Thermodynamics of mixing in MgSiO3-Al2O3 perovskite and ilmenite from ab initio calculations

Earth and Planetary Science Letters

Volumn 295, Issue 3-4, 2010, Pages 477-486

  Jung, D Y ^a   Vinograd, V L ^b   Fabrichnaya, O B ^c   Oganov, A R ^d,e   Schmidt, M W ^a   Winkler, B ^b  

^a ETH ZURICH   (Switzerland)

^b GOETHE UNIVERSITY   (Germany)

^c TU BERGAKADEMIE FREIBERG   (Germany)

^d STONY BROOK UNIVERSITY   (United States)

^e MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

Ab initio; Cluster expansion; Double defect method; Solid solutions; Thermal modeling

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; CLUSTER EXPANSION; COMPOSITION MODEL; COUPLED SUBSTITUTION; DATA BASE; DOUBLE DEFECT METHOD; EFFECTIVE INTERACTIONS; ENDMEMBERS; ENTHALPY DIFFERENCES; ILMENITE STRUCTURE; MONTE CARLO; MONTE CARLO SIMULATION; SUPER CELL; SUPERCELL STRUCTURES; TEMPERATURE DEPENDENT; THERMAL MODELING; THERMODYNAMIC EFFECT; THERMODYNAMIC INTEGRATION; TOTAL ENERGY;

ALUMINUM; CALCULATIONS; COMPUTER SIMULATION; CRYSTALLIZATION; DEFECT STRUCTURES; ENTHALPY; ILMENITE; MIXING; MONTE CARLO METHODS; OXIDE MINERALS; PEROVSKITE; PHASE EQUILIBRIA; SILICATE MINERALS; SOLIDIFICATION; THERMAL EXPANSION; THERMOANALYSIS; THERMODYNAMICS;

SOLID SOLUTIONS;

ENTHALPY; ILMENITE; ION EXCHANGE; MIXING; MONTE CARLO ANALYSIS; PEROVSKITE; PHASE EQUILIBRIUM; SOLID SOLUTION; THERMODYNAMICS;

EID: 77953721598     PISSN: 0012821X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.epsl.2010.04.026     Document Type: Article

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