Atomistic simulations of helium dynamics in a plutonium lattice

Vladimir Dremov, Philipp Sapozhnikov, Andrey Kutepov, Vladimir Anisimov, Michael Korotin, Alexey Shorikov, Dean L. Preston, Marvin A. Zocher

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31 Citations (Scopus)

Abstract

Density-functional theory is used to calculate unit-cell energies of α-Pu and δ-Pu lattices containing point defects that are manifest in terms of a contaminant He atom. These cell energies are used in the development of a new exp-6 Pu-He interatomic potential. Molecular-dynamics simulations are conducted to investigate the dynamics of individual He atoms and of a cluster of He atoms in a δ-Pu lattice. In both cases, the He atoms are shown to precipitate chain reactions involving split interstitial migration of Pu. The rate of this split interstitial migration is calculated. Molecular dynamics is also used to investigate the dynamics of an isolated He bubble in a δ-Pu lattice. Questions concerning the stability of a He bubble possessing a He-to-vacancy ratio of 3:1 are investigated. Molecular-dynamics simulations investigating the evolution of bubble shape over time are carried out.

Original languageEnglish
Article number224306
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume77
Issue number22
DOIs
Publication statusPublished - 30 Jun 2008
Externally publishedYes

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