Thermodynamic investigation of the CaO–Al2O3–SiO2 system at high P and T through polymer chemistry and convex-hull techniques

Ottonello, G.; Attene, Marco; Ameglio, D.; Belmonte, Donato; Zuccolini, Marino Vetuschi; Natali, Mattia

doi:10.1016/j.chemgeo.2012.09.018

Cited by 33 publications

(21 citation statements)

References 63 publications

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“…Pedersen, 2013) or alternative approaches like those based on chemical and thermodynamic models (e.g. Pelton and Blender, 1986;Ottonello et al, 2013;Belmonte et al, 2014).…”

Section: Introductionmentioning

confidence: 98%

Properties of magmatic liquids by molecular dynamics simulation: The example of a MORB melt

et al. 2017

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International audienceA new atom-atom interaction potential is introduced for describing by classical molecular dynamics (MD) simulation the physical properties of natural silicate melts. The equation of state, the microscopic structure, the viscosity, the electrical conductivity, and the self-diffusion coefficients of ions in a mid-oceanic ridge basalt (MORB) melt are evaluated by MD over a large range of temperature and pressure (1673-3273 K and 0-60 GPa). A detailed comparison with experimental data shows that the model reproduces the thermodynamic, structural and transport properties of a MORB with an unprecedented accuracy. In particular, it is shown that the MORB melt crystallizes at lower mantle conditions into a perovskite phase whose the equation of state (EOS) is compatible with those proposed in the experimental literature. Moreover, in accordance with experimental findings, the simulation predicts not only that the MORB viscosity exhibits a (slight) minimum with the pressure, but also that the viscosity at high temperature remains very low (<100 mPa.s for T > 2273 K) even at high pressure (up to 40 GPa). However the evolution of the electrical conductivity with temperature and pressure is not always the symmetrical of that of the viscosity. In fact, the relationship between viscosity and electrical conductivity shows a crossover at around 2073 K

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“…Pedersen, 2013) or alternative approaches like those based on chemical and thermodynamic models (e.g. Pelton and Blender, 1986;Ottonello et al, 2013;Belmonte et al, 2014).…”

Section: Introductionmentioning

confidence: 98%

Properties of magmatic liquids by molecular dynamics simulation: The example of a MORB melt

et al. 2017

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“…In comparison with algorithms of convex hull analysis described in the literature [19,20,22,24] our solution is more complicated, especially at the stage of phase number determination inside each triangle of the convex hull projection (see step 5 at the Section 2.1). Works [19] and [20] describe the algorithm that uses pure geometric criterion.…”

Section: Discussion Of the Resultsmentioning

confidence: 99%

“…for the each triangle and find all four points of a mesh grid cell containing it as Described algorithm of the convex hull analysis is more complicated than presented in another works [19,20,22,24] and reasons of it are described in the Discussion of the Results.…”

Section: Isothermal Sectionsmentioning

confidence: 98%

“…Rapid growth in the last decade of the convex hull method usage has been occurred for binary [14][15][16], ternary [17][18][19][20][21][22][23][24] and even quaternary [20] systems. Most of these attempts were calculations or software libraries that are not providing a clear interface and convenient way of thermodynamic models description for end users without programming skills.…”

Section: Introductionmentioning

confidence: 99%

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TernAPI program for the calculation of ternary phase diagrams with isolated miscibility gaps by the convex hull method

Voskov

Dzuban

Maksimov

2015

Fluid Phase Equilibria

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“…Phase diagrams of the MgCO 3 -SiO 2 system at (a) 9 GPa, (b) 13 GPa, and (c) 26 GPa. Eutectic point: this study; Melting points of magnesite: Katsura and Ito (1990); Melting points of SiO 2 : Ottonello et al (2013) and Usui and Tsuchiya (2010); transformation boundary of coesite-stishovite: Zhang et al (1996). Filled circle, triangle, and square symbols indicate the eutectic point of each system at 9, 13, and 26 GPa, respectively.…”

Section: Discussionmentioning

confidence: 99%

Decarbonation and melting in MgCO<sub>3</sub>–SiO<sub>2</sub> system at high temperature and high pressure

Kakizawa

Inoue

Suenami

et al. 2015

Journal of Mineralogical and Petrological Sciences

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The decarbonation reaction boundary and the melting temperature in the MgCO 3 -SiO 2 system were investigated up to 26 GPa using a multi-anvil apparatus. It was found that the decarbonation reaction (MgCO 3 + SiO 2 → MgSiO 3 + CO 2 ) occurs below 8 GPa, but it becomes a melting reaction above 8 GPa. The melting system shows a simple eutectic relation. The eutectic point shifts to a higher temperature and more MgCO 3 -rich composition with increasing pressure. The eutectic temperatures at~9 GPa and~26 GPa were found to bẽ 1700°C and~2000°C, respectively. Our results show that magnesite remains stable through the mantle geotherm, at least up to uppermost lower mantle, and that carbon can be transported to the lower mantle as magnesite. If a hot plume brings magnesite back to the upper mantle, it generates carbonatite magma or CO 2 fluid.

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Thermodynamic investigation of the CaO–Al2O3–SiO2 system at high P and T through polymer chemistry and convex-hull techniques

Cited by 33 publications

References 63 publications

Properties of magmatic liquids by molecular dynamics simulation: The example of a MORB melt

Properties of magmatic liquids by molecular dynamics simulation: The example of a MORB melt

TernAPI program for the calculation of ternary phase diagrams with isolated miscibility gaps by the convex hull method

Decarbonation and melting in MgCO<sub>3</sub>–SiO<sub>2</sub> system at high temperature and high pressure

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