Abstract
In order to improve the properties of Hf2Si, we design six transition metals (TM = Zr, Nb, Mo, Tc, W and Re) doped in Hf2Si. The effect of TM elements on the properties of Hf2Si was studied using the first-principles calculations. The results of formation enthalpy and phonon dispersion confirm that TM-doped Hf2Si are thermodynamically stable and dynamically stable. The addition of the TM element will enhance the compression resistance of Hf2Si along the c-axis. W-doped Hf2Si has the strongest tensile strength. In particular, the addition of Nb, Mo, Tc, W and Re elements enhances the bulk (B), shear (G) and Young's modulus (E) of Hf2Si. The brittle property of Hf2Si is improved and the hardness of the material is reduced. Based on the improvements in mechanical properties, we make further explanations according to the electronic properties.
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