A new orthorhombic ground-state phase and mechanical strengths of ternary B2CO compound

A novel orthorhombic oI16 structure, formed by strong covalent sp(2)-sp(3) B-C and B-O bonds, was identified as to be the thermodynamic ground-state phase for B2CO compound by using an unbiased structure searching method. The energy of this new oI16 phase is considerably lower than all those of previously proposed candidates, and it is dynamically stable at atmosphere pressure through the phonon calculations. The evidences of the indirect semiconducting and chemical bonding nature are manifested by the electronic structure calculations and AIM analyses. The pronounced elastic anisotropy of oI16 structure has been revealed by the calculated distributions of elastic moduli along different crystal orientations. The calculated stress-strain relations of oI16 structure disclose its common hard nature but with an extended ductility. (C) 2018 Elsevier B.V. All rights reserved.