Quantum mechanical vs. empirical potential modeling of uranium dioxide (UO2) surfaces: (111), (110), and (100)

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Quantum mechanical vs. empirical potential modeling of uranium dioxide (UO2) surfaces: (111), (110), and (100)

To evaluate the stability, potential reactivity, and relaxation mechanisms on different uraninite surfaces, surface energy values were calculated and structural relaxation was determined for the (111), (110), and (100) crystallographic faces of uranium dioxide (UO2) using quantum mechanical (density...

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Bibliographic Details
Main Authors:	Skomurski, F., Ewing, R., Rohl, Andrew, Gale, Julian, Becker, U.
Format:	Journal Article
Published:	Mineralogical Society of America 2006
Subjects:	UO2 Uraninite quantum mechanical empirical potentials surface energy - uranium dioxide force ? elds
Online Access:	http://hdl.handle.net/20.500.11937/7415

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