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Download filePrediction of irradiation spectrum effects in pyrochlores
journal contribution
posted on 2015-03-06, 16:28 authored by B.P. Uberuaga, C. Jiang, C.R. Stanek, K.E. Sickafus, Chris Scott, Roger SmithThe 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.
Funding
This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the (U.S.) Department of Energy under contract DE-AC52- 06NA25396.
History
School
- Science
Department
- Mathematical Sciences
Published in
JOMVolume
66Issue
12Pages
2578 - 2582 (5)Citation
UBERUAGA, B.P. ... et al, 2014. Prediction of irradiation spectrum effects in pyrochlores. JOM, 66 (12), pp. 2578 - 2582.Publisher
Springer / © The Minerals, Metals & Materials SocietyVersion
- AM (Accepted Manuscript)
Publisher statement
This work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/Publication date
2014Notes
The final publication is available at Springer via http://dx.doi.org/10.1007/s11837-014-1158-xISSN
1047-4838Publisher version
Language
- en