Issue 15, 2015

A metallic superhard boron carbide: first-principles calculations

Abstract

A monoclinic BC3 phase (denoted M-BC3) has been predicted using first principles calculations. The M-BC3 structure is formed by alternately stacking sequences of metallic BC-layers and insulating C atom layers, thus, the structure exhibits two-dimensional conductivity. Its stability has been confirmed by our calculations of the total energy, elastic constants, and phonon frequencies. The pressure of phase transition from graphite-like BC3 to M-BC3 is calculated to be 9.3 GPa, and the theoretical Vickers hardness of M-BC3 is 43.8 GPa, this value indicates that the compound is a potentially superhard material. By comparing Raman spectral calculations of M-BC3 and previously proposed structures with the experimental data, we speculate that the experimentally synthesized BC3 crystal may simultaneously contain M-BC3 and Pmma-b phases.

Graphical abstract: A metallic superhard boron carbide: first-principles calculations

Article information

Article type
Paper
Submitted
21 Jan 2015
Accepted
05 Mar 2015
First published
05 Mar 2015

Phys. Chem. Chem. Phys., 2015,17, 9748-9751

A metallic superhard boron carbide: first-principles calculations

M. Ma, B. Yang, Z. Li, M. Hu, Q. Wang, L. Cui, D. Yu and J. He, Phys. Chem. Chem. Phys., 2015, 17, 9748 DOI: 10.1039/C5CP00305A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements