Alumina effect on the structure and properties of calcium aluminosilicate in the percalcic region: A molecular dynamics investigation

Atila, Achraf; Ghardi, El Mehdi; Hasnaoui, A.; Ouaskit, S.

doi:10.1016/j.jnoncrysol.2019.119470

Cited by 44 publications

(49 citation statements)

References 54 publications

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“…S1). We observe that the first peaks of the Si-O RDF show maxima at a distance around 1.61 Å , which is in agreement with the data reported in the literature [6,13,16,43]. Additionally, we see that the first peak position, which represents the mean distance between each pair, is unaffected by the type of the modifier.…”

Section: A Local Environment Of the Glasssupporting

confidence: 92%

“…As illustrated in Fig. 6(b) the bridging oxygen have the highest population in the present silicate glasses; this is in agreement with previous experiments and molecular dynamics [6,7,13,47,48]. Moreover, the existence of NBO in all glasses indicates that the network is depolymerized to some extent.…”

Section: B Medium-range Structuresupporting

confidence: 91%

“…The addition of network modifiers results in depolymerization of the glass network, by breaking the Si-O-Si bonds and transforming the BO to nonbridging oxygen (NBO) linked to only one silicon and free oxygen (FO) and sometimes to oxygen triclusters (TBO), as in the case of alkaline and alkaline-earth aluminosilicates. This depolymerization affects remarkably the properties of the glass [6][7][8][9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

“…This clustering of modifiers is * achraf.atila@fau.de crucial as it remarkably affects the mobility of the modifiers and plays a vital role in phase separation [20,23,24]. Moreover, knowing that silicate glasses exhibit phase separation, which is mainly attributed to the clustering of the modifiers [2,6,[25][26][27][28][29][30][31]. It is of great importance to investigate the effect of different modifiers on the structure, know how different modifiers are distributed in the glass matrix, and reveal the driving force behind such behavior.…”

Section: Introductionmentioning

confidence: 99%

“…In order get some insights into the atomic structure of the glass, we use molecular dynamics (MD) simulations, which is an effective method to help to investigate and understand the atomic-scale behavior of materials and have been applied in studying and oxide glasses [6,7,[34][35][36]. We study the effect of the modifier type on the structural properties of a series of modified silicate glasses were the concentration of the modifiers was fixed to 25 mol%.…”

mentioning

confidence: 99%

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Atomic Structure and Modifiers Clustering in Silicate glasses: Effect of Modifier Cations

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Section: A Local Environment Of the Glasssupporting

confidence: 92%

Section: B Medium-range Structuresupporting

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

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Atomic Structure and Modifiers Clustering in Silicate glasses: Effect of Modifier Cations

Atila

2020

Preprint

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On the Relationship between Water Adsorption and Surface Chemistry in Soda‐lime Silicate Glasses

Atila

2024

ChemPhysChem

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Understanding how the surface structure affects the bioactivity and degradation rate of the glass is one of the primary challenges in developing new bioactive materials. Here, classical and reactive molecular dynamics simulations are used to investigate the relationship between local surface chemistry and local adsorption energies of water on three soda‐lime silicate glasses. The compositions of the glasses, (SiO2)65−x(CaO)35(Na2O)x with x=5, 10, and 15, were chosen for their bioactive properties. Analysis of the glass surface structure, compared to the bulk structure, showed that the surface is rich in modifiers and non‐bridging oxygen atoms, which were correlated with local adsorption energies. The reactivity of the glasses is found to increase with higher Na2O content, attributed to elevated Na cations and undercoordinated species at the glass surfaces. The current work provides insights into the relationship between the surface structure, chemistry, and properties in these bioactive glasses and offers a step toward their rational design.

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Insights into Glass-Forming Ability and Elastic Modulus of Al2O3-SiO2-CaO Inclusion-Type Oxides from Molecular Dynamics and Thermodynamic Calculation

Li,

Yang,

et al. 2024

Metall Mater Trans B

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Alumina effect on the structure and properties of calcium aluminosilicate in the percalcic region: A molecular dynamics investigation

Cited by 44 publications

References 54 publications

Atomic Structure and Modifiers Clustering in Silicate glasses: Effect of Modifier Cations

Atomic Structure and Modifiers Clustering in Silicate glasses: Effect of Modifier Cations

On the Relationship between Water Adsorption and Surface Chemistry in Soda‐lime Silicate Glasses

Insights into Glass-Forming Ability and Elastic Modulus of Al2O3-SiO2-CaO Inclusion-Type Oxides from Molecular Dynamics and Thermodynamic Calculation

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