多元合金团簇构型优化的研究

Geometry optimization of multi-component alloy clusters

为了研究多元合金基体的稳定性,探讨了获得多元合金团簇平衡几何构型的途径,根据随机行走思想编写了多元合金构型优化的计算程序,并铸造了3种合金样品,其基体成分分别为Fe7Cr0.68Mn2.0V1.47Ni1.37Si0.7C,Fe8Cr0.74Mn2.3V1.45Ni1.55Si0.5C,Fe7Cr0.80Mn1.86V1.47Ni1.47Si0.8C,研究了这3种Fe基多元合金奥氏体基体的稳定性及平衡几何构型.计算结果表明:合金1的奥氏体基体最稳定,合金3的奥氏体基体最不稳定,最容易转变成马氏体,与X射线衍射结果一致.

To study the stability of the multi-composition alloy matrix, the approaches were discussed for obtaining the equilibrium geometry（EG） of multi-composition alloy clusters（MCACs）. A program to obtain the EG of MCACs was designed by random walk method. By the program, the calculational time is remarkably short, so it is a simple and feasible method. Three kinds of alloy samples were cast, and the compositions of matrix were Fe7Cr0.68Mn2.0V1.47Ni1. 37Si0.7C （ alloyl ）, Fe8Cr0.74Mn2.3V1.45Ni1.55Si0.5C （ alloy2 ）, and Fe7Cr0.80Mn1. 86V1.47Ni1.47Si0.8C （alloy3）, respectively. The stability and the EG of the three kinds of Fe-based MCACs austenitic matrix were studied. The results showed that： austenitic matrix of the alloyl was the most stable; the austenitic matrix of the alloy3 was the most instable, and it could transform into martensite easily. The calculation results agree with the X-Ray diffraction experimental results.