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

In this work, we perform a theoretical investigation of the actinide and lanthanide solid solution mechanisms of zirconolite-2M, prototypically CaZrTi(2)O(7), as a candidate immobilisation matrix for plutonium. Solid solution energies were calculated using static atomistic simulations by means of th...

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Detalles Bibliográficos
Autores principales: Dimosthenous, Stavrina, Handley, Christopher M., Blackburn, Lewis R., Freeman, Colin L., Hyatt, Neil C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9037047/
https://www.ncbi.nlm.nih.gov/pubmed/35478893
http://dx.doi.org/10.1039/d1ra02914b

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