Issue 41, 2015

A first-principles study of orthorhombic CN as a potential superhard material

Abstract

Using first-principles calculations, we have investigated the structural, electronic, dynamical and mechanical properties of a recently synthesized Pnnm-CN. Phonon dispersion and elastic constant calculations were carried out to demonstrate the dynamical and mechanical stabilities of the Pnnm structure of CN at ambient pressure. The electronic band structure suggests that Pnnm-CN is an insulator with an indirect band gap of about 3.7 eV. First-principles strain–stress relationships at large strains were also simulated to examine the structural and mechanical properties of Pnnm-CN. The established ideal tensile strength of ∼41 GPa in the 〈100〉 direction suggests that CN is a potential superhard material. The present results provide deep insights for understanding the mechanical properties of CN and thus are helpful to explore the potential industrial applications of CN.

Graphical abstract: A first-principles study of orthorhombic CN as a potential superhard material

Article information

Article type
Paper
Submitted
14 Aug 2015
Accepted
21 Sep 2015
First published
22 Sep 2015

Phys. Chem. Chem. Phys., 2015,17, 27821-27825

Author version available

A first-principles study of orthorhombic CN as a potential superhard material

X. Tang, J. Hao and Y. Li, Phys. Chem. Chem. Phys., 2015, 17, 27821 DOI: 10.1039/C5CP04832J

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