Issue |
EPL
Volume 95, Number 6, September 2011
|
|
---|---|---|
Article Number | 66006 | |
Number of page(s) | 4 | |
Section | Condensed Matter: Structural, Mechanical and Thermal Properties | |
DOI | https://doi.org/10.1209/0295-5075/95/66006 | |
Published online | 08 September 2011 |
B2CO: A potential superhard material in the B-C-O system
State Key Lab of Superhard Materials, Jilin University - Changchun 130012, China
Received:
15
June
2011
Accepted:
9
August
2011
The search of new superhard materials with Vickers hardness larger than 40 GPa or even comparable to that of diamond remains considerably experimental and theoretical challenges. In this work, we have theoretically designed a potential superhard material in the ternary B-C-O system, B2CO, which is isoelectronic with diamond, by using the particle swarm optimization technique for crystal structure prediction. We find that B2CO stabilizes in a diamond-like structure with typically strong covalent sp3 B-C and B-O bonds. The calculated Vickers hardness of B2CO is ∼50 GPa, much higher than that (38 GPa) of B2O. Our research opens up a possibility to quest superhard materials within the ternary B-C-O system.
PACS: 61.50.Ah – Theory of crystal structure, crystal symmetry; calculations and modeling / 62.20.Qp – Friction, tribology, and hardness / 71.15.Nc – Total energy and cohesive energy calculations
© EPLA, 2011
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.