Physical Properties of Superhard Diamond-Like BC5 from a First-Principles Study


JOURNAL OF ELECTRONIC MATERIALS, vol.47, no.1, pp.272-284, 2018 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 47 Issue: 1
  • Publication Date: 2018
  • Doi Number: 10.1007/s11664-017-5762-8
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.272-284
  • Keywords: Superhard boron/carbon materials, elastic properties, electronic properties, vibrational properties, HIGH-PRESSURE, ELECTRONIC-STRUCTURE, OPTICAL-PROPERTIES, STABILITY, CARBON, PHASE, COMPRESSIBILITY, BRILLOUIN, BN
  • Gazi University Affiliated: Yes


The first-principles calculations are carried out to investigate the structural, elastic, electronic, optical, vibrational and thermodynamic properties of superhard diamond-like BC5 (d-BC5). The structural stability of BC5 is examined for previously proposed and several probable phases including F-43m, P6/mmm, Cmcm, Pnma, P-1, P3m1, Imm2, I-4m2 and Pmma. The most energetically stable phase is predicted to be Pmma. Computed bulk modulus B, shear modulus G, elastic constant C (44) and theoretical Vickers hardness H confirm that BC5 is an ultra-incompressible and superhard material. The electronic character analysis reveals the metallicity of BC5, indicating that a strong covalent bond network through sp (3) hybridization is the origin of its excellent mechanical properties. However, P-1 is found to be dynamically stable, contrary to the other study. Therefore, the phonon, thermodynamic and electronic properties of P-1 which are not available in the literature are discussed. The calculated physical parameters are in good agreement with the theoretical and experimental results. This work is expected to provide a useful guide for designing novel boride materials having superior mechanical performance.