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 orcid.org/0000-0003-2698-299X
Tang, Xiao
Lu, Jian
Liu, DanORCID iD for Liu, Dan orcid.org/0000-0001-6875-419X
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
1932-7455
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
DE140100716
Copyright notice ©2015, American Chemical Society
Persistent URL http://hdl.handle.net/10536/DRO/DU:30081124

Document type: Journal Article
Collections: Institute for Frontier Materials
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