A high throughput computational investigation of the solid solution mechanisms of actinides and lanthanides in zirconolite.

ABSTRACT: In this work, we perform a theoretical investigation of the actinide and lanthanide solid solution mechanisms of zirconolite-2M, prototypically CaZrTi₂O₇, as a candidate immobilisation matrix for plutonium. Solid solution energies were calculated using static atomistic simulations by means of the General Utility Lattice Program, for formulations of relevance to ceramic wasteform deployment, with substitution on the Ca²⁺ and Zr⁴⁺ sites by Ce⁴⁺, Pu⁴⁺, Th⁴⁺, and U⁴⁺, and appropriate charge balance by substitution of Al³⁺ or Fe³⁺ on Ti⁴⁺ sites. In simple solid solutions involving substitution on the Zr⁴⁺ site, we found that whereas substitution of Ce⁴⁺,

SUBMITTER: Dimosthenous S 

PROVIDER: S-EPMC9037047 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature