First-Principles Study on Mechanical and Optical Behavior of Plutonium Oxide under Typical Structural Phases and Vacancy Defects.

ABSTRACT: The chemical corrosion aging of plutonium is a very important topic. It is easy to be corroded and produces oxidation products of various valence states because of its 5f electron orbit between local and non-local. On the one hand, the phase diagram of plutonium and oxygen is complex, so there is still not enough research on typical structural phases. On the other hand, most of the studies on plutonium oxide focus on PuO₂ and Pu₂O₃ with stoichiometric ratio, while the understanding of non-stoichiometric ratio, especially for Pu₂O_3-x, is not deep enough. Based on this, using the DFT + U theoretical scheme of density functional theory, we have systematically studied the structural stability, lattice parameters, electronic structure, mech

SUBMITTER: Cheng JX 

PROVIDER: S-EPMC9656257 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature