摘要
To understand the initial oxidation of the stretched perfected 3C-SiC nanowire, the stable atomic configurations of an O atom adsorption on the 3C-SiC (1¯21¯) surface were investigated by first-principle calculation. The results show that the stress-free 3C-SiC (1¯21¯) has 1 × 2 periodicity due to the surface reconstruction. The strongest O atom adsorption happens at B2–3 site in the stretched 3C-SiC (1¯21¯) with the adsorption energy around −5.6 eV, consistent with the results of the stress-free 3C-SiC (1¯21¯). This is because that the relative position between the O atom and the oxidized Si atoms does not change with the stretching. The adsorption energies of the O atoms at T-1, T-5, T-6 and B-6 sites on the surface of the stretched 3C-SiC (1¯21¯) increase, resulting from the decreased stability of the topmost oxidized Si atoms and the outstretched distance between two Si atoms. Therefore, though 3C-SiC nanowires are used as reinforcements under tensile strain in practical applications, the stretched perfected nanowires aren't easilier oxidized than the stress-free ones with retaining their toughening effect.
源语言 | 英语 |
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页(从-至) | 170-177 |
页数 | 8 |
期刊 | Applied Surface Science |
卷 | 483 |
DOI | |
出版状态 | 已出版 - 31 7月 2019 |