Density functional theory and Monte Carlo study of octahedral cation ordering of Al/Fe/Mg cations in dioctahedral 2:1 phyllosilicates

American Mineralogist

Volumn 95, Issue 2-3, 2010, Pages 209-220

  Ortega Castro, J ^a,b   Hernandez Haro N ^a   Dove, M T ^c   Hernandez Laguna A ^a,d   Sainz Diaz C I ^d  

^a CSIC   (Spain)

^b UNIVERSITAT DE LES ILLES BALEARS   (Spain)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^d UNIVERSITY OF GRANADA   (Spain)

Author keywords

Cation ordering; First principles calculations; Monte Carlo; Smectites

Indexed keywords

CALCULATIONS; DENSITY FUNCTIONAL THEORY; HYDROSTATIC PRESSURE; IRON; MONTE CARLO METHODS; QUANTUM THEORY; SILICATES;

CATION DISTRIBUTIONS; CATION ORDERING; FIRST-PRINCIPLES CALCULATION; NEAREST NEIGHBORS; OCTAHEDRAL CATION; QUANTUM-MECHANICAL CALCULATION; SMECTITES; TWO-SPECIES MODELS;

POSITIVE IONS;

CHEMICAL COMPOSITION; CRYSTAL STRUCTURE; ION EXCHANGE; MONTE CARLO ANALYSIS; OPTIMIZATION; PHASE TRANSITION; PHYLLOSILICATE; QUANTUM MECHANICS; SMECTITE; NUMERICAL MODEL;

EID: 77950282961     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am.2010.3273     Document Type: Article

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