The investigation of dependences of mechanical and electronic properties of TiB2 on pressure using the first-principles method

This work studied the dependences of the mechanical and electronic properties of TiB2 on pressures using the first-principles method, based on the density functional theory. The results showed that pressure has a profound impact on the structural, mechanical and electronic properties of TiB2. The calculated structural and mechanical parameters (i.e. bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and Debye temperature) were in good agreement with both the available experimental and theoretical results at zero pressure. In addition, the mechanical parameters presented linearly increasing dependences on external pressure. Through the analysis of the density of states and Mulliken charges, the interlayer bonding in TiB2 should be formed in a complex manner. There were three origins for the interlayer interactions between the B and Ti atomic layers: (a) planar Bsp(2) covalent bonding of moderate hybridizing with the Ti3d state -9.94 eV of the bonding state; (b) strong B2p and Ti3d hybridization of covalent bonding at -3.13 eV of the bonding state; (c) ionic bonding between Ti and B atoms. These interactions between the B and Ti interlayers determined the high hardness and high melting point of TiB2. As the pressures elevated, the charge transfer between Ti and B atoms increased, and the B-B and Ti-B bond lengths all decreased in accordingly. Thus, it was concluded that the ionic and covalent bonds can be strengthened. This could be responsible for causing the enhanced mechanical properties in TiB2. As for the metallicity, the quantity of charges of free-electron transfer from Tis to Ti3p and Ti3d states remained level, leading to no change of electric conductivity in TiB2 under high pressures.