期刊
APPLIED SURFACE SCIENCE
卷 483, 期 -, 页码 170-177出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2019.03.185
关键词
Initial oxidation; 3C-SiC (121); Stretching
类别
资金
- National Natural Science Foundation of China [51521061, 51572223]
- 111 Project [B08040]
- Research Fund of State Key Laboratory of Solidification Processing (NWPU), China [142-TZ-2016]
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) over bar2 (1) over bar) surface were investigated by first-principle calculation. The results show that the stress-free 3C-SiC ((1) over bar2 (1) over bar) has 1 x 2 periodicity due to the surface reconstruction. The strongest O atom adsorption happens at B2-3 site in the stretched 3C-SiC ((1) over bar2 (1) over bar) with the adsorption energy around -5.6 eV, consistent with the results of the stress-free 3C-SiC ((1) over bar2 (1) over bar). 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) over bar2 (1) over bar) 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.
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