1 research outputs found
Prediction of irradiation spectrum effects in pyrochlores
The formation energy of cation antisites in pyrochlores (A2B2O7) has been
correlated with the susceptibility to amorphize under irradiation, and thus,
density functional theory calculations of antisite energetics can provide insights
into the radiation tolerance of pyrochlores. Here, we show that the
formation energy of antisite pairs in titanate pyrochlores, as opposed to other
families of pyrochlores (B = Zr, Hf, or Sn), exhibits a strong dependence on the
separation distance between the antisites. Classical molecular dynamics
simulations of collision cascades in Er2Ti2O7 show that the average separation
of antisite pairs is a function of the primary knock-on atom energy that creates
the collision cascades. Together, these results suggest that the radiation
tolerance of titanate pyrochlores may be sensitive to the irradiation conditions
and might be controllable via the appropriate selection of ion beam
parameters