First-principles investigation of mechanical, electronic, dynamical, and thermodynamic properties of Al3BC

In this paper, Al-12 wt%B4C composites without and with 3 wt%Ti were fabricated via the stir-casting process, the results show that Al3BC was the main component of the reactant at the interface of B4C–Al composites. The first-principles was utilized to conduct an in-depth study of the mechanical, electronic, and thermodynamic properties, and the lattice dynamics of Al3BC. The optimized lattice parameters were agreed well with the experimental values. Al3BC had good thermal stability, but the dynamic stability was poor. The bulk modulus, shear modulus, Young's modulus, Poisson's ratio, B/G, and hardness of Al3BC are 153 GPa, 137 GPa, 317 GPa, 0.16, 1.17, and 26.43 GPa, respectively, these values indicate that Al3BC is a brittle material with high hardness and that brittle failure is the main failure form. Al3BC had a slight elastic anisotropy. It also had semiconductor properties, and its chemical bonding was covalent, metallic, and ionic. •The formation mechanism of Al3BC was revealed from the atomic point of view.•The relation between the structure of Al3BC and the related properties was explained.•The high thermal stability of Al3BC was calculated and analyzed.•The mechanical properties of Al3BC were obtained by the first principle calculation.•There were three types of chemical bonds in Al3BC.