An Ab-initio assessment of thermo-elastic properties of CaCO 3 polymorphs: Calcite case

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

Volumn 37, Issue , 2012, Pages 25-33

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

^a UNIVERSITY OF TURIN   (Italy)

Author keywords

Ab initio calculations; Anharmonicity; Calcite; Carbonates; Thermo elastic properties; Vibrational frequency

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; ANHARMONIC CONTRIBUTIONS; ANHARMONICITIES; BRILLOUIN ZONES; CONSTANT PRESSURES; DISPERSION EFFECT; EQUATION OF STATE; EXPERIMENTAL DATA; EXPERIMENTAL VALUES; FUNCTION OF PRESSURE; PHONON DISPERSIONS; ROOM TEMPERATURE; ROOM-TEMPERATURE CONDITIONS; STATIC ENERGY; SUPERCELL APPROACH; TEMPERATURE DEPENDENCE; THERMO-ELASTIC PROPERTIES; TOTAL PRESSURE; UNIT-CELL VOLUME; VIBRATIONAL NORMAL MODES; ZERO PRESSURE;

CALCITE; CALCIUM CARBONATE; CARBONATES; ELASTIC MODULI; ELASTICITY; ENTROPY; SPECIFIC HEAT; TEMPERATURE; THERMOELASTICITY; VIBRATIONAL SPECTRA;

CARBONATE MINERALS;

EID: 84860678817     PISSN: 03645916     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.calphad.2011.12.007     Document Type: Article

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