Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session B17: Matter in Extreme Environments: Hydrides
11:15 AM–2:03 PM,
Monday, March 4, 2019
BCEC
Room: 156A
Sponsoring
Unit:
DCOMP
Chair: Yanming Ma, Jilin Univ
Abstract: B17.00012 : Spin-Lattice Model of Plutonium Hydride Nucleation*
1:51 PM–2:03 PM
Presenter:
Ryan Mullen
(Materials Science Division, Lawrence Livermore National Laboratory)
Authors:
Ryan Mullen
(Materials Science Division, Lawrence Livermore National Laboratory)
Nir Goldman
(Materials Science Division, Lawrence Livermore National Laboratory)
We develop a spin-lattice model of plutonium hydride, PuH2, wherein the presence of a hydrogen atom in an interstitial site is a binary variable. We parameterize the site energy of each interstitial as a function of the number of nearest-neighbor occupied sites from the DFT energies of a small system (NPu = 32). We then compute the phase equilibrium between Pu and PuH2 from the spin-lattice model using a combination of Wang-Landau sampling and histogram reweighting. The size of the critical PuH2 nucleus is then computed using a much larger system than would be accessible with DFT (NPu = 500,000).
*This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Document release number LLNL-ABS-760287.
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