Fe_3Al合金表面偏析的Monte Carlo模拟研究  

Monte Carlo simulation of the surface segregation of Fe_3Al alloy

作　　者：邓辉球[1] 

机构地区：[1]湖南大学应用物理系,湖南长沙410082

出　　处：《湖南文理学院学报（自然科学版）》2014年第2期40-46,51,共8页Journal of Hunan University of Arts and Science(Science and Technology)

基　　金：湖南省自然科学基金资助项目(03JJY3011)

摘　　要：应用改进分析型EAM理论和Monte Carlo方法模拟研究了温度从700～1 400 K时Fe3Al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Fe3Al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 Fe3Al 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 Fe3Al（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.

关 键 词：表面偏析 FE3AL合金 MONTE CARLO模拟 

分 类 号：TG146.3[一般工业技术—材料科学与工程] O485[金属学及工艺—金属材料]