title: Structural changes in zirconolite under α-decay.
abstract: We report the simulation of alpha recoil cascades in zirconolite (CaZrTi(2)O(7)) using the molecular dynamics method under a variety of simulation conditions. Interatomic potentials have been developed through fitting to crystalline and melted structures and their energy surfaces obtained from ab initio calculations. Single and double cascades have been modelled, showing that damage recovery in damaged crystalline material is greatly impaired when there are multiple events. The calcium ions are significantly easier to displace than other ions, which is consistent with a recent ab initio study of defect energies.
authors.affiliation: Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK. hc263@cam.ac.uk
authors.forename: Helen F
authors.initials: HF
authors.lastname: Chappell
authors.forename: Martin T
authors.initials: MT
authors.lastname: Dove
authors.forename: Kostya
authors.initials: K
authors.lastname: Trachenko
authors.forename: Ruth E A
authors.initials: RE
authors.lastname: McKnight
authors.forename: Michael A
authors.initials: MA
authors.lastname: Carpenter
authors.forename: Simon A T
authors.initials: SA
authors.lastname: Redfern