Density-functional study of Zr-based actinide alloys : 2. U-Pu-Zr system

• Density-functional theory, previously used to describe phase equilibria in the U-Zr alloys [A. Landa, P. Soderlind, P.E.A. Turchi, L. Vitos, A. Ruban, J. Nucl. Mater. 385 (2009) 68[, is applied to study ground-state properties of the bcc U-Pu-Zr solid solutions. Calculated heats of formation of the Pu-U and Pu-Zr alloys are in a good agreement with CALPHAD assessments. We found that account for spin-orbit coupling is important for successful description of Pu-containing alloys.

Nyckelord

constituent redistribution

phase-diagram

delta-pu

approximation

temperature

transition

pressures

plutonium

cerium

fuel

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