Two new orthorhombic B2CO structures (oP16- and oC16-B2CO) have been predicted theoretically by manual construction. The calculations of independent elastic constants and phonon dispersion spectra have confirmed the mechanical and dynamical stabilities of oP16- and oC16-B2CO at zero pressure. Their formation enthalpies are both negative and lower than several B2CXO (X = 1, 2, 3, 5) phases, suggesting they are thermodynamically stable. Based on first-principles calculations, oP16- and oC16-B2CO are both superhard materials with indirect band gaps. With excellent hardness and tunable band gaps, B2CO will attract extensive attention for industrial applications and scientific research.
CITATION STYLE
Liu, C., Chen, M., He, J., Yu, S., & Liang, T. (2017). Superhard B2CO phases derived from carbon allotropes. RSC Advances, 7(82), 52192–52199. https://doi.org/10.1039/c7ra09277f
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