Abstract:
In this paper,the mechanical and electronic properties of the orthorhombic Mo2BC are investigated by using the first-principle ultrasoft pseudopotential approach of the plane wave based on the density functional theory.The results show that the orthorhombic structure of Mo2BC are stable at zero pressure,and the optimized equilibrium lattice parameters are in good agreement with the experimental data.For the orthorhombic structure of Mo2BC,the obtained bulk,shear and elastic modulus are 308,187 and 471 GPa respectively.Poission’s ratio calculated is 0.245,and Debye temperature is 80 K.The bondings of Mo2BC are of the mixture of covalent and ionic bondings by the electron structures,and exhibit some metallic.