Experimental study of the elasticity of single crystalline calcite under high pressure (the calcite I—calcite II transition at 14.6 kbar)

Thanh, D. Vo; Lacam, A.

doi:10.1016/0031-9201(84)90007-4

Cited by 85 publications

(19 citation statements)

References 14 publications

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“…Then Z = 10 with this volume gives the density of calcite III to be 3.62 g/cm 3 , which is too high (29 % density increase) compared with the density of calcite II of 2.81 g/cm 3 at 1.5 GPa obtained here, and is again highly implausible, considering the fact that the calcite II to III transition proceeds sharply, and that calcite III reverts to calcite immediately on release of pressure, as reported by Singh and Kennedy (1974) and Vo Thanh and Lacam (1984). It is to be noted that aragonite, 8 % more dense than calcite, persists metastably at ambient conditions for thousands of years.…”

Section: Discussioncontrasting

confidence: 57%

The crystal data and stability of calcite III at high pressures based on single-crystal X-ray experiments

Hagiya

Matsui

Kimura

et al. 2005

Journal of Mineralogical and Petrological Sciences

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Single crystal X ray experiments have been performed for calcite, calcite II, and calcite III at 300 K and pressures up to 4.1 GPa. The volume decrease from calcite to calcite II is estimated to be 0.54 cm 3 /mol (1.5 %) at 1.5 GPa, which compares well with the value 0.48 cm 3 /mol in the calcite to calcite II transition at 1.4 GPa reported previously based on piston cylinder volume compression experiments. The crystal data of calcite III have been determined using single crystal X ray analyses at 300 K and pressures between 2.3 and 4.1 GPa. The calcite III crystal is found to be monoclinic with the space group either C2, Cm, or C2/m from the systematic absence of reflections, and with the refined cell parameters of a = 8.707(7), b = 9.315(6), c = 6.154(4) A , and = 115.18(2) at 2.3 GPa. These crystal data of calcite III at 2.3 GPa yield a density of 2.94 g/cm 3 for Z = 8, which is much less than the previously estimated densities, ranging from 3.11 to 3.28 g/cm 3 at pressures from 1.9 to 2.9 GPa, using powder X ray analyses based on orthorhombic structural models for calcite III, but is generally consistent with the reported data by the piston cylinder experiments. Thus the present study reveals the density of calcite III is substantially less than that of aragonite (3.02 g/cm 3 at 2.3 GPa), indicating that calcite III is metastable with respect to aragonite at high pressures.

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Section: Discussioncontrasting

confidence: 57%

The crystal data and stability of calcite III at high pressures based on single-crystal X-ray experiments

Hagiya

Matsui

Kimura

et al. 2005

Journal of Mineralogical and Petrological Sciences

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“…The energy parameters were fitted to equilibrium structural data (cell constants and atomic fractional coordinates), elastic constants, vibrational frequencies at the centre of the Brillouin zone (wave vector K = 0) and, (Effenberger et al 1981), elastic constants (averages of data by Dandekar and Ruoff (1968) and by Thanh and Lacam (1984)) and dielectric tensor components (Deer et al 1966;Kaye and Laby 1982) for the SM case only, dielectric tensor components, using the THBFIT program (Leslie 1985). The input data are all the experimental quantities referred to above, and initial trial values for the energy parameters to be optimized.…”

Section: Optimization Of Potentialsmentioning

confidence: 99%

Interatomic potentials for CaCO3 polymorphs (calcite and aragonite), fitted to elastic and vibrational data

et al. 1992

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Abstract. Calcite and aragonite have been modeled using rigid-ion, two-body Born-type potentials, supplemented by O-C-O angular terms inside the CO3 groups. A shell model has also been developed for calcite. Atomic charges, repulsive parameters and force constants have been optimized to reproduce the equilibrium crystal structures, the elastic constants and the Raman and infrared vibrational frequencies. The rigid-ion potential RIM (atomic charges: Zo = -0.995 e, Zc = 0.985 e, Zc, = 2.0 e) fitted to calcite properties is able to account for those of aragonite as well. Experimental unit-cell edges, elastic constants, internal and lattice frequencies are reproduced with average relative errors of 2.1, 5.5, 2.4, 15.1% for calcite and of 0.2, 19.4, 2.5, 11.8 % for aragonite, respectively. The RIM potential is suitable for thermodynamic and phase diagram simulations in the CaCO3 system, and is discussed and compared to other potentials.

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“…It is best known by its property of perfect cleavage in the [10 11] direction. Extensive research has been conducted for single-crystal elastic properties by means of ultrasonics [7] and Brillouin spectroscopy [8]. It has also been simulated with the aid of quasi harmonic approximation [9].…”

Section: Introductionmentioning

confidence: 99%

Auxeticity of Calcite and Aragonite polymorphs of CaCO³ and crystals of similar structure

Aouni¹,

Wheeler²

2008

Physica Status Solidi (b)

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Auxeticity of Calcium Carbonate CaCO3 is explored for the polymorphs commonly known as calcite, which is trigonal, and aragonite, which is orthorhombic. A decomposition of the compliance tensor is presented for the trigonal and orthorhombic classes that simplifies the analysis of extreme values of Lamé compliance and Poisson's ratio. Simple criteria for the determination of auxeticity are proposed and discussed for a wide variety of trigonal and orthorhombic crystals. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Experimental study of the elasticity of single crystalline calcite under high pressure (the calcite I—calcite II transition at 14.6 kbar)

Cited by 85 publications

References 14 publications

The crystal data and stability of calcite III at high pressures based on single-crystal X-ray experiments

The crystal data and stability of calcite III at high pressures based on single-crystal X-ray experiments

Interatomic potentials for CaCO3 polymorphs (calcite and aragonite), fitted to elastic and vibrational data

Auxeticity of Calcite and Aragonite polymorphs of CaCO³ and crystals of similar structure

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Experimental study of the elasticity of single crystalline calcite under high pressure (the calcite I—calcite II transition at 14.6 kbar)

Cited by 85 publications

References 14 publications

The crystal data and stability of calcite III at high pressures based on single-crystal X-ray experiments

The crystal data and stability of calcite III at high pressures based on single-crystal X-ray experiments

Interatomic potentials for CaCO3 polymorphs (calcite and aragonite), fitted to elastic and vibrational data

Auxeticity of Calcite and Aragonite polymorphs of CaCO3 and crystals of similar structure

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Auxeticity of Calcite and Aragonite polymorphs of CaCO³ and crystals of similar structure