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

Результат исследований: Вклад в журналСтатьярецензирование

31 Цитирования (Scopus)


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.

Язык оригиналаАнглийский
Номер статьи224306
ЖурналPhysical Review B - Condensed Matter and Materials Physics
Номер выпуска22
СостояниеОпубликовано - 30 июн. 2008
Опубликовано для внешнего пользованияДа


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