Site preference of Ti and Nb in L12-ordered Co-Al-W phase and their effect on the properties of the alloy: first-principles study

Zihan Wang,Jianxin Zhang,Pan Li,Youjian Zhang,Huixin Jin,Wenyang Zhang

Table 2. Calculated elastic stiffness constants Cij (GPa) and elastic compliance matrix Sij (1/GPa) of Co3(Al, W) and Co3(Al, W) with Ti or Nb doping.

Materials C11 C12 C44 S11 S12 S44 Co3(Al, W) 346.2 191.7 184.0 0.00477 −0.00170 0.00543 Ti in W6 site 322.6 190.6 178.4 0.00552 −0.00205 0.00561 Ti in Al2 site 360.8 184.9 185.2 0.00428 −0.00140 0.00540 Nb in W6 site 324.6 192.2 178.3 0.00551 −0.00205 0.00561 Nb in Al2 site 369.4 182.9 184.8 0.00407 −0.00139 0.00541