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• W2790759720 abstract "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." @default.
• W2790759720 created "2018-03-29" @default.
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• W2790759720 date "2018-05-01" @default.
• W2790759720 modified "2023-10-17" @default.
• W2790759720 title "Cubic diamondlike BC7 predicted from first principles as a superhard material" @default.
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• W2790759720 doi "https://doi.org/10.1016/j.commatsci.2018.01.062" @default.
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