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

American Mineralogist

Volumn 91, Issue 11-12, 2006, Pages 1761-1772

  Skomurski, Frances N ^a   Ewing, Rodney C ^a   Rohl, Andrew L ^b,c   Gale, Julian D ^b   Becker, Udo ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

^b CURTIN UNIVERSITY   (Australia)

^c Western Australian Interactive Virtual Environments Centre   (Australia)

Author keywords

Empirical potentials; Force fields; Quantum mechanical; Surface energy; UO2; Uraninite; Uranium dioxide

Indexed keywords

COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; INTERFACIAL ENERGY; OXIDE MINERALS; QUANTUM THEORY; URANIUM DIOXIDE;

CHARGE REDISTRIBUTION; ELECTRONIC STABILIZATION; EMPIRICAL FORCE FIELDS; EMPIRICAL POTENTIALS; FORCE FIELDS; QUANTUM MECHANICAL; QUANTUM-MECHANICAL CALCULATION; URANINITE;

MECHANISMS;

CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; QUANTUM MECHANICS; SURFACE ENERGY; URANINITE;

EID: 33845268036     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am.2006.2180     Document Type: Article

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