High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion

Physics and Chemistry of Minerals

Volumn 38, Issue 3, 2011, Pages 223-239

  Prencipe, Mauro ^a   Scanavino, Isacco ^a   Nestola, Fabrizio ^b   Merlini, Marco ^c   Civalleri, Bartolomeo ^a   Bruno, Marco ^a   Dovesi, Roberto ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b UNIVERSITY OF PADOVA   (Italy)

^c UNIVERSITY OF MILAN   (Italy)

Author keywords

Ab initio calculations; Beryl; Bulk modulus; Compressibility; Thermal expansion; Thermo elastic properties

Indexed keywords

AB INITIO CALCULATIONS; BERYL; BULK MODULUS; CELL VOLUME; ELASTIC PROPERTIES; EXPERIMENTAL DATA; GEOMETRIC EFFECTS; HARMONIC APPROXIMATION; LOW-FREQUENCY MODES; ROOM TEMPERATURE; SOFT MODES; STATIC PRESSURE; THERMAL BEHAVIOURS; THERMAL EXPANSION COEFFICIENTS; THERMAL PRESSURE; THERMO-ELASTIC PROPERTIES; TOTAL PRESSURE; UNIT-CELL VOLUME; VIBRATIONAL FREQUENCIES; VIBRATIONAL MODES; ZERO POINT;

CALCULATIONS; COMPRESSIBILITY; ELASTIC MODULI; ELASTICITY; HAMILTONIANS; HARMONIC FUNCTIONS; PHASE TRANSITIONS; SILICATE MINERALS; TEMPERATURE; THERMODYNAMICS; THERMOELASTICITY;

THERMAL EXPANSION;

ALUMINUM COMPOUND; BERYL; BULK MODULUS; COMPRESSIBILITY; HIGH PRESSURE; THERMAL EXPANSION; THERMOELASTICITY; VIBRATION;

EID: 79952069003     PISSN: 03421791     EISSN: 14322021     Source Type: Journal    
DOI: 10.1007/s00269-010-0398-8     Document Type: Article

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