First-principles investigation of the concentration-dependent phase transition of alloys

We report a first-principles study of the structure and phase transition of CexTh1−x (x=0.0,0.2,0.43,0.5,0.6,0.76 and 1.00) alloys. The structural properties of CexTh1−x under pressure are well predicted. The fcc–bct (face-centered cubic to body-centered tetragonal) transition pressure decreases with the increasing Ce concentration in CexTh1−x. The transition pressure as a function of the Ce concentration of the CexTh1−x alloys can be well described as a second-order polynomial: P = 70.00 − 32.08 x − 22.93 x 2 .