Density-functional study of Zr-based actinide alloys

• Density-functional formalism is applied to study the phase equilibria in the U-Zr system. The obtained ground-state properties of the gamma (bcc) and delta (02) phases are in good agreement with experimental data. The decomposition curve for the gamma-based U-Zr solutions is calculated. We argue that stabilization of the delta-UZr2 phase relative to the alpha-Zr (hcp) structure is due to an increase of the Zr d-band occupancy that occurs when U is alloyed with Zr.

Nyckelord

phase

transition

zirconium

gradient

approximation

calorimetry

delta-uzr2

stability

enthalpy

energy

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ref (ämneskategori)

art (ämneskategori)