Structural, Electronic and Mechanical Properties of Superhard B4C from First Principles

Boron carbide (B4C) has attracted great attention as a semiconducting material with excellent properties and has found various technological applications. High hardness value makes it a potentially superhard material as well as a low density, high degree of chemical inertness, high melting temperature, thermal stability, abrasion resistance, and excellent neutron absorption, contributed to the use of boron carbide as an abrasive material for extreme conditions, wear resistance components, body armors and as a nuclear absorber or solid-state neutron detector. However, B4C is known for its unusual structure, bonding, and substitutional disordering whose nature is not yet fully understood, and exhibits brittle impact behavior. In this study we investigated the chain-model structure with an arrangement of 12-boron atom icosahedra and linear 3-carbon atom chains, using available experimental data. We employed the DFT method with LDA and GGA- PBE functional, as implemented in the CRYSTAL17 software package. Electronic properties of boron carbide have been investigated by calculating the density of states (DOS) and band structure. Calculated mechanical properties have been investigated: bulk modulus, shear modulus, Young modulus, Poisson’s ratio, hardness, and elastic tensor constants, and compared with available experimental data.