Fe-Al金属间化合物的第一性原理研究综述  

A Review of First-Principles Studies on Fe-Al Intermetallic Compounds

作　　者：陈维铅 喇培清[1] 李亚明[2] 许世鹏[2] CHEN Weiqian;LA Peiqing;LI Yaming;XU Shipeng(State Key Laboratory of Advance Processing and Recycling of Nonferrous metals,Lanzhou University of Technology,Lanzhou 730050,China;Gansu Key Laboratory of SolarPower Generation System,Jiuquan Vocational and Technical College,Jiuquan 735000,China)

机构地区：[1]兰州理工大学省部共建有色金属先进加工与再利用重点实验室,甘肃兰州730050 [2]酒泉职业技术学院甘肃省太阳能发电系统重点实验室,甘肃酒泉735000

出　　处：《材料保护》2024年第7期142-153,共12页Materials Protection

基　　金：甘肃省自然科学基金(13JRRF0001);酒泉市科技计划项目(2022CA1011);甘肃省职业教育改革研究项目(2023gszyjy-50)资助。

摘　　要：Fe-Al金属间化合物具有密度低、比强度高、抗高温氧化和耐腐蚀性良好等优点,且成本低廉,成为镍基高温合金潜在的替代结构材料。综述了利用第一性原理计算研究元素掺杂/微合金化对Fe-Al金属间化合物及涂层的室温脆性、高温强度、界面结合、抗高温氧化及耐腐蚀性能影响的研究进展,设计了第一性原理研究B2型Fe-Al合金耐氯化盐腐蚀机理的理论计算方案,展望了第一性原理计算应用于Fe-Al合金及涂层材料研究的发展方向。FeAl intermetallic compounds have great potential to replace nickelbased superalloys in industry,which is attributed to their attractive properties such as low density,high specific strength,good hightemperature oxidation and corrosion resistance and especially low cost.In this paper,important advances in the application of firstprinciples calculations to study the effect of element doping and microalloying on the brittleness at room temperature,hightemperature strength,interface bonding,hightemperature oxidation resistance and corrosion resistance of FeAl intermetallic compounds and coatings were comprehensively reviewed.A theoretical calculation scheme for firstprinciples research on the chloride salt corrosion resistance mechanism of B2 type FeAl alloy was designed,and the development directions for the application of firstprinciples calculations to study FeAl alloy and coatings were prospected.

关 键 词：第一性原理 FE-AL金属间化合物 力学性能 耐腐蚀性 界面强度 

分 类 号：TG131[一般工业技术—材料科学与工程]