High pressure phase transition of Ce–La alloy from first-principles calculations

• The γ–α isostructural and α-bct phase transition of Ce–La alloy were predicated.
• The magnetism disappears in γ–α transition, accompany with the volume collapse.
• The high pressure structural parameters of bct phase were predicted.
• The γ–α transition pressure increases with increasing temperature and La content.

We report the γ–α isostructural transition and α-bct phase transition in Ce–La alloy under pressure within the generalized gradient approximation plus on-site Coulomb interaction (GGA + U) method. The equation of state and volume collapse transition between γ and α phases were predicted. By using quasi-harmonic Debye model, we obtained the γ–α transition boundary. The predicted γ–α transition pressures increase with the increasing temperature and the increasing La concentration in the Ce–La alloy.