| Effects of alloying on oxidation and dissolution corrosion of the surface of gamma-Fe(111): a DFT study | |
Han, Cheng1,2; Zhang, Caili1,2; Liu, Xinglong1,2; Huang, Hui1,2; Zhuang, Shengyi1,2; Han, Peide1,2; Wu, Xiaolei3 ; Zhang, CL (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 West Yingze St, Taiyuan 030024, Peoples R China.
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| 发表期刊 | JOURNAL OF MOLECULAR MODELING
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| 2015-07-01 | |
| 卷号 | 21期号:7页码:181 |
| ISSN | 1610-2940 |
| 摘要 | Effects of alloying elements in popular steels on the oxidation and dissolution corrosion of the surface of gamma-Fe(111) have been investigated by performing density functional theory calculations within the local density approximation. First, the segregation of alloying atoms as well as preferential adsorption sites for oxygen and water were carefully examined, and it was found that all of the alloying elements considered had a tendency to segregate to the surface, and that the most preferred adsorption sites were the hexagonal closed packed (hcp) site and the top site for oxygen and water, respectively. The adsorption energies that characterized the tendency for oxygen or water to be adsorbed on the alloy surface showed that all ten alloying elements (especially Cr, Si, and Cu) were able to inhibit the adsorption of oxygen, and that all of the alloying elements except for Nb, Mo, and Ti inhibited water adsorption. The electrode potentials, which indicate the electrochemical stabilities of the surfaces of the alloys, suggested that all of these alloying elements (especially Cr, Mo, and Si) were able to suppress the adsorption of oxygen and water on the investigated surfaces, except for Nb and Ti in the case of water adsorption. Density of states analysis further indicated that all ten alloying elements (especially Cr, Si, Mo, and Cu) enhanced the corrosion resistance of the fcc Fe substrate, except for Nb and Ti with respect to dissolution corrosion.; Effects of alloying elements in popular steels on the oxidation and dissolution corrosion of the surface of gamma-Fe(111) have been investigated by performing density functional theory calculations within the local density approximation. First, the segregation of alloying atoms as well as preferential adsorption sites for oxygen and water were carefully examined, and it was found that all of the alloying elements considered had a tendency to segregate to the surface, and that the most preferred adsorption sites were the hexagonal closed packed (hcp) site and the top site for oxygen and water, respectively. The adsorption energies that characterized the tendency for oxygen or water to be adsorbed on the alloy surface showed that all ten alloying elements (especially Cr, Si, and Cu) were able to inhibit the adsorption of oxygen, and that all of the alloying elements except for Nb, Mo, and Ti inhibited water adsorption. The electrode potentials, which indicate the electrochemical stabilities of the surfaces of the alloys, suggested that all of these alloying elements (especially Cr, Mo, and Si) were able to suppress the adsorption of oxygen and water on the investigated surfaces, except for Nb and Ti in the case of water adsorption. Density of states analysis further indicated that all ten alloying elements (especially Cr, Si, Mo, and Cu) enhanced the corrosion resistance of the fcc Fe substrate, except for Nb and Ti with respect to dissolution corrosion. |
| 关键词 | Gamma-fe Oxidation Dissolution Corrosion Adsorption Electrode Potential First-principles Study |
| 学科领域 | Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science |
| DOI | 10.1007/s00894-015-2719-9 |
| URL | 查看原文 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000357458400011 |
| 关键词[WOS] | OXYGEN-ADSORPTION ; 1ST PRINCIPLES ; FE(100) SURFACE ; FE ; 1ST-PRINCIPLES ; FE(110) ; IRON ; SEGREGATION ; TEMPERATURE ; MECHANISM |
| WOS研究方向 | Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science |
| WOS类目 | Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications |
| 项目资助者 | National Natural Science Foundation of China [51371123, 51304145] ; Specialized Research Foundation of the Doctoral Program for Institution of Higher Education [2013140211003, 20131402120004] ; Natural Science Foundation of Shanxi Province [2014011002-1, 2014021018-1, 2013011010-1, 2013021013-1] ; State Key Laboratory of Nonlinear Mechanics |
| 课题组名称 | LNM材料介观力学性能的表征 |
| 论文分区 | 二类/Q2 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://dspace.imech.ac.cn/handle/311007/55334 |
| 专题 | 非线性力学国家重点实验室 |
| 通讯作者 | Zhang, CL (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 West Yingze St, Taiyuan 030024, Peoples R China. |
| 作者单位 | 1.Taiyuan Univ Technol, Coll Mat Sci & Engn, Taiyuan 030024, Peoples R China 2.Taiyuan Univ Technol, Minist Educ, Key Lab Interface Sci & Engn Adv Mat, Taiyuan 030024, Peoples R China 3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Han, Cheng,Zhang, Caili,Liu, Xinglong,et al. Effects of alloying on oxidation and dissolution corrosion of the surface of gamma-Fe(111): a DFT study[J]. JOURNAL OF MOLECULAR MODELING,2015,21,7,:181. |
| APA | Han, Cheng.,Zhang, Caili.,Liu, Xinglong.,Huang, Hui.,Zhuang, Shengyi.,...&Zhang, CL .(2015).Effects of alloying on oxidation and dissolution corrosion of the surface of gamma-Fe(111): a DFT study.JOURNAL OF MOLECULAR MODELING,21(7),181. |
| MLA | Han, Cheng,et al."Effects of alloying on oxidation and dissolution corrosion of the surface of gamma-Fe(111): a DFT study".JOURNAL OF MOLECULAR MODELING 21.7(2015):181. |
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