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 2. Calculated lattice parameters, a, b and c (Å), vacancy formation energies, Eƒ (eV) and formation enthalpies ΔH (kJ mol−1) of four different oxygen occupancy models.

Method a b c ΔH O–Mo1 GGA 9.703 9.623 4.949 −35.62 O–Mo2 GGA 9.626 9.706 4.945 −35.93 O–Si1 GGA 9.605 9.609 4.999 −35.69 O–Si2 GGA 9.653 9.653 4.910 −36.07