| H2O对N复合氧化膜Cr2O3作用机制的理论研究 |
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| 引用本文： | 牛亚楠,韩培德.H2O对N复合氧化膜Cr2O3作用机制的理论研究[J].原子与分子物理学报,2021,38(3):031002. |
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| 作者姓名： | 牛亚楠 韩培德 |
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| 作者单位： | 太原理工大学,Taiyuan University of Technology |
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| 摘 要： | 本文基于第一性原理方法，研究水对N复合氧化膜Cr2O3的作用机制。结果表明N的复合影响H2O在表面的吸附位点及吸附高度，N的溶入与Cr形成稳定作用，减缓H2O对表面Cr-O间的破坏作用，改善氧化膜表层结构，提高表面电化学稳定性。因此，N的复合可增强氧化膜对H2O的作用，同时改善氧化膜的结构稳定性，从而提高不锈钢的抗氧化性。
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| 关 键 词： | 第一性原理 氧化膜 N H2O |
| 收稿时间： | 2020/11/4 0:00:00 |
| 修稿时间： | 2020/11/19 0:00:00 |
Theoretical Study on the Mechanism of H2O on the N doped Cr2O3 Oxidation Film |
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| Niu Ya-Nan and Han Pei-De.Theoretical Study on the Mechanism of H2O on the N doped Cr2O3 Oxidation Film[J].Journal of Atomic and Molecular Physics,2021,38(3):031002. |
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| Authors: | Niu Ya-Nan and Han Pei-De |
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| Institution: | Taiyuan University of Technology,Taiyuan University of Technology |
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| Abstract: | Based on the first-principles method, the mechanism of water on N composite oxide film Cr2O3 was studied in this paper.The results showed that the combination of N affects the adsorption site and height of H2O on the surface, and the dissolution of N forms a stabilizing effect with Cr, which weakens the destructive effect of H2O on the surface Cr-O, and improves the surface structure of the oxide film and the electrochemical stability of the surface. Therefore, the combination of N can enhance the effect of the oxide film on H2O, improve the structural stability of the oxide film, and hence the oxidation resistance of stainless steel. |
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| Keywords: | First principles Oxidation film N H2O |
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