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Journal of Materials Science

Erschienen in:

09.11.2016 | Original Paper

A new superhard carbon allotrope: tetragonal C₆₄

verfasst von: Qun Wei, Quan Zhang, Haiyan Yan, Meiguang Zhang

Erschienen in: Journal of Materials Science | Ausgabe 5/2017

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Abstract

A novel superhard carbon allotrope C₆₄ is predicted which is composed of C28 cages. It is porous and exhibits distinct topologies including zigzag 5, 6, 8, 10 and 12-fold carbon rings. The elastic constants and phonon calculations reveal that C₆₄ is mechanically and dynamically stable at ambient pressure. The hardness of C₆₄ is 60.2 GPa. The tensile and shear strength calculations indicate that the lowest tensile and shear strengths have the almost same value of 48.1 GPa. For the electronic properties, the band structure calculations show that C₆₄ is a quasi-direct band gap semiconductor with a band gap of 1.32 eV.

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Titel: A new superhard carbon allotrope: tetragonal C64
verfasst von: Qun Wei
Quan Zhang
Haiyan Yan
Meiguang Zhang
Publikationsdatum: 09.11.2016
Verlag: Springer US
Erschienen in: Journal of Materials Science / Ausgabe 5/2017
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI: https://doi.org/10.1007/s10853-016-0564-6

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