Understanding the radiation-induced amorphization of zirconolite using molecular dynamics and connectivity topology analysis

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

“…along the HTB layers Ð highlighting increased structural rearrangement in these areas. We have shown in previous work[8] that there is significant polymerisation of the [TiO x ] polyhedra during radiation damage in zirconolite, and that observation is further evidence of this phenomenon. In close proximity to the PKA track, significant disruption of the crystalline lattice is seen, with large numbers of atoms moving away from their reference crystal site as a result of either physical collisions or from thermal effects due to an energetic shockwave that propagates through the system.…”

“…Despite a good deal of experimental and theoretical studies into the behaviour of ceramics (including zirconolite) undergoing alpha damage [5][6][7] many puzzles remain. Open questions include: Òwhy are some ceramics more resistant to radiation-induced amorphization than others?Ó and Òof those ceramics which have undergone a crystalline to amorphous phase transition, why are some geologically stable?Ó Using topological arguments, we have recently begun to answer both of these questions, by analysing large-scale Molecular Dynamics (MD) simulations of alpha decay in models of zirconolite [8].…”

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].…”

New Order-Parameter-Based Method for Characterizing Radiation Damage in Amorphous Materials

“…These methods include the use of Steinhardt order parameters, 2 ring statistics 3-10 and Maxwell constraint analysis. [11][12][13][14] In all previous studies, Steinhardt order parameters (SOP) are used to obtain information regarding the structure of crystalline materials. However, none of these studies use SOP to provide information regarding the number of displaced particles.…”