Density-functional study of Zr-based actinide alloys |
| |
| Authors: | Alex Landa Per Söderlind L Vitos |
| |
| Affiliation: | a Lawrence Livermore National Laboratory, Livermore, CA 94551, USA
b Royal Institute of Technology, SE-10044 Stockholm, Sweden |
| |
| Abstract: | Density-functional formalism is applied to study the phase equilibria in the U-Zr system. The obtained ground-state properties of the γ (bcc) and δ (C32) phases are in good agreement with experimental data. The decomposition curve for the γ-based U-Zr solutions is calculated. We argue that stabilization of the δ-UZr2 phase relative to the α-Zr (hcp) structure is due to an increase of the Zr d-band occupancy that occurs when U is alloyed with Zr. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
