Prediction of a superhard carbon-rich C-N compound comparable to diamond

Hao, Jian, Liu, Hanyu, Lei, Weiwei, Tang, Xiao, Lu, Jian, Liu, Dan and Li, Yinwei 2015, Prediction of a superhard carbon-rich C-N compound comparable to diamond, Journal of physical chemistry c, vol. 119, no. 51, pp. 28614-28619, doi: 10.1021/acs.jpcc.5b10978.

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Title Prediction of a superhard carbon-rich C-N compound comparable to diamond
Author(s) Hao, Jian
Liu, Hanyu
Lei, WeiweiORCID iD for Lei, Weiwei
Tang, Xiao
Lu, Jian
Liu, DanORCID iD for Liu, Dan
Li, Yinwei
Journal name Journal of physical chemistry c
Volume number 119
Issue number 51
Start page 28614
End page 28619
Total pages 6
Publisher American Chemical Society
Place of publication Washington, D.C.
Publication date 2015
ISSN 1932-7447
Summary Until now, it has been a challenge both in experiment and in theory to design new superhard materials with high hardness values that are comparable to that of diamond. Here, by using first-principles calculations, we have introduced two new phases for a carbon-rich C-N compound with stoichiometry C3N, which is predicted to be energetically stable or metastable with respect to graphite and solid N2 at ambient pressure. It is found that C3N has a layered structure containing graphitic layers sandwiched with freely rotated N2 molecules. The layer-structured C3N is calculated to transform into a three-dimensional C2221 structure at 9 GPa with sp3-hybridized C atoms and sp2-hybridized N atoms. Phonon dispersion and elastic constant calculations reveal the dynamical and mechanical stability of the C2221 phase of C3N at ambient pressure. Significantly, first-principles ideal strength calculations indicate that the C2221 phase of C3N is a superhard material with an estimated Vickers hardness (∼76 GPa) comparable to that of diamond (60-120 GPa). The present results shed strong light on designing new superhard materials in the C-N system.
Language eng
DOI 10.1021/acs.jpcc.5b10978
Field of Research 020406 Surfaces and Structural Properties of Condensed Matter
Socio Economic Objective 970102 Expanding Knowledge in the Physical Sciences
HERDC Research category C1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Grant ID DE150101617
Copyright notice ©2015, American Chemical Society
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