Impacts of Am Aggregation on the Bulk Properties of Mixed Oxides (U, Am)O<sub>2</sub> from First Principles
We present a first-principles density functional theory with the Coulomb interaction <i>U</i> (DFT + <i>U</i>) investigation of the bulk properties, including structural, energetic, electronic, and mechanical properties for uranium–americium mixed oxides (U, Am)O<sub>2&...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-11-01
|
| Series: | Physics |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2624-8174/6/4/76 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Summary: | We present a first-principles density functional theory with the Coulomb interaction <i>U</i> (DFT + <i>U</i>) investigation of the bulk properties, including structural, energetic, electronic, and mechanical properties for uranium–americium mixed oxides (U, Am)O<sub>2</sub>. The various Am aggregation contents were investigated to better understand the impact of Am on the nuclear fuel UO<sub>2</sub>. The supercell defect models at different scales were used to describe the solid solution (U, Am)O<sub>2</sub>. The obtained results show that different contents of Am aggregation have a significant impact on the volume and energy of the formation of mixed oxide systems. The results of the electronic structure calculations exhibit no bandgap owing to the mixing of UO<sub>2</sub> and AmO<sub>2</sub>. The mixing enthalpy of the Am aggregation systems is used to describe the phase stability of the solid solution. In particular, the mixing enthalpy of (U, Am)O<sub>2</sub> is significantly reduced as the Am content increases. The elastic properties of the (U, Am)O<sub>2</sub> mixed oxides have also been compared as a function of the Am content. Moreover, the impacts of the whole Pu aggregation content range on the bulk properties for the (U, Pu)O<sub>2</sub> mixed oxides are also discussed. |
|---|---|
| ISSN: | 2624-8174 |