Density Functional Theory Study of Influence of Oxide Thickness and Surface Alloying on Cl Migration within alpha-Al2O3
文献类型：期刊论文
| 作者 | Liu, Min; Jin, Ying; Chen, Bao; Leygraf, Christofer; Wang, Liping; Pan, Jinshan |
| 刊名 | JOURNAL OF THE ELECTROCHEMICAL SOCIETY
 |
| 出版日期 | 2021 |
| 卷号 | 168期号:8 |
| 关键词 | TOTAL-ENERGY CALCULATIONS SCANNING KELVIN PROBE AB-INITIO PITTING CORROSION ELECTRONIC-STRUCTURE COVERED ALUMINUM CHLORIDE FILM BREAKDOWN GROWTH |
| 英文摘要 | Insertion and migration of chlorine atoms (Cl) in alpha-Al2O3 were studied by density functional theory calculations focusing on the influence of oxide thickness and doping by Mg, Cu and Si. Work function, electronic band gap, and insertion energy were calculated to explore thermodynamics of Cl migration. Partial density of state (PDOS) calculations revealed the role of dopants in the electronic character of metal-O and Al-Cl bonds. Work function data showed the effect of Cl insertion into the oxide film on the corrosion resistance. Cl can locate at an O vacancy (V-O) with a large exothermic insertion energy, independent of oxide thickness, but can only locate at superficial Al vacancy (V-Al) exothermically. The energy barrier for Cl migration via neighboring V-O increases with oxide thickness, and is 2 similar to 2.5 eV for thicker oxides. Cl insertion causes a work function reduction exceeding 2 eV, implying a decreased corrosion resistance. The inhibition of Cl migration by Si-doping can be explained by a more intense hybridization peak of Si-O over Al-O in the PDOS profile, while the reduction of energy barrier by Mg-/Cu-doping probably is due to the deviation of metal-s state from the Fermi energy, thus facilitating Cl movement within the oxide. |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/21677]  |
| 专题 | 中国科学院宁波材料技术与工程研究所 2021专题_期刊论文 |
| 作者单位 | 1.Pan, JS (corresponding author), KTH Royal Inst Technol, Dept Chem, Div Surface & Corros Sci, SE-10044 Stockholm, Sweden. 2.Liu, M 3.Wang, LP (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Key Lab Marine Mat & Related Technol, Zhejiang Key Lab Marine Mat & Protect Technol, Ningbo 315201, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Liu, Min,Jin, Ying,Chen, Bao,et al. Density Functional Theory Study of Influence of Oxide Thickness and Surface Alloying on Cl Migration within alpha-Al2O3[J]. JOURNAL OF THE ELECTROCHEMICAL SOCIETY,2021,168(8). |
| APA | Liu, Min,Jin, Ying,Chen, Bao,Leygraf, Christofer,Wang, Liping,&Pan, Jinshan.(2021).Density Functional Theory Study of Influence of Oxide Thickness and Surface Alloying on Cl Migration within alpha-Al2O3.JOURNAL OF THE ELECTROCHEMICAL SOCIETY,168(8). |
| MLA | Liu, Min,et al."Density Functional Theory Study of Influence of Oxide Thickness and Surface Alloying on Cl Migration within alpha-Al2O3".JOURNAL OF THE ELECTROCHEMICAL SOCIETY 168.8(2021). |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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