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Superhard conductive orthorhombic carbon polymorphs

Liu, Lingyu and Hu, Meng and Zhao, Zhisheng and Pan, Yilong and Dong, Huafeng (2020):
Superhard conductive orthorhombic carbon polymorphs.
In: Carbon, 158. Pergamon-Elsevier Science, pp. 546-552, ISSN 0008-6223, e-ISSN 1873-3891,
DOI: 10.1016/j.carbon.2019.11.024,
[Online-Edition: https://www.sciencedirect.com/science/article/abs/pii/S00086...],
[Article]

Abstract

Materials with superhard and conductive properties are valuable and have great potential applications in multifunctional devices under extreme conditions. Here we propose two carbon polymorphs with superior superhard and conductive properties via first-principle calculations. These two carbon phases, called Orth-C-10 and Orth-C'(10), contain 10 carbon atoms buckled through sp(2)-sp(3) hybridized bonds in an orthorhombic unit cell with Pmmm and Pmm2 symmetry, which are energetically more stable than fullerene C-60 at 0 GPa, and more favorable than graphite at the pressure above 34.4 and 45.4 GPa, respectively. More importantly, their Vickers hardness are as high as 62.2 and 59.9 GPa, respectively, close to the hardness of cubic boron nitride, the second-hardest material. Specially, Orth-C'(10) owns ultra-high axial incompressibility even beyond that of diamond at a pressure above 40 GPa. Furthermore, both Orth-C-10 and Orth-C'(10) are metallic, which is rare in superhard carbon polymorphs. These outstanding natures make Orth-C-10 and Orth-C'(10) potential materials for electronic devices and mechanical tools.

Item Type: Article
Erschienen: 2020
Creators: Liu, Lingyu and Hu, Meng and Zhao, Zhisheng and Pan, Yilong and Dong, Huafeng
Title: Superhard conductive orthorhombic carbon polymorphs
Language: English
Abstract:

Materials with superhard and conductive properties are valuable and have great potential applications in multifunctional devices under extreme conditions. Here we propose two carbon polymorphs with superior superhard and conductive properties via first-principle calculations. These two carbon phases, called Orth-C-10 and Orth-C'(10), contain 10 carbon atoms buckled through sp(2)-sp(3) hybridized bonds in an orthorhombic unit cell with Pmmm and Pmm2 symmetry, which are energetically more stable than fullerene C-60 at 0 GPa, and more favorable than graphite at the pressure above 34.4 and 45.4 GPa, respectively. More importantly, their Vickers hardness are as high as 62.2 and 59.9 GPa, respectively, close to the hardness of cubic boron nitride, the second-hardest material. Specially, Orth-C'(10) owns ultra-high axial incompressibility even beyond that of diamond at a pressure above 40 GPa. Furthermore, both Orth-C-10 and Orth-C'(10) are metallic, which is rare in superhard carbon polymorphs. These outstanding natures make Orth-C-10 and Orth-C'(10) potential materials for electronic devices and mechanical tools.

Journal or Publication Title: Carbon
Publisher: Pergamon-Elsevier Science
Uncontrolled Keywords: Superhard; Conductive; Carbon polymorphs; First-principle calculations; sp(2)-sp(3) ; Electronic-Properties; Crystal-Structure ; Hardness; Planar ; Gas
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Dispersive Solids
Date Deposited: 06 Apr 2020 07:49
DOI: 10.1016/j.carbon.2019.11.024
Official URL: https://www.sciencedirect.com/science/article/abs/pii/S00086...
Projects: Natural Science Foundation of Guangdong, China Funds for Distinguished Young Scholar, Grant Number 2017B030306003, National Natural Science Foundation of China, Grant Number 11604056
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