Quantum-mechanical evaluation of Np-incorporation into studtite

American Mineralogist

Volumn 95, Issue 8-9, 2010, Pages 1151-1160

  Shullller, Lindsay C ^a   Ewing, Rodney C ^a   Becker, Udo ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

Density functional theory (DFT); Electronic structure; Np incorporation; Quantum mechanical calculations; Studtite

Indexed keywords

CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ENERGY GAP; MONTE CARLO METHODS; NUCLEAR FUELS; OXIDE MINERALS; QUANTUM THEORY; RADIATION CHEMISTRY; RADIOISOTOPES; URANIUM DIOXIDE;

INCORPORATION MECHANISM; LOW CONCENTRATIONS; OPTIMIZED STRUCTURES; QUANTUM MECHANICAL; QUANTUM-MECHANICAL CALCULATION; RADIOLYSIS OF WATERS; SOLUTION BEHAVIOR; STUDTITE;

SOLID SOLUTIONS;

CRYSTAL STRUCTURE; ESTIMATION METHOD; MECHANICAL PROPERTY; MINERAL ALTERATION; MONTE CARLO ANALYSIS; SIMULATION; STUDTITE;

EID: 77957320393     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am.2010.3493     Document Type: Article

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