Effect of plutonium doping on radiation damage in zirconolite: A computer simulation study

Abstract

This is a repository copy of Effect of plutonium doping on radiation damage in zirconolite: A computer simulation study.

Investigation of Nd3+incorporation in Ce‐rhabdophane: Insight from structural flexibility and occupation mechanism

“…Transmutation and synroc treatments are two of the most common ways to isolate transuranic actinides from the biosphere 6,7 . In terms of synroc treatments based on deep geological storage strategy, several mineral ceramics have been verified with the interesting structural stability, including zirconolite, 8,9 pyrochlore, 8,10,11 silicate minerals, 12–14 and phosphate minerals 15–17 . These mineral ceramics have undergone a great deal of preparation in order to trap transuranic actinides in matrix and to better understand the dissolving interactions between groundwater and the surfaces of mineral ceramics.…”

Computational study of the substitution of early actinides and Ce into zirconolite

“…Molecular Dynamics (MD), periodic Density Functional Theory (DFT) and ionic potential models have been used to study zirconolite computationally. MD studies focussed on the modelling of low-energy alpha decay events involving uranium and plutonium in both pristine and Pu-doped zirconolite [21][22][23][24]. Periodic DFT was used to describe the electronic structure [25], study intrinsic defects [26] and investigate the potential build up of He following alpha decay [27].…”

Solid-state diffusion in amorphous zirconolite

“…Although direct simulation of collision cascades gives detailed information about the nature of the damage, producing completely disordered structures by multiple cascade overlaps is not practical, especially for realistic high-energy events and large system sizes 23 . We prepared the amorphous structures by first melting the system at 5000 K, equilibrating the hightemperature liquid for 100 ps and subsequently quenched the liquid slowly to room temperature, 300 K. We note that amorphization by quenching the liquid can be different from radiation-induced amorphization in several respects 9,10,24,25 , however our main motivation is to address a fundamental question of how diffusion is affected by topological disorder in general.…”