A computational study of order-disorder phenomena in Mg2TiO4 spinel (qandilite)

American Mineralogist

Volumn 93, Issue 8-9, 2008, Pages 1363-1372

  Palin, Erika J ^a   Walker, Andrew M ^a   Harrison, Richard J ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

Density functional theory calculations; Mg2TiO4; Monte Carlo simulation; Qandilite; Spinet; Thermodynamics

Indexed keywords

COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; ENTROPY; GROUND STATE; MAGNESIUM COMPOUNDS; PHASE TRANSITIONS; POSITIVE IONS; QUANTUM THEORY; THERMODYNAMICS; TITANIUM COMPOUNDS;

HIGH-TEMPERATURE CUBIC PHASE; INTERATOMIC POTENTIAL MODELS; MG2TIO4; NEAREST-NEIGHBOR INTERACTIONS; ORDER-DISORDER PHENOMENA; QANDILITE; QUANTUM MECHANICAL SIMULATIONS; SPINET;

MONTE CARLO METHODS;

CRYSTAL STRUCTURE; ENTROPY; MODELING; MONTE CARLO ANALYSIS; PHASE TRANSITION; QUANTUM MECHANICS; SPINEL; THERMODYNAMICS;

EID: 49649159893     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am.2008.2896     Document Type: Article

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