Abstract
Abstract First-principle total energy calculations are employed to provide a fundamental understanding of the structural, mechanical, and electronic properties of transition metal borides Nb 2 MB 2 (M=Tc, Ru, and Os) within the tetragonal superstructure P 4/ mnc structure. The mechanically and dynamically stabilities of three borides have been demonstrated by the elastic constants and phonons calculations under pressure. Among these three compounds, Nb 2 TcB 2 exhibits the biggest bulk and Young's modulus, smallest Poission's ratio, and highest harness. Density of states of them revealed that the strong B–B, Nb–B and M–B covalent bonds are major driving forces for their high bulk and shear moduli as well as small Poisson's ratio.
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