The effect of cation ordering and temperature on the high-pressure behaviour of dolomite

Zucchini, Azzurra; Comodi, Paola; Nazzareni, Sabrina; Hanfland, Michael

doi:10.1007/s00269-014-0691-z

Cited by 24 publications

(22 citation statements)

References 24 publications

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“…No significant variations were found in the bulk compressibility of 336 the ordered and disordered crystal structures. Thus, disorder is found not to significantly influence 337 the bulk dolomite compressibility (at least at this level of static calculations, where zero point and 338 thermal pressures are not taken into account), in agreement with experimental observations 339 (Zucchini et al 2014). Table S5.…”

Section: Compressibility 330 331supporting

confidence: 73%

Ab initio study of the dolomite to dolomite-II high-pressure phase transition

Zucchini

Prencipe

Belmonte

et al. 2017

ejm

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Section: Compressibility 330 331supporting

confidence: 73%

Ab initio study of the dolomite to dolomite-II high-pressure phase transition

Zucchini

Prencipe

Belmonte

et al. 2017

ejm

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“…2(b)]. The aforementioned softening of both the ~120 cm -1 and the ~450 cm -1 Dol-I FIR modes is indicative of the displacive character of the Dol-I→Dol-II transition [9,44,48] .…”

Section: Gpamentioning

confidence: 97%

“…4(a)]; the back-transformation of the two dolomite polymorphs exhibits clear hysteresis, resulting (partially) from the first-order character of the Dol-II→ Dol-IIIc transition. On the other hand, the exact Dol-II→Dol-I back-transformation pressure was most likely overstepped upon decompression, as one would not expect any hysteresis effects due to the second-order nature of this transition [9,27,44,48].…”

Section: High-pressure Raman Studies At Ambient Temperature Conductedmentioning

confidence: 99%

“…Since single-crystalline samples and neon as PTM were used in both experiments, the main difference is the Fe 2+ -content of the starting dolomite sample. Despite the fact that the Dol-I→Dol-II transition does not seem to be affected by the dolomite composition, which may stem from the displacive character of the transition [9,28,48], it might be that the transition pressure of the Dol-II→Dol-IIIb/Dol-IIIc first-order transformation is more 'sensitive' to the Fe 2+ -content [9,27].…”

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confidence: 99%

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Effects of hydrostaticity on the structural stability of carbonates at lower mantle pressures: the case study of dolomite

Efthimiopoulos

Germer

Jahn

et al. 2018

High Pressure Research

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We have conducted high pressure far-infrared absorbance and Raman spectroscopic investigations on a natural iron-free dolomite sample up to 40 GPa. Comparison between the present observations and literature results unraveled the effect of hydrostatic conditions on the high pressure dolomite polymorph adopted close to 40 GPa, i.e. the triclinic Dol-IIIc modification. In particular, non-hydrostatic conditions impose structural disorder at these pressures, whereas hydrostatic conditions allow the detection of an ordered Dol-IIIc vibrational response. Hence, hydrostatic conditions appear to be a key ingredient for modeling carbon subduction at lower mantle conditions. Our complementary first-principles calculations verified the far-infrared vibrational response of the ambient-and high-pressure dolomite phases.

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“…Some studies have been carried out on phase relations of binary carbonate solid solutions [13][14][15]. Furthermore, many works focus on the computational chemistry of dolomite: simulation of defects and phase stabilities as a function of temperature and pressure were carried out [16][17][18][19]. In particular, Zucchini et al [16] performed ab initio calculations at the athermal limit (T = 0 K) to study the effect of cation order/disorder on the stability of dolomite.…”

Section: Introductionmentioning

confidence: 99%

(10.4) Face of Ordered and Disordered Dolomite, MgCa(CO3)2: A Computational Study to Reveal the Growth Mechanism

Bruno

Bittarello

2018

Minerals

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In this study, the stability of the (10.4) face of dolomite was systematically investigated. The surface energies at 0 K of the different (10.4) surfaces resulting from the cut of both ordered and disordered bulk structures were determined and compared, to establish how different atomic configurations (surface terminations) can affect the stability of the investigated face. To study the thermodynamic behavior of a surface, a 2D periodic slab model and the ab initio CRYSTAL code were adopted. The surface energies of the (10.4) faces of calcite and magnesite were also calculated in order to compare them with those of the different terminations of the (10.4) face of dolomite. Our calculations showed that the bulk of the dolomite crystal must have an ordered structure to reach the minimum of the energy, whereas the (10.4) surface is more stable when its structure is disordered. A growth model of the (10.4) face has been proposed: the peculiarity of this model consists in the existence of some disordered layers forming at the interface crystal/solution, which arrange in an ordered structure once covered by others disordered layers resulting by the spiral steps propagation.

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The effect of cation ordering and temperature on the high-pressure behaviour of dolomite

Cited by 24 publications

References 24 publications

Ab initio study of the dolomite to dolomite-II high-pressure phase transition

Ab initio study of the dolomite to dolomite-II high-pressure phase transition

Effects of hydrostaticity on the structural stability of carbonates at lower mantle pressures: the case study of dolomite

(10.4) Face of Ordered and Disordered Dolomite, MgCa(CO3)2: A Computational Study to Reveal the Growth Mechanism

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