湖南文理学院学报（自然科学版）
湖南文理學院學報（自然科學版）
호남문이학원학보（자연과학판）
JOURNAL OF HUNAN UNIVERSITY OF ARTS AND SCIENCE(SCIENCE AND TECHNOLOGY)
2014年
2期
40-46,51
,共8页
表面偏析%Fe3Al合金%Monte Carlo模拟
錶麵偏析%Fe3Al閤金%Monte Carlo模擬
표면편석%Fe3Al합금%Monte Carlo모의
surface segregation%Fe3Al alloy%Monte Carlo simulation
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。
應用改進分析型EAM理論和Monte Carlo方法模擬研究瞭溫度從700～1400 K時Fe 3 Al閤金(100)和(110)麵的錶麵成分和剖麵成分分佈情況，髮現在閤金不同的錶麵方嚮， Al在錶麵偏析， Fe在次錶麵偏析，剖麵成分呈振盪分佈。在(100)方嚮，模擬髮現Fe 3 Al閤金高溫時髮生有序-無序轉變。在(110)方嚮髮現溫度較高時計算的錶麵Al含量比實驗測量值低，溫度較低時計算結果與實驗結果符閤得很好。
응용개진분석형EAM이론화Monte Carlo방법모의연구료온도종700～1400 K시Fe 3 Al합금(100)화(110)면적표면성분화부면성분분포정황，발현재합금불동적표면방향， Al재표면편석， Fe재차표면편석，부면성분정진탕분포。재(100)방향，모의발현Fe 3 Al합금고온시발생유서-무서전변。재(110)방향발현온도교고시계산적표면Al함량비실험측량치저，온도교저시계산결과여실험결과부합득흔호。
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.
