Abstract
The influence of transition metals on the structural stability, mechanical and thermodynamics properties of Mo5SiB2 is studied by the first-principles calculations. Two doped types: TM(1) model and TM(2) model are discussed. Four doped transition metals: Cr, Nb, Re and W are considered. The calculated results show that these transition metals are thermodynamic and dynamical stability in Mo5SiB2 based on the doped formation energy and phonon dispersion curves. In particular, the TM(1)-doping is more thermodynamic stability than that of the TM(2)-doping because of the B-TM-B layered structure in TM(1) model. Compared to TM(2)-doped Mo5SiB2 ceramics, TM(1)-doped Mo5SiB2 ceramic shows the strong elastic modulus, high hardness and high Debye temperature due to the B-TM-B layered structure. The transition metal can enhance the melting point of Mo5SiB2 ceramics. The high-temperature thermodynamic properties of TM-doped Mo5SiB2 derive from the vibration of B atom and Si atom. The calculated results show that the elastic modulus, hardness and Debye temperature of W-doped Mo5SiB2 ceramic are larger than the Mo5SiB2 ceramics and the other TM-doped Mo5SiB2 ceramics due to the d-state of W. Therefore, we predict that W is a useful element to improve the overall performances of Mo5SiB2 ceramics.
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