Superhard orthorhombic phase of B2CO compound
DOI: 10.1016/j.diamond.2016.07.010
Title: Superhard orthorhombic phase of B2CO compound
Journal Title: Diamond and Related Materials
Publication Date: Zhisheng Zhao
Published online: online 25 July 2016In Press, Corrected Proof — Not
ISSN: 0925-9635
Author: Chao Liu, Zhisheng Zhao, Kun Luo, Meng Hu, Mengdong Ma, Julong He
  • State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China
  • Abstract: leite-like orthorhombic structure B2CO (oP8-B2CO) with strong sp3 covalent B‐C and B‐O bonds has been predicted theoretically by using the crystal structure prediction package CALYPSO. The mechanical, dynamical and thermodynamic stabilities of oP8-B2CO are verified by independent elastic constants, phonon dispersion spectrum and formation enthalpy, respectively. Pressure may promote synthesis of oP8-B2CO, which is demonstrated by calculating the relationship of formation enthalpies for oP8-B2CO via pressure. Based on bond resistance model for hardness, oP8-B2CO has a high hardness value of 47.70 GPa. Band structures calculation illustrates that all B2CO phases are semiconducting with indirect band gaps and oP8-B2CO has the widest band gap (3.540 eV) relative to tP4-B2CO (1.658 eV) and tI16-B2CO (2.988 eV). The superhardness and tunable band gap open an extensive industrial application and scientific research for B2CO compounds.
    Accepted: 19 July 2016
    Received: 28 May 2016
    Revised: 24 June 2016

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