Next Article in Journal
Polymer-Cement Composites Containing Waste Perlite Powder
Next Article in Special Issue
First-Principles Investigation of Phase Stability, Electronic Structure and Optical Properties of MgZnO Monolayer
Previous Article in Journal
Metal-Promoted Assembly of Two Collagen Mimetic Peptides into a Biofunctional “Spiraled Horn” Scaffold
Previous Article in Special Issue
Physical Properties of PDMS (Polydimethylsiloxane) Microfluidic Devices on Fluid Behaviors: Various Diameters and Shapes of Periodically-Embedded Microstructures
Open AccessArticle

Cubic C3N: A New Superhard Phase of Carbon-Rich Nitride

1
School of Physics and Optoelectronic Engineering, Xidian University, Xi’an 710071, China
2
School of Microelectronics, Xidian University, Xi’an 710071, China
3
College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, China
4
College of Physics and Optoelectronic Technology, Nonlinear Research Institute, Baoji University of Arts and Sciences, Baoji 721016, China
*
Authors to whom correspondence should be addressed.
Academic Editor: Martin O. Steinhauser
Materials 2016, 9(10), 840; https://doi.org/10.3390/ma9100840
Received: 5 September 2016 / Revised: 4 October 2016 / Accepted: 12 October 2016 / Published: 17 October 2016
(This article belongs to the Special Issue Computational Multiscale Modeling and Simulation in Materials Science)
Using the particle swarm optimization technique, we proposed a cubic superhard phase of C3N (c-C3N) with an estimated Vicker’s hardness of 65 GPa, which is more energetically favorable than the recently proposed o-C3N. The c-C3N is the most stable phase in a pressure range of 6.5–15.4 GPa. Above 15.4 GPa, the most energetic favorable high pressure phase R3m-C3N is uncovered. Phonon dispersion and elastic constant calculations confirm the dynamical and mechanical stability of c-C3N and R3m-C3N at ambient pressure. The electronic structure calculations indicate that both c-C3N and R3m-C3N are indirect semiconductor. View Full-Text
Keywords: carbon nitride; first-principles calculations; ideal strength; hardness carbon nitride; first-principles calculations; ideal strength; hardness
Show Figures

Graphical abstract

MDPI and ACS Style

Wei, Q.; Zhang, Q.; Yan, H.; Zhang, M. Cubic C3N: A New Superhard Phase of Carbon-Rich Nitride. Materials 2016, 9, 840.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop