MD simulations of phase stability of PuGa alloys: Effects of primary radiation defects and helium bubbles

Dremov, V. V.; Sapozhnikov, F. A.; Ionov, G. V.; Karavaev, A. V.; Vorobyova, M. A.; Chung, B. W.

doi:10.1016/j.jnucmat.2013.05.016

Title: MD simulations of phase stability of PuGa alloys: Effects of primary radiation defects and helium bubbles

Journal Article · Tue May 14 00:00:00 EDT 2013 · Journal of Nuclear Materials

DOI:https://doi.org/10.1016/j.jnucmat.2013.05.016· OSTI ID:1245706

Dremov, V. V. ^[1]; Sapozhnikov, F. A. ^[1]; Ionov, G. V. ^[1]; Karavaev, A. V. ^[1]; Vorobyova, M. A. ^[1]; Chung, B. W. ^[2]

Russian Federal Nuclear Center - Institute of Technical Physics, Chelyabinsk Region (Russia)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

We present classical molecular dynamics (MD) with Modified Embedded Atom Model (MEAM) simulations to investigate the role of primary radiation defects and radiogenic helium as factors affecting the phase stability of PuGa alloys in cooling–heating cycles at ambient pressure. The models of PuGa alloys equilibrated at ambient conditions were subjected to cooling–heating cycles in which they were initially cooled down to 100 K and then heated up to 500 K at ambient pressure. The rate of temperature change in the cycles was 10 K/ns. The simulations showed that the initial FCC phase of PuGa alloys undergo polymorphous transition in cooling to a lower symmetry α'-phase. All the alloys undergo direct and reverse polymorphous transitions in the cooling–heating cycles. The alloys containing vacancies shift in both transitions to lower temperatures relative to the defect-free alloys. The radiogenic helium has much less effect on the phase stability compared to that of primary radiation defects (in spite of the fact that helium concentration is twice of that for the primary radiation defects). Lastly, this computational result agrees with experimental data on unconventional stabilization mechanism of PuGa alloys.

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1245706

Report Number(s):: LLNL-JRNL-600792

Journal Information:: Journal of Nuclear Materials, Vol. 440, Issue 1-3; ISSN 0022-3115

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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References (19)

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Cited By (1)

Isochronal annealing effects on local structure, crystalline fraction, and undamaged region size of radiation damage in Ga-stabilized δ -Pu Olive, D. T.; Wang, D. L.; Booth, C. H. Journal of Applied Physics, Vol. 120, Issue 3 https://doi.org/10.1063/1.4958856	journal	July 2016

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Title: MD simulations of phase stability of PuGa alloys: Effects of primary radiation defects and helium bubbles

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