Hypothetically superhard boron carbide structures with a B11C icosahedron and three-atom chain

AYDIN S., Simsek M.

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, vol.246, no.1, pp.62-70, 2009 (SCI-Expanded) identifier identifier


The strucutural and mechanical properties are investigated for the phases of superhard boron carbide B4C, by performing DFT/PW91 level calculations. In addition to B-12 icosahedra and CCC chains, we suggest new types of hypothetically stable rhombohedral structures of boron carbide, configurations that consist of one icsahedron, B11C, and a three atom chain such as CBC, CCB and BCC. Our results indicate that all phases are promising superhard materials the harness of all of them being greater than 40 GPa. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim