Computer simulation of CaSiO<sub>3</sub>glass under compression: correlation between Si–Si pair radial distribution function and intermediate range order structure

Lan, Mai Thi; Duong, Tran Thuy; Iitaka, Toshiaki; Hong, Nguyen Van

doi:10.1088/2053-1591/aa70d1

Cited by 7 publications

(4 citation statements)

References 24 publications

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“…2B). In fact, MD simulations on both MgSiO 3 (25) and CaSiO 3 (29) glasses show that transitions to SiO 6 -dominated structures are accompanied by large fractions of edge-and face-sharing SiO 6 octahedra. The lack of pure corner-sharing SiO 6 octahedra in these glasses (and presumably melts) is likely due to the inefficient packing of cornersharing structural motifs, as suggested by the much larger bond distances.…”

Section: Significancementioning

confidence: 99%

Pressure-induced structural change in MgSiO ₃ glass at pressures near the Earth’s core–mantle boundary

Kono

Shibazaki

Kenney‐Benson

et al. 2018

Proc. Natl. Acad. Sci. U.S.A.

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Knowledge of the structure and properties of silicate magma under extreme pressure plays an important role in understanding the nature and evolution of Earth's deep interior. Here we report the structure of MgSiO glass, considered an analog of silicate melts, up to 111 GPa. The first (r1) and second (r2) neighbor distances in the pair distribution function change rapidly, with r1 increasing and r2 decreasing with pressure. At 53-62 GPa, the observed r1 and r2 distances are similar to the Si-O and Si-Si distances, respectively, of crystalline MgSiO akimotoite with edge-sharing SiO structural motifs. Above 62 GPa, r1 decreases, and r2 remains constant, with increasing pressure until 88 GPa. Above this pressure, r1 remains more or less constant, and r2 begins decreasing again. These observations suggest an ultrahigh-pressure structural change around 88 GPa. The structure above 88 GPa is interpreted as having the closest edge-shared SiO structural motifs similar to those of the crystalline postperovskite, with densely packed oxygen atoms. The pressure of the structural change is broadly consistent with or slightly lower than that of the bridgmanite-to-postperovskite transition in crystalline MgSiO These results suggest that a structural change may occur in MgSiO melt under pressure conditions corresponding to the deep lower mantle.

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Section: Significancementioning

confidence: 99%

Pressure-induced structural change in MgSiO ₃ glass at pressures near the Earth’s core–mantle boundary

Kono

Shibazaki

Kenney‐Benson

et al. 2018

Proc. Natl. Acad. Sci. U.S.A.

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“…Highly radioactive liquid waste (HLW) resulting from spent nuclear fuel reprocessing is highly hazardous to human beings and the environment, due to its radioactivity and biological toxicity. The safe disposal of HLW has drawn a great deal of attention from the public and governments [1][2][3][4][5][6]. Currently, vitrification is a worldwide recognized method to immobilize HLW, and borosilicate glasses have been employed to immobilize HLW on an industrial scale in several countries [7][8][9].…”

Section: Introductionmentioning

confidence: 99%

Effect of V₂O₅ on crystallization tendency and chemical durability of Mo-bearing aluminoborosilicate glass

Lian

Zhang

et al. 2020

Mater. Res. Express

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AbstactThe effect of V 2 O 5 addition on molybdates crystallization tendency, glass structure and chemical durability of aluminoborosilicate glass belonging to SiO 2 -B 2 O 3 -CaO-Na 2 O-Al 2 O 3 -MoO 3 system has been studied. The results confirm that V 2 O 5 addition can effectively suppress the crystallization tendency of powellite and enhance the molybdenum solubility in the glass. The MoO 3 solubility limit is found to be 2.8 mol% in the V 2 O 5 -containing aluminoborosilicate glass. Raman results reveal that V 2 O 5 addition seems to modify the local structural environment of isolated MoO 4 units and increase their chemical disorder in the glass, which is favored for molybdenum incorporation in the glass. The molar volume and glass transition temperature of samples are found to depend on V 2 O 5 content. Product consistency test (PCT) results show that the normalized leaching rates of the V 2 O 5 -containing aluminoborosilicate glass maintain at a fairly low level compared with standard borosilicate glassy waste form.

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“…Nevertheless, this is a planned feature for future releases of LiquidDiffract, as is support for more complex background scaling such as Q-dependent background corrections. We also welcome feature requests or bug reports via the github issue tracker (Mead and Mountjoy 2006;Lan et al 2017b) and experimental studies (Yin et al 1986;Eckersley et al 1988;Gaskell et al 1991;Taniguchi et al 1997;Benmore et al 2010;Skinner et al 2012;Salmon et al 2019). b The T(r) of MgSiO 3 liquid at ambient pressure was calculated by LiquidDiffract at 0 = 0.07816 atoms∕Å 3 ( 2.606 g∕cm 3 ), with 0 extracted using the density refinement feature.…”

Section: Further Developmentmentioning

confidence: 99%

LiquidDiffract: software for liquid total scattering analysis

Heinen

Drewitt

2022

Phys Chem Minerals

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LiquidDiffract is an open source, Python-based graphical application for X-ray total scattering analysis of liquids and disordered solids. The software implements procedures to obtain information on macroscopic bulk properties and local atomic-scale structure of monatomic or polyatomic samples from X-ray total scattering data. LiquidDiffract provides an easy to use interface with tools to perform background subtraction; calculation, normalisation, and refinement of the reciprocal-space structure factor and real-space correlation functions; and the extraction of structural information such as bond lengths, coordination number, and bulk density. The software is well suited to investigations of amorphous materials at extreme conditions, such as studies of high-pressure melt structure, polyamorphic phase transitions, and liquid equations of state. The open-source distribution and graphical interface will be of particular benefit to researchers who are new to the field. In this article we describe the distribution, system requirements, and installation of LiquidDiffract, and detail the data processing workflow and underlying numerical methods.

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Computer simulation of CaSiO₃glass under compression: correlation between Si–Si pair radial distribution function and intermediate range order structure

Cited by 7 publications

References 24 publications

Pressure-induced structural change in MgSiO ₃ glass at pressures near the Earth’s core–mantle boundary

Pressure-induced structural change in MgSiO ₃ glass at pressures near the Earth’s core–mantle boundary

Effect of V₂O₅ on crystallization tendency and chemical durability of Mo-bearing aluminoborosilicate glass

LiquidDiffract: software for liquid total scattering analysis

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Computer simulation of CaSiO3glass under compression: correlation between Si–Si pair radial distribution function and intermediate range order structure

Cited by 7 publications

References 24 publications

Pressure-induced structural change in MgSiO 3 glass at pressures near the Earth’s core–mantle boundary

Pressure-induced structural change in MgSiO 3 glass at pressures near the Earth’s core–mantle boundary

Effect of V2O5 on crystallization tendency and chemical durability of Mo-bearing aluminoborosilicate glass

LiquidDiffract: software for liquid total scattering analysis

Contact Info

Product

Resources

About

Computer simulation of CaSiO₃glass under compression: correlation between Si–Si pair radial distribution function and intermediate range order structure

Pressure-induced structural change in MgSiO ₃ glass at pressures near the Earth’s core–mantle boundary

Pressure-induced structural change in MgSiO ₃ glass at pressures near the Earth’s core–mantle boundary

Effect of V₂O₅ on crystallization tendency and chemical durability of Mo-bearing aluminoborosilicate glass