Computational study of protactinium incorporation effects in Th and Th compounds

Abstract

Protactinium contamination is a mayor issue in the thorium fuel cycle. We investigate, in this work, the consequences of Pa incorporation in vacancy defects and interstitials in Th, ThC and ThN. We calculate charge transfers and lattice distortions due to these incorporations as well as migration paths and energies involved in the diffusion of Pa.

Keywords

• Thorium
• Th compounds
• Protactinium
• Incorporation energies
• Migration energies
• First-principle calculations