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

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

Internet

http://hdl.handle.net/20.500.11937/7415

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