First-Principles Comparative Study of UN and Zr Corrosion

Authors

Ember L. Sikorski, Boise State University
Thiago H. da Silva, Boise State University
Larry K. Aagesen, Idaho National Laboratory
Brian J. Jaques, Boise State UniversityFollow
Lan Li, Boise State UniversityFollow

Document Type

Article

Publication Date

9-2019

Abstract

We studied surface corrosion effects on Zr and UN using first-principles density functional theory-based calculations. We focused on the energetics of Zr (1000), UN (100) and UN (110) surfaces, exposed to water and oxygen. Average distance between the terminating UN (100) surface and bulk increases due to the presence of additional oxygen content, as well as for the (110) surface. The average distance between the surface layer and bulk is greater in the (110) surface than the (100) surface after water adsorption. Oxygen concentration determines whether H₂ or oxynitrde is formed on the (110) surface. Local density of states and partial charge density show the bonding between the UN surfaces and adsorbates. From an electronic energy of −2 eV to the Fermi level, the majority of electrons are found to be localized around U atoms. Electron localization function calculations further reveal the corrosion mechanism details.

Publication Information

Sikorski, Ember L.; da Silva, Thiago H.; Aagesen, Larry K.; Jaques, Brian J.; and Li, Lan. (2019). "First-Principles Comparative Study of UN and Zr Corrosion". Journal of Nuclear Materials, 523, 402-412. https://doi.org/10.1016/j.jnucmat.2019.06.017