4.5 Article

Origin of Local Structures of U-Co Melts: A First-Principles Study

Journal

FRONTIERS IN MATERIALS
Volume 8, Issue -, Pages -

Publisher

FRONTIERS MEDIA SA
DOI: 10.3389/fmats.2021.821306

Keywords

U-Co melt; local structure; first-principle; SROs; bonding

Funding

  1. National Natural Science Foundation of China [51871132]
  2. Shandong Provincial Natural Foundation, China [ZR2019MB008]

Ask authors/readers for more resources

The local structures of U-Co melts have been studied using first-principle calculations. It is found that U atoms play dual roles, chemical and topological, in the local structures of U-Co melts. The chemical effect of U atoms is strengthened with a higher concentration of U atoms. The interaction between Co and U atoms is barely affected by the compositions. The partial localization of U 5f-electron is responsible for the dual roles of U atoms.
The local structures of U-Co melts have been studied by first-principle calculations. Two sub-peaks are observed in the first peaks of U-U pair distribution functions. The Voronoi polyhedral analyses also show two separate core-shell U-U distances. Therefore, the calculated results propose that U atoms will play dual roles, chemical and topological, in the local structures of U-Co melts. In addition, the chemical effect of U atoms will be strengthened when containing more U atoms. The interaction of Co and U atoms is slightly affected by the compositions. The Co-centered clusters are mostly prism-like or antiprism-like polyhedral, which can be predicted by the solute-solvent model. The distribution of the coordinated numbers of Co atoms is much narrower than that of U atoms, showing relatively stable Co-centered clusters. The chemical and topological roles of U atoms are intuitively observed in the electron density of U-Co melts, which presents both metallic and covalent bonding characteristics for U-U bonds. In the end, we conclude that the partial localization of U 5f-electron is responsible for the dual roles of U atoms. The present results provide a theoretical understanding of the origin of the local structures of U-Co melts.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.5
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available