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Design of a Series of Metallic BxNx+1 with Tunable Mechanical Properties
- Source :
- The Journal of Physical Chemistry Letters. 12:1979-1984
- Publication Year :
- 2021
- Publisher :
- American Chemical Society (ACS), 2021.
-
Abstract
- Here a series of sp2-sp3 BxNx+1 (x = 1, 2, 3, 4, 5, 6) structures was constructed. These structures can be viewed as diamond-like BN blocks connected by single N-N bonds. Elastic constants and phonon dispersion curves confirm that all of the proposed structures are mechanically and dynamically stable. These structures all possess metallicity originating from the conductive channels formed by sp2-hybridized N atoms and adjacent sp3-hybridized B and N atoms. These structures exhibit tunable mechanical properties with a regular change in the sp2/sp3 ratio. The theoretical Vickers hardness increases and the ductility decreases as the number of diamond-like BN blocks increases, gradually approaching those of c-BN. Moreover, the convex hull at ambient pressure and 50 GPa indicates that high pressure is beneficial in the synthesis of these B-N phases. The simulated X-ray diffraction patterns of these structures were also calculated to provide more information for further experiments.
- Subjects :
- Diffraction
Materials science
Phonon
02 engineering and technology
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Molecular physics
0104 chemical sciences
Metal
visual_art
Vickers hardness test
Dispersion (optics)
visual_art.visual_art_medium
General Materials Science
Physical and Theoretical Chemistry
0210 nano-technology
Ductility
Electrical conductor
Ambient pressure
Subjects
Details
- ISSN :
- 19487185
- Volume :
- 12
- Database :
- OpenAIRE
- Journal :
- The Journal of Physical Chemistry Letters
- Accession number :
- edsair.doi...........c3a96f3f7e773da561b0febf2a69bff1