TY - JOUR
T1 - Structural changes in zirconolite under α-decay
AU - Chappell, Helen F.
AU - Dove, Martin T.
AU - Trachenko, Kostya
AU - McKnight, Ruth E.A.
AU - Carpenter, Michael A.
AU - Redfern, Simon A.T.
PY - 2013/2/6
Y1 - 2013/2/6
N2 - We report the simulation of alpha recoil cascades in zirconolite (CaZrTi2O7) 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.
AB - We report the simulation of alpha recoil cascades in zirconolite (CaZrTi2O7) 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.
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U2 - 10.1088/0953-8984/25/5/055401
DO - 10.1088/0953-8984/25/5/055401
M3 - Article
AN - SCOPUS:84872162823
SN - 0953-8984
VL - 25
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 5
M1 - 055401
ER -