Interplay between non-bridging oxygen, triclusters, and fivefold Al coordination in low silica content calcium aluminosilicate melts

Jakse, N.; Bouhadja, Mohammed; Kozaily, Jad; Drewitt, James W. E.; Hennet, Louis; Neuville, Daniel R.; Fischer, Henry E.; Cristiglio, Viviana; Pasturel, A.

doi:10.1063/1.4766920

Cited by 93 publications

(70 citation statements)

References 32 publications

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“…L. Cormier et al studied in details some glasses along the join R=1.57 [27] and in addition of the previous informationthey got also information on the ring statistics, the distribution of the Q species, the number of NBOs, or the existence of triclusters. This interplay between triclusters, NbOs and AlO5 units was also studied by MD simulation for the low silica content composition along the join R=1 [16] enabling to derive also valuable information on the dynamics [33].…”

Section: Discussionmentioning

confidence: 99%

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Neutron diffraction of calcium aluminosilicate glasses and melts

Hennet

Drewitt

Neuville

et al. 2016

Journal of Non-Crystalline Solids

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General rightsThis document is made available in accordance with publisher policies. Please cite only the published version using the reference above. AbstractThe combination of neutron diffraction with aerodynamic levitation and laser heating, pioneered by Neville Greaves and co-workers about 15 years ago, is an important tool for studying the structure of liquid melts. Since the first work on liquid Al2O3 published in 2001, the technique has been largely improved and experiments are now routinely performed at neutron sources, providing interesting structural information on various materials.In this paper, the structure of glass-forming compounds in the system CaO-Al2O3-SiO2 was measured by applying neutron diffraction with aerodynamic levitation. Results obtained in the liquid state above the melting point and from the glass at room temperatures are presented. Various compositions were studied by increasing the silica content and by changing the ratio CaO/Al2O3. As observed using other methods, the main structural changes relate to modification of the Al-O short range order.

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Section: Discussionmentioning

confidence: 99%

“…Our first results obtained for CAS liquids with low silica content have been reported recently in combination with Molecular Dynamics (MD) simulations. [16]. A recent work is also devoted to the study of CAS slags with other compositions [17].…”

Section: Introductionmentioning

confidence: 99%

Neutron diffraction of calcium aluminosilicate glasses and melts

Hennet

Drewitt

Neuville

et al. 2016

Journal of Non-Crystalline Solids

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“…Errors are small, as expected, except for densities measured with the X-ray radiography method (Aksay et al 1979). A switch from four-oxygen to six-oxygen coordination of Al at high Al contents increases the density of Al-rich melts (Jakse et al 2012).…”

Section: Relative Vigor Of Evaporation and Circulation Formentioning

confidence: 98%

Atmosphere-Interior Exchange on Hot, Rocky Exoplanets

Kite

Fegley

Schaefer

et al. 2016

ApJ

117

171

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We provide estimates of atmospheric pressure and surface composition on short-period rocky exoplanets with dayside magma pools and silicate vapor atmospheres. Atmospheric pressure tends toward vapor-pressure equilibrium with surface magma, and magma-surface composition is set by the competing effects of fractional vaporization and surface-interior exchange. We use basic models to show how surface-interior exchange is controlled by the planet's temperature, mass, and initial composition. We assume that mantle rock undergoes bulk melting to form the magma pool, and that winds flow radially away from the substellar point. With these assumptions, we find that: (1) atmosphere-interior exchange is fast when the planet's bulk-silicate FeO concentration is low, and slow when FeO concentration is high; (2) magma pools are compositionally well-mixed for substellar temperatures 2400 K, but compositionally variegated and rapidly variable for substellar temperatures 2400 K; (3) currents within the magma pool tend to cool the top of the solid mantle ("tectonic refrigeration"); (4) contrary to earlier work, many magma planets have time-variable surface compositions. Subject headings: planets and satellites: terrestrial planets -planets and satellites: physical evolution -planets and satellites: surfaces -planets and satellites: individual (Kepler-10 b, CoRoT-7 b, KIC 12557548 b, KOI-2700 b, K2-22 b, K2-19 d, WD 1145+017, 55 Cnc e, HD 219134 b, Kepler-36 b, Kepler-78 b, Kepler-93 b, WASP-47 e). arXiv:1606.06740v1 [astro-ph.EP] 21 Jun 2016 2. SETTING THE SCENE: CURRENTS VERSUS WINDS.Magma pool surface composition, X s , is regulated by magma currents ( §2.2), silicate-vapor winds ( §2.3), and the development of compositionally distinct surface zones ( §2.4). If currents transport much more mass than winds, then X s will be the same as pool-averaged composition X p . However, X s and X p may differ if winds outpace

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“…10,17,29,[31][32][33][34][35][36][37][38][39] Finally, the potential developed by Jakse et al was used to simulate the CAS glass. 40,41 The cutoff was fixed at 8 and 12 Å for the short-range and Coulombic interactions, respectively. This potential has shown to yield an excellent description of the structural, mechanical, and vibrational properties of CAS glasses.…”

Section: Introductionmentioning

confidence: 99%

Glass relaxation and hysteresis of the glass transition by molecular dynamics simulations

Liu

et al. 2018

Phys. Rev. B

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As out-of-equilibrium materials, glasses continually tend to relax toward the metastable supercooled liquid state. Glass relaxation can result in a non-reversible glass transition upon a cooling/reheating cycle. Here, based on molecular dynamics simulations, we present a novel methodology combining thermal cycles and inherent configuration analysis to investigate the features of relaxation and glass transition reversibility. By considering three archetypical silicate glasses, viz., silica, sodium silicate, and calcium aluminosilicate, we show that, for all the glasses considered herein, the enthalpy relaxation can be well described by mode-coupling theory. Further, we demonstrate the existence of a decoupling between enthalpy and volume relaxation. Finally, we show that enthalpy relaxation results in a non-reversible glass transition-the degree of non-reversibility being strongly system-specific.

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Interplay between non-bridging oxygen, triclusters, and fivefold Al coordination in low silica content calcium aluminosilicate melts

Cited by 93 publications

References 32 publications

Neutron diffraction of calcium aluminosilicate glasses and melts

Neutron diffraction of calcium aluminosilicate glasses and melts

Atmosphere-Interior Exchange on Hot, Rocky Exoplanets

Glass relaxation and hysteresis of the glass transition by molecular dynamics simulations

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