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Stress-induced phase transformation in nanocrystalline UO2 [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy, 2009.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Additional Creators
Los Alamos National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
We report a stress-induced phase transfonnation in stoichiometric UO₂ from fluorite to the α-PbO₂ structure using molecular dynamics (MD) simulations and density functional theory (DFT) calculations. MD simulations, performed on nanocrystalline microstructure under constant-stress tensile loading conditions, reveal a heterogeneous nucleation of the α-PbO₂ phase at the grain boundaries followed by the growth of this phase towards the interior of the grain. The DFT calculations confinn the existence of the α-PbO₂ structure, showing that it is energetically favored under tensile loading conditions.
Report Numbers
E 1.99:la-ur-09-00761
E 1.99: la-ur-09-761
la-ur-09-761
la-ur-09-00761
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Note
Published through SciTech Connect.
01/01/2009.
"la-ur-09-00761"
" la-ur-09-761"
Scripta Materiala FT
Uberuaga, Blas Pedro; Desai, Tapan.
Funding Information
AC52-06NA25396
View MARC record | catkey: 14445147