Modelling of the thermal dependence of structural and elastic properties of calcite, CaCO3
โ Scribed by A. Pavese, M. Catti, S. C. Parker, A. Wall
- Book ID
- 118771577
- Publisher
- Springer-Verlag
- Year
- 1996
- Tongue
- English
- Weight
- 489 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0342-1791
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๐ SIMILAR VOLUMES
A quasi-harmonic model has been used to simulate the thermodynamic behaviour of the CaCO3 polymorphs, by equilibrating their crystal structures as a function of temperature so as to balance the sum of inner static and thermal pressures against the applied external pressure. The vibrational frequenci
Structural, elastic, and electronic properties of orthorhombic Pbnm CaTiO 3 are studied using both full potential linearized augmented plane wave (FP-LAPW) and plane-wave pseudopotential (PW-PP) methods. Exchange-correlation effects are treated by the generalized gradient approximation (GGA). The eq