Abstract

We report a first-principles study of the structure and phase transition of Ce x Th 1− x ( x=0.0,0.2,0.43,0.5,0.6,0.76 and 1.00) alloys. The structural properties of Ce x Th 1− 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 Ce x Th 1− x . The transition pressure as a function of the Ce concentration of the Ce x Th 1− x alloys can be well described as a second-order polynomial: P = 70.00 − 32.08 x − 22.93 x 2 .

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