[P] P24~P35 Computational Science

[P25] Thermodynamic Analysis toward Theoretical Phase Diagram Development for U-Zr Alloys and UraniumOxides

○Koki Tanabe¹, Masanori Enoki¹, Yongpeng Tang¹, Taichi Abe² (1. Shimane University, 2. National Institute for Materials Science)

Keywords:

Thermodynamic phase diagram,CALPHAD,First-principles calculation

We construct thermodynamic phase diagrams of U-Zr alloys and U-O oxides via first-principles calculations and the cluster variation method. In δ-UZr₂, the (U,Zr)₂(Zr) sublattice configuration is energetically stable. We also discuss the effect of the +U correction on the resulting phase diagrams.