The vacancy defects and oxygen atoms occupation effects on mechanical and electronic properties of Mo5Si3 silicides

Jiaying Chen,Xudong Zhang,Linmei Yang,Feng Wang

Table 1. Calculated lattice parameters, a, b and c (Å), vacancy formation energies, Eƒ (eV) and formation enthalpies ΔH (kJ mol−1) of Mo5Si3 with four different vacancies.

Method a b c Eƒ ΔH Mo5Si3 GGA 9.690 9.690 4.942 −35.48 Expa 9.660 9.660 4.940 Theob 9.670 9.670 4.938 −36.98 Mo−Va1 GGA 9.637 9.681 4.935 −0.826 −35.12 Mo−Va2 GGA 9.679 9.638 4.935 −0.838 −35.86 Si–Va1 GGA 9.642 9.642 4.942 −0.785 −35.23 Si–Va2 GGA 9.640 9.640 4.930 −0.721 −35.87