About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Spectroscopic Methods and Analysis for Nuclear Energy Related Materials
|
| Presentation Title |
Chemical bonding in UO3 polymorphs: a QTAIM–Hessian-matrix perspective on short U–O and oxo bonds |
| Author(s) |
Ruilong Han, Luis A. Casillas Trujillo, Gianguido Baldinozzi |
| On-Site Speaker (Planned) |
Gianguido Baldinozzi |
| Abstract Scope |
Predicting the performance, safety, and operational lifetime of nuclear fuels requires a comprehensive understanding of how uranium oxides behave in extreme environments. This contribution investigates the structural organization and chemical bonding characteristics within the UO2, U3O8, and UO3 systems. By pairing advanced characterization techniques—specifically diffraction and neutron total scattering—with the Quantum Theory of Atoms in Molecules and ab-initio modeling, we discuss the complex interplay between the electronic behavior and changes across multiple length and time scales. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Nuclear Materials, Computational Materials Science & Engineering, Characterization |