Liu, Lingyu ; Hu, Meng ; Zhao, Zhisheng ; Pan, Yilong ; Dong, Huafeng (2020)
Superhard conductive orthorhombic carbon polymorphs.
In: Carbon, 158
doi: 10.1016/j.carbon.2019.11.024
Artikel, Bibliographie
Kurzbeschreibung (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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2020 |
| Autor(en): | Liu, Lingyu ; Hu, Meng ; Zhao, Zhisheng ; Pan, Yilong ; Dong, Huafeng |
| Art des Eintrags: | Bibliographie |
| Titel: | Superhard conductive orthorhombic carbon polymorphs |
| Sprache: | Englisch |
| Publikationsjahr: | März 2020 |
| Verlag: | Pergamon-Elsevier Science |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Carbon |
| Jahrgang/Volume einer Zeitschrift: | 158 |
| DOI: | 10.1016/j.carbon.2019.11.024 |
| URL / URN: | https://www.sciencedirect.com/science/article/abs/pii/S00086... |
| Kurzbeschreibung (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. |
| Freie Schlagworte: | Superhard; Conductive; Carbon polymorphs; First-principle calculations; sp(2)-sp(3) ; Electronic-Properties; Crystal-Structure ; Hardness; Planar ; Gas |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Disperse Feststoffe |
| Hinterlegungsdatum: | 06 Apr 2020 07:49 |
| Letzte Änderung: | 06 Apr 2020 07:49 |
| PPN: | |
| Projekte: | 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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