Stress-induced phase transformation in nanocrystalline UO2

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We report a stress-induced phase transfonnation in stoichiometric UO{sub 2} from fluorite to the {alpha}-PbO{sub 2} 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 {alpha}-PbO{sub 2} 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 {alpha}-PbO{sub 2} structure, showing that it is energetically favored under tensile loading conditions.

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Uberuaga, Blas Pedro & Desai, Tapan January 1, 2009.

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We report a stress-induced phase transfonnation in stoichiometric UO{sub 2} from fluorite to the {alpha}-PbO{sub 2} 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 {alpha}-PbO{sub 2} 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 {alpha}-PbO{sub 2} structure, showing that it is energetically favored under tensile loading conditions.

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  • Journal Name: Scripta Materiala

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  • Report No.: LA-UR-09-00761
  • Report No.: LA-UR-09-761
  • Grant Number: AC52-06NA25396
  • Office of Scientific & Technical Information Report Number: 956395
  • Archival Resource Key: ark:/67531/metadc930120

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  • January 1, 2009

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  • Nov. 13, 2016, 7:26 p.m.

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  • Dec. 12, 2016, 5:09 p.m.

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Uberuaga, Blas Pedro & Desai, Tapan. Stress-induced phase transformation in nanocrystalline UO2, article, January 1, 2009; [New Mexico]. (digital.library.unt.edu/ark:/67531/metadc930120/: accessed October 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.