First-principles phase diagram of the Ce-Th system

• Ab initio total energy calculations based on the exact muffin-tin orbitals (EMTO) theory are used to determine the high pressure and low-temperature phase diagram of Ce and Th metals as well as the Ce43Th57 disordered alloy. The compositional disorder for the alloy is treated in the framework of the coherent potential approximation. The equation of state for Ce, Th, and Ce43Th57 has been calculated up to 1 Mbar in good comparison with experimental data: upon compression the Ce-Th system undergoes crystallographic phase transformation from a fcc to a body-centered-tetragonal structure and the transition pressure increases with Th content in the alloy.

Nyckelord

generalized gradient approximation

crystal-structures

brillouin-zone

special points

alloy system

cerium

gpa

metals

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