S、Cl表面吸附及其对γ-FeM(111)(M=Cr、Ni、Mn、Mo、Cu、Ce)腐蚀的理论研究  

Theoretical Study in Adsorption Behavior of S and Cl on Surface and its Effect on Corrosion Performance ofγ-FeM(111)(M=Cr,Ni,Mn,Mo,Cu,Ce)

作　　者：董楠 秦慰蓉 韩培德[1] DONG Nan;QIN Weirong;HAN Peide(College of Materials Science and Engineering,Taiyuan University of Technology,Taiyuan 030024,Chin)

机构地区：[1]太原理工大学材料科学与工程学院,太原030024

出　　处：《中国腐蚀与防护学报》2024年第6期1566-1572,共7页Journal of Chinese Society For Corrosion and Protection

基　　金：山西省自然科学基金(202203021221085)。

摘　　要：采用第一性原理计算方法研究了S、Cl在γ-FeM(111)(M=Cr、Ni、Mn、Mo、Cu、Ce)表面的吸附及其引起的腐蚀,以及拉、压应力对体系表面结构稳定性的影响。计算结果表明:S、Cl在γ-Fe(111)表面最容易吸附于hcp位和fcc位,S和Cl吸附表面的电子功函数降低,耐蚀性能减弱。合金元素Cr、Ni、Mn、Mo、Cu、Ce与γ-Fe(111)构成的表面耐Cl腐蚀;Mo、Cu和Ce可以同步提高γ-Fe(111)表面的抗S、Cl腐蚀能力。压应力作用下,S、Cl吸附的γ-FeM(111)(M=Cr、Ni、Mn、Mo、Cu、Ce)表面的电子功函数增大,而拉应力下使得表面电子功函数减小,S、Cl吸附与拉应力共同作用将大大降低体系的耐蚀性。The adsorption behavior of S and Cl onγ-FeM(111)(M=Cr,Ni,Mn,Mo,Cu,Ce)surface and its influence on the corrosion performance of the latter,as well as the effect of the applied tensile and compressive stress on the surface stability of theγ-FeM(111)were studied by first principles calculation method.The calculation results show that S and Cl are most easily adsorbed at hcp-and fcc-sites onγ-Fe(111)surface,as a result from this,the electronic work function of S and Cl adsorbed surfaces decreases,accordingly,the corrosion resistance becomes weak for theγ-FeM(111)absorbed with S and Cl.The surface ofγ-FeM(111)alloyed with M=Cr,Ni,Mn,Mo,Cu,Ce is resistant to Cl corrosion.Among the alloying elements,Mo,Cu and Ce can synergistically improve the resistance to S and Cl corrosion.Under compressive stress,the electron work function of theγ-FeM(111)(M=Cr,Ni,Mn,Mo,Cu,Ce)surface adsorbed with S and Cl increases,while the electron work function decreases under tensile stress.The joint action of S,Cl and tensile stress greatly reduces the surface corrosion resistance.

关 键 词：γ-Fe 腐蚀介质 S CL 合金化 应力 电子功函数 第一性原理 

分 类 号：TG178[金属学及工艺—金属表面处理]