New interaction potentials for alkaline earth silicate and borate glasses

Shih, Yueh-Ting; Sundararaman, Siddharth; Ispas, Simona; Huang, Liping

doi:10.1016/j.jnoncrysol.2021.120853

Cited by 12 publications

(23 citation statements)

References 75 publications

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“…Upon increasing temperature, there is thus a site redistribution that is reflected in the evolution of the average CN(Mg-O) near 4.5 in glasses and near 4.7-4.8 in liquids. These values agree with very recent MD simulations for CMS00.50 [Shih et al, 2021]. The Mg-O environment is more ordered in CMS00.50 glass compared to other glasses as seen in the Mg-O PPDF that exhibits a welldefined first peak (Figure 5a).…”

Section: Evolution Of Mg Environment With Temperaturesupporting

confidence: 91%

“…Both models present discrepancies with the Q n proportions determined experimentally by 29 Si NMR for CMS00.50, CMS25.25 and CMS50.00 glasses [Schneider et al, 2003, Sen et al, 2009, Zhang et al, 1997, as these measurements determined higher Q 2 and Q 1 contents and lower Q 3 and Q 4 contents compared to models. A recent MD study with advanced potentials indicates Q n speciation for CMS00.50 and CMS50.00 very similar to our results with an underestimation of Q 2 and an overestimation of Q 3 and Q 4 [Shih et al, 2021]. These results indicate that additional constraints should be incorporated in the models to improve the description of some specific structural units or groups.…”

Section: Comparison Between Atomistic Modelssupporting

confidence: 89%

“…This can be readily obtained from diffraction data using methods such as reverse Monte Carlo (RMC) or Empirical Potential Structure Refinement (EPSR) [Majérus et al, 2004, Nienhuis et al, 2021. Comparatively to glasses, structural data for liquids are lacking, which preclude an evaluation of the glass/melt comparison and do not offer experimental validation for developing new, more accurate potentials in molecular dynamics (MD) simulations [Shih et al, 2021].…”

Section: Introductionmentioning

confidence: 99%

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Structure from glass to melt: a case study along the MgSiO 3 –CaSiO 3 join using neutron and X-ray diffraction

Cormier¹,

Hennet²,

Lelong³

et al. 2022

Comptes Rendus. Géoscience

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Glass and melt structures are inherently complex and disordered with significant changes expected to occur with temperature. In the present paper, a comparison of the structure of glasses and liquids along the MgSiO 3 -CaSiO 3 join is carried out using neutron and X-ray diffraction (XRD). Empirical Potential Structure Refinement (EPSR) simulations were used to fit the experimental data. The average coordination number (CN) and site distribution is obtained for Mg and Ca showing distinct sites between the two cations and higher coordinated sites in the liquids. The major glass to melt modifications is observed at the scale of intermediate range order (IRO) by rearrangement of the (Ca,Mg)-Si and (Ca,Mg)-(Ca,Mg) connections. The structural evolution with temperature, especially concerning the cationic environments, illustrates the differences between glass and melt organization. These changes highlight the important contribution of cations to thermodynamical properties, diffusion and glass forming ability.

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Section: Evolution Of Mg Environment With Temperaturesupporting

confidence: 91%

Section: Comparison Between Atomistic Modelssupporting

confidence: 89%

Section: Introductionmentioning

confidence: 99%

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Structure from glass to melt: a case study along the MgSiO 3 –CaSiO 3 join using neutron and X-ray diffraction

Cormier¹,

Hennet²,

Lelong³

et al. 2022

Comptes Rendus. Géoscience

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“…Glasses of composition 25Li 2 O-20Al 2 O 3 -55B 2 O 3 , 35Na 2 O-20B 2 O 3 -45SiO 2 , and 13Na 2 O-6MgO-10CaO-71SiO 2 were simulated using a GPU-accelerated version of LAMMPS . Using a recently parameterized force field, , we prepared the glasses with varying pressure treatments (0, 0.5, 1.0, and 2.0 GPa), ultimately mimicking the experimental procedure described above. For the LiAlB glass, we tried to increase the simulation pressure further but found crystallization to start appearing at a pressure of around 4 GPa.…”

Section: Methodsmentioning

confidence: 99%

Bond Switching in Densified Oxide Glass Enables Record-High Fracture Toughness

Sørensen

Christensen

et al. 2021

ACS Appl. Mater. Interfaces

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Humans primarily interact with information technology through glass touch screens, and the world would indeed be unrecognizable without glass. However, the low toughness of oxide glasses continues to be their Achilles heel, limiting both future applications and the possibility to make thinner, more environmentally friendly glasses. Here, we show that with proper control of plasticity mechanisms, record-high values of fracture toughness for transparent bulk oxide glasses can be achieved. Through proper combination of gas-mediated permanent densification and rational composition design, we increase the glasses’ propensity for plastic deformation. Specifically, we demonstrate a fracture toughness of an aluminoborate glass (1.4 MPa m0.5) that is twice as high as that of commercial glasses for mobile devices. Atomistic simulations reveal that the densification of the adaptive aluminoborate network increases coordination number changes and bond swapping, ultimately enhancing plasticity and toughness upon fracture. Our findings thus provide general insights into the intrinsic toughening mechanisms of oxide glasses.

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“…Boron potentials for borosilicates were only introduced recently ,− due partly to the difficulty to reproduce changes in boron coordination depending on the composition, among different parameters. However, while only Wang et al potentials contained parameters including both boron and magnesium, which are key elements, at the beginning of the study, new potentials have been developed ,, recently including both species.…”

Section: Introductionmentioning

confidence: 99%

Influence of Magnesium on the Structure of Complex Multicomponent Silicates: Insights from Molecular Simulations and Neutron Scattering Experiments

et al. 2021

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A series of multicomponent glasses containing up to five oxides are studied using classical molecular dynamics simulations and neutron scattering experiments. The focus is on the role of magnesium in determining the structural properties of these glasses and the possible mixed effect during a sodium/ magnesium substitution. Calculated structure functions (pair correlation function and structure factor) rather accurately reproduce their experimental counterpart, and we show that more fine structural features are qualitatively reproduced well, despite some discrepancies in the preferential spatial distribution between sodium and magnesium to aluminum and boron, as well as the nonbridging oxygen, distribution. The simulated systems offer a solid basis to support previous experimental findings on the composition−structure relationship, allowing for further analysis and property calculation. It is confirmed that the substitution of sodium by magnesium leads to the decrease of four-fold boron and a modification of the alkali coordinations with a significant change of the network structure. Specifically, magnesium coordination extracted from numerical simulations highlights a potential dissociation from penta-to tetra-and hexahedral units with increasing MgO contents along the glass series, which could not be resolved experimentally.

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New interaction potentials for alkaline earth silicate and borate glasses

Cited by 12 publications

References 75 publications

Structure from glass to melt: a case study along the MgSiO 3 –CaSiO 3 join using neutron and X-ray diffraction

Structure from glass to melt: a case study along the MgSiO 3 –CaSiO 3 join using neutron and X-ray diffraction

Bond Switching in Densified Oxide Glass Enables Record-High Fracture Toughness

Influence of Magnesium on the Structure of Complex Multicomponent Silicates: Insights from Molecular Simulations and Neutron Scattering Experiments

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