应用改进分析型EAM理论和Monte Carlo方法模拟研究了温度从700～1400 K时Fe 3 Al合金(100)和(110)面的表面成分和剖面成分分布情况，发现在合金不同的表面方向， Al在表面偏析， Fe在次表面偏析，剖面成分呈振荡分布。在(100)方向，模拟发现Fe 3 Al合金高温时发生有序-无序转变。在(110)方向发现温度较高时计算的表面Al含量比实验测量值低，温度较低时计算结果与实验结果符合得很好。%The surface segregation of Fe 3 Al alloy is simulated with our modified analytic EAM potential and Monte Carlo simulation in the present paper. The surface compositions and composition depth profiles of Fe 3 Al (100) and (110) faces are simulated at the temperature ranging from 700 K to 1 400 K. The results show that the topmost layers are enriched with Al, the sub-surfaces are enriched with Fe, and the Al concentration oscillates toward the bulk value. An order-disorder transition in the (100) orientation is observed at high temperatures, which is in good agreement with the Fe-Al phase diagram. The amount of Al segregation in the (110) orientation is lower than the experimental values at high temperatures. The above results are in good agreement with the available experimental data at low temperatures.
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