期刊
MATERIALS TODAY COMMUNICATIONS
卷 29, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.mtcomm.2021.102980
关键词
Superhard carbon; First-principles calculation; Structural properties; Mechanical properties; Electronic properties; Tiling
资金
- Natural Science Foundation of China [51972268]
- National Key Research and Development Program of China [2017YFB0703200]
This study systematically investigated the structural, mechanical, and electronic properties of six novel carbon allotropes using first-principles calculations, revealing their potential to be superhard materials. The high hardness origin of these carbon allotropes was also analyzed from a structural perspective using a tiling approach.
The structural, mechanical and electronic properties of carbon allotropes were systematically investigated by the first-principles calculations in this study, and the origin of high hardness of carbon allotropes was analyzed. We studied the mechanical properties, including the elastic moduli, Poisson's ratio and Vickers hardness, of six novel carbon allotropes and compared with two known superhard carbon phases (diamond and lonsdaleite). It was found that six novel carbon allotropes exhibit the potential to be superhard materials. Besides, the band structures and electronic density of states of these carbon allotropes were calculated as well, and the superhard properties of the six novel carbon allotypes were preliminarily revealed. Finally, the tiling approach was adopted to analyze the origin of high hardness of six novel carbon allotropes from the perspective of structure.
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