Journal
NANOTECHNOLOGY REVIEWS
Volume 10, Issue 1, Pages 1266-1276Publisher
WALTER DE GRUYTER GMBH
DOI: 10.1515/ntrev-2021-0079
Keywords
metallic carbon; superhard material; electronic properties; conductive directions
Categories
Funding
- National Natural Science Foundation of China [61804120, 61803294, 61901162]
- China Postdoctoral Science Foundation [2019TQ0243, 2019M663646]
- key scientific research plan of Education Department of Shaanxi Provincial Government (Key Laboratory Project) [20JS066]
- Young Talent fund of University Association for Science and Technology in Shaanxi, China [20190110]
- National Key R&D Program of China [2018YFB1502902]
- Key Program for International S&T Cooperation Projects of Shaanxi Province [2019KWZ-03]
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Three novel three-dimensional orthorhombic carbon phases proposed in this work exhibit high hardness and shear strength, surpassing other carbon allotropes, and also display metallic properties.
Three novel three-dimensional orthorhombic carbon phases are proposed based on first-principles calculations in this work. These phases possess dynamic stability and mechanical stability and are theoretically more favorable in energy compared to most other carbon allotropes. The hardness levels of oP-C-16, oP-C-20, and oP-C-24 are 47.5, 49.6, and 55.3 GPa, respectively, which are greater than those of T10, T18, and 012 carbon. In addition, although oP-C-16, oP-C-20, and oP-C-24 are metals, their ideal shear strengths are also greater than those of common metals such as Cu, Fe, and Al. Due to p(y) electrons crossing the Fermi level, oP-C-16, oP-C-20, and oP-C-24 show metallicity, and their charge densities of the band decomposition suggest that all the conductive directions of oP-C-16, oP-C-20, and oP-C-24 are exhibited along the a- and b-axis, similar to C-5.
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