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Sarah Hernandez1 Franz Freibert1 John Wills1 Blas Uberuaga1

1, Los Alamos National Laboratory, Los Alamos, New Mexico, United States

Aging of fcc δ-Pu is becoming a forefront challenging problem in Pu science, as we try to understand the effects of radiological decay on the phase stability. The most influential drivers of δ-Pu aging include He and U ingrowth, radiation-induced lattice defect accumulation, and phase instability, which may affect the overall integrity in mechanical and electronic properties. Due to multiple processes that occur while δ-Pu ages, computational efforts, such as DFT, may provide fundamental insight and guidance into the most prominent defects that will impact the stability of the lattice and the electronic properties. We have explored a variety of point defects in unalloyed and Ga-alloyed δ-Pu, which include vacancies, self-interstitials, and defects containing the radioactive daughter decay product, U. Formation energies and binding energies of these defects, and migration barriers of selective defects will be discussed, along with corresponding radial distribution functions (RDFs).

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