Abstract
A cubic diamondlike BC7 structure with I-43m space group and 64 atoms per cell is theoretically designed from first-principles calculations. Our calculated phonon spectra and elastic constants confirmed that BC7 is both dynamically and mechanically stable. Based on the calculated electronic band structure and density of states, a hole-conducting behavior is predicted in BC7. The simulated high elastic constants, modulus, hardness and ideal strength reveal that BC7 exhibits excellent mechanical characters and belongs to a superhard material with prospects for potential multi-functional material in electronic and mechanical application.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
