Ab initio quantum-mechanical calculation of CaCO3 aragonite at high pressure: Thermodynamic properties and comparison with experimental data

European Journal of Mineralogy

Volumn 22, Issue 5, 2010, Pages 693-701

  Ungureanu, Crina Georgeta ^a   Prencipe, Mauro ^a   Cossio, Roberto ^a  

^a UNIVERSITY OF TURIN   (Italy)

Author keywords

Aragonite; Equation of state; First principle calculation; High pressure; Thermodynamic properties

Indexed keywords

BERYLLIUM MINERALS; CALCITE; CALCIUM CARBONATE; CALCULATIONS; ELASTIC MODULI; ENTROPY; EQUATIONS OF STATE; EXPANSION; QUANTUM CHEMISTRY; QUANTUM THEORY; SPECIFIC HEAT; TEMPERATURE DISTRIBUTION; THERMAL EXPANSION; THERMODYNAMIC PROPERTIES;

ARAGONITE; EQUATION OF STATE; EXPERIMENTAL DETERMINATION; FIRST PRINCIPLE CALCULATIONS; HIGH PRESSURE; HIGH PRESSURE AND HIGH TEMPERATURE CONDITIONS; QUANTUM-MECHANICAL CALCULATION; TEMPERATURE AND PRESSURES;

CARBONATE MINERALS;

ARAGONITE; CALCIUM CARBONATE; EQUATION OF STATE; EXPERIMENTAL MINERALOGY; HIGH PRESSURE; QUANTUM MECHANICS; THERMAL EXPANSION; THERMODYNAMIC PROPERTY;

EID: 78649409089     PISSN: 09351221     EISSN: None     Source Type: Journal    
DOI: 10.1127/0935-1221/2010/0022-2054     Document Type: Article

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