Effects of Alloying Elements Ti, Cr, Al, and Hf on β-Nb5Si3 from First-principles Calculations

The energy, lattice parameters, electronic structures, and elastic constants of the intermetallic compound β-Nb₅Si₃ alloyed by Ti, Cr, Al, and Hf elements are investigated using first-principles methods based on plane-wave pseudopotential theory. From the impurity formation energy calculated, it is found that Ti, Cr, and Hf prefer to occupy the Nb_I, Nb_I, and Nb_II site, respectively, and that Al decreases the stability of β-Nb₅Si₃. Ti and Cr atoms reduce the c/a ratio of crystal lattices and Hf atom transforms the crystal lattice of β-Nb₅Si₃ from the tetragonal system to the orthorhombic system. The total state density of pure β-Nb₅Si₃ system and Ti, Cr, and Hf doped systems shows that Ti, Cr, and Hf improve the conductibility of β-Nb₅Si₃ system. The bulk modulus, shear modulus, and elastic modulus are obtained using Voight approximation equation. Ti and Cr increase the hardness and reduce the ductility of β-Nb₅Si₃. In contrast, Hf decreases the hardness and improves the ductility.