(Ca,Sr)CO3 aqueous-solid solution systems: From atomistic simulations to thermodynamic modelling

Physics and Chemistry of the Earth

Volumn 35, Issue 6-8, 2010, Pages 217-232

  Kulik, D A ^a   Vinograd, V L ^b   Paulsen, N ^b   Winkler, B ^b  

^a PAUL SCHERRER INSTITUTE   (Switzerland)

^b GOETHE UNIVERSITY   (Germany)

Author keywords

Calcite; Double Defect Method; Gibbs energy minimization; Lippmann diagram; Solid solution; Strontianite

Indexed keywords

AQUEOUS SOLUTIONS; ATOMISTIC SIMULATIONS; CLUSTER EXPANSION; COMPLEX SYSTEMS; COMPUTER AIDED TOOLS; DIFFERENT STRUCTURE; ELECTROCHEMICAL DATA; ENDMEMBERS; EQUILIBRIUM DISTRIBUTION COEFFICIENT; EXCESS GIBBS FREE ENERGY; EXPERIMENTAL DATA; FORCE-FIELD CALCULATION; GIBBS ENERGY MINIMIZATION; GUGGENHEIM; IDEAL MIXING; LIPPMANN DIAGRAM; MISCIBILITY GAP; MIXING PROPERTY; MOLE FRACTION; MONTE CARLO SIMULATION; POLYVALENT CATIONS; QUADRATIC FORMULATION; QUANTUM MECHANICAL; SOLID SOLUTION SYSTEM; SOLUBILITY DATA; SOLUBILITY PRODUCT; STEPWISE APPROACH; SUPERCELL STRUCTURES; THERMODYNAMIC MODELLING; THERMODYNAMIC VALUES;

ACTINIDES; CALCITE; CALCIUM; CALCIUM CARBONATE; CARBONATE MINERALS; COMPUTER SIMULATION; CRYSTALLIZATION; DEFECT STRUCTURES; GEMS; GIBBS FREE ENERGY; MECHANICAL PROPERTIES; MIXING; MONTE CARLO METHODS; OPTIMIZATION; SOLIDIFICATION; SOLUBILITY; STRONTIUM; STRONTIUM COMPOUNDS; THERMODYNAMICS;

SOLID SOLUTIONS;

AQUEOUS SOLUTION; ARAGONITE; CALCITE; CALCIUM CARBONATE; CONCENTRATION (COMPOSITION); MONTE CARLO ANALYSIS; SIMULATION; SOLUBILITY; STRONTIUM; THERMODYNAMICS;

EID: 77954760857     PISSN: 14747065     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.pce.2010.04.011     Document Type: Article

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