術,G03 材料力学)

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The purpose of this study is to examine the crystal structure of Ni (FCC), Fe (BCC), Ni-Ti (B2) under the temperatures from 10K to 2000K by Monte Carlo method. In the computation the four potential functions such as Lennard-Jones potential, 1NN-MEAM potential, 2NN-MEAM potential, MAEAM potential were applied: As the result, Ni, Fe and Ni-Ti keep its regular structures under equilibrium at low temperature and these structures are distorted at high temperature. On the calculation using by L-J potential the potential energy of Ni, Fe and Ni-Ti under equilibrium increases with the increase of the temperature. Although the potential energy of Ni estimated using by MAEAM exhibited the former tendency, the potential energy at 500K exhibited the minimum.

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