Structure of (Fe<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mi>x</mml:mi></mml:msub></mml:math>Ca<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:math>O)<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mi>y</mml:mi></mml:msub></mml:math>(SiO<mml:math xmlns:mml="h

Drewitt, James W. E.; Sanloup, C.; Bytchkov, Aleksei; Brassamin, Séverine; Hennet, Louis

doi:10.1103/physrevb.87.224201

Cited by 46 publications

(54 citation statements)

References 62 publications

(77 reference statements)

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“…The latter one is characterized by nine peaks (or bumps) indicated in Finally, the peaks (h) and (i), barely visible, are resulting from (SiSi) 3 and (OO) 3 correlations between atoms separated by two shells of neighbors. On average, the total PDF issued from MD is in a reasonable agreement with the one extracted from a X-ray diffraction experiment on liquid basalt by Drewitt et al (2013). Nevertheless the shoulder (c) at 2.4 A was interpreted by these authors as due to…”

Section: Accepted Manuscriptsupporting

confidence: 60%

“…the presence of FeO 6 coordination when we assign this feature mainly to the contribution of CaO bonds (compare Fig.3 with Fig.7 in Drewitt et al, 2013).…”

Section: Accepted Manuscriptmentioning

confidence: 95%

“…Benmore et al, 2010; Cristiglio et al, 2010;Drewitt et al, 2013) but most 25 GPa, and ~5.0 instead of ~ 6.0(0.1) at 35 GPa). However the determination of the Sicoordination number from the experimental X-ray pair distribution function is not free of adjustable parameters and we have emphasized that the density of the MORB melt issuing from the above study is systematically higher than the one observed in other experimental studies.…”

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confidence: 92%

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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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Section: Accepted Manuscriptsupporting

confidence: 60%

“…the presence of FeO 6 coordination when we assign this feature mainly to the contribution of CaO bonds (compare Fig.3 with Fig.7 in Drewitt et al, 2013).…”

Section: Accepted Manuscriptmentioning

confidence: 95%

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confidence: 92%

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

et al. 2017

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“…The data show that the slags are predominantly glassy in nature, which will also be apparent in the PDFs via the absence of long range order. In comparison with diffraction data of Drewitt et al the glass is most closely related to glassy hedenbergite …”

Section: Resultsmentioning

confidence: 65%

Molecular structure of CaO–FeO_x–SiO₂ glassy slags and resultant inorganic polymer binders

et al. 2018

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The molecular structures of CaO–FeOx–SiO2 slags and their inorganic polymer counterparts were determined using neutron and X‐ray scattering with subsequent pair distribution function (PDF) analysis. The slags were synthesized with approximate molar compositions: 0.17CaO–0.83FeO–SiO2 and 0.33CaO–0.67FeO–SiO2 (referred to as low‐Ca and high‐Ca, respectively). The PDF data on the slags reasserted the predominantly glassy nature of this iron‐rich industrial byproduct. The dominant metal‐metal correlation was Fe–Si (3.20‐3.25 Å), with smaller contributions from Fe–Ca (3.45‐3.50 Å) and Fe–Fe (2.95‐3.00 Å). After inorganic polymer synthesis, a rise in the amount of Fe3+ was observed via the shift of the Fe–O bond length to shorter distances. This shortening of the Fe–O distance in the binder is also evidenced by the apparent rise of the Fe–Fe correlation at 2.95‐3.00 Å, although this feature may also suggest a potential aggregation of FeOx clusters. In general, the atomic arrangements of the reaction product was shown to be very similar to the precursor structure and the dominance of the Fe–Si correlation suggests the participation of Fe in the silicate network. The binder was shown to be glassy, as no distinct atom‐atom correlations were observed beyond 8 Å.

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“…4. (Drewitt et al, 2013). With increasing pressure up to 7.5 GPa, energy dispersive X-ray diffraction measurements show that the average Fe-O CN increases to 7.2(3) (Sanloup et al, 2013a).…”

Section: Sample Analysismentioning

confidence: 96%

Viscosity of liquid fayalite up to 9 GPa

Spice

Sanloup

Cochain

et al. 2015

Geochimica et Cosmochimica Acta

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The viscosity of liquid fayalite (Fe 2 SiO 4 ) was determined up to 9.2 GPa and 1850°C using in situ falling sphere viscometry and X-ray radiography imaging. The viscosity of liquid fayalite was found to decrease both along the melting curve and an isotherm, therefore temperature is thought to have little effect on liquid fayalite viscosity at high pressure. The results are in contrast with previous studies on depolymerised silicate melts which found viscosity to increase with pressure. In accordance with recent in situ structural measurements on liquid fayalite, the viscosity decrease is likely a result of the increase in Fe-O coordination with pressure. The results show that liquid silicate viscosities need to be considered on an individual basis and can be strongly dependent on the melt structure and composition. This has important implications for models of planetary differentiation. In particular, terrestrial bodies with high Fe contents and reducing mantle conditions are likely to have had very mobile melts at depth.

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Structure of (FexCa1−xO)y(SiO
James W. E. Drewitt
¹
,
C. Sanloup
²
,
Aleksei Bytchkov
³

et al.

Cited by 46 publications

References 62 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

Molecular structure of CaO–FeO_x–SiO₂ glassy slags and resultant inorganic polymer binders

Viscosity of liquid fayalite up to 9 GPa

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Structure of (FexCa1−xO)y(SiOJames W. E. Drewitt1, C. Sanloup2, Aleksei Bytchkov3 et al.

Cited by 46 publications

References 62 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

Molecular structure of CaO–FeOx–SiO2 glassy slags and resultant inorganic polymer binders

Viscosity of liquid fayalite up to 9 GPa

Contact Info

Product

Resources

About

Structure of (FexCa1−xO)y(SiO
James W. E. Drewitt
¹
,
C. Sanloup
²
,
Aleksei Bytchkov
³

et al.

Molecular structure of CaO–FeO_x–SiO₂ glassy slags and resultant inorganic polymer binders