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

作者：Landa A^*; Soederlind P; Turchi P E A; Vitos L; Ruban A

来源：Journal of Nuclear Materials, 2009, 393(1): 141-145.

DOI：10.1016/j.jnucmat.2009.05.014

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.

• 出版日期2009-8-15