Effects of water on the mechanical properties of silica glass using molecular dynamics

Mei, Hai; Yang, Yongjian; Duin, Adri C. T. van; Sinnott, Susan B.; Mauro, John C.; Liu, Lisheng; Fu, Zhengyi

doi:10.1016/j.actamat.2019.07.049

Cited by 30 publications

(21 citation statements)

References 66 publications

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“…Local mechanical stress can facilitate chemical reactions, that typically do not occur in ambient conditions, by lowering the effective activation barriers . The reaction pathway enabled by frictive shear stress depends on the reactant availability at the sliding interface .…”

Section: Resultsmentioning

confidence: 99%

“…Local mechanical stress can facilitate chemical reactions, that typically do not occur in ambient conditions, by lowering the effective activation barriers. 22,23,34,35 The reaction pathway enabled by frictive shear stress depends on the reactant availability at the sliding interface. 35,36 The reduction in wear of sodium silicate with interfacial water (Figures 2-4) is the consequence of differences in mechanically activated reaction pathways occurring at the sliding interface in the absence and presence of water molecules.…”

Section: Structural Change During Mechanochemical Reactions In the mentioning

confidence: 99%

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Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments

et al. 2020

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Understanding surface reactions of silicate glass under interfacial shear is critical as it can provide physical insights needed for rational design of more durable glasses. Here, we performed reactive molecular dynamics (MD) simulations with ReaxFF potentials to study the mechanochemical wear of sodium silicate glass rubbed with amorphous silica in the absence and presence of interfacial water molecules. The effect of water molecules on the shear‐induced chemical reaction at the sliding interface was investigated. The dependence of wear on the number of interfacial water molecules in ReaxFF‐MD simulations was in reasonable agreement with the experimental data. Confirming this, the ReaxFF‐MD simulation was used to find further details of atomistic reaction dynamics that cannot be obtained from experimental investigations only. The simulation showed that the severe wear in the dry condition is due to the formation of interfacial Sisubstrate–O–Sicounter_surface bond that convey the interfacial shear stress to the subsurface and the presence of interfacial water reduces the interfacial bridging bond formation. The leachable sodium ions facilitate surface reactions with water‐producing hydroxyl groups and their key role in the hydrolysis reaction is discussed.

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Section: Resultsmentioning

confidence: 99%

Section: Structural Change During Mechanochemical Reactions In the mentioning

confidence: 99%

Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments

et al. 2020

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“…For this procedure, a simulation time step of 0.5 fs was used. A similar time-step was used for this procedure in other studies [22,35]. First, a simulation domain of 4.95 × 4.95 × 1.53 nm 3 of β-cristobalite was generated containing 2400 atoms in a 2:1 O/Si ratio.…”

Section: Development Of A-siomentioning

confidence: 99%

“…The contribution of ductility in a-SiO 2 at nanoscale is caused by a portion of energy from the stored strain energy that is converted into heat or unrecoverable inelastic deformation [28]. Note that, to simplify the analysis and to be similar to other RMD studies [15,28,35,44], plane stress conditions were used in the x-y plane by setting L z L x and L z L y for this study. An accurate analysis, as well as a comparison in anisotropy of a-SiO 2 under different boundary and loading conditions will be a part of our future work, where the dimensions in all the directions remain the same.…”

Section: Poisson's Ratio and Isotropymentioning

confidence: 99%

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Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study

Reeder

Damone

et al. 2019

Nanomaterials

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Mechanical properties are very important when choosing a material for a specific application. They help to determine the range of usefulness of a material, establish the service life, and classify and identify materials. The size effect on mechanical properties has been well established numerically and experimentally. However, the role of the size effect combined with boundary and loading conditions on mechanical properties remains unknown. In this paper, by using molecular dynamics (MD) simulations with the state-of-the-art ReaxFF force field, we study mechanical properties of amorphous silica (e.g., Young’s modulus, Poisson’s ratio) as a function of domain size, full-/semi-periodic boundary condition, and tensile/compressive loading. We found that the domain-size effect on Young’s modulus and Poisson’s ratio is much more significant in semi-periodic domains compared to full-periodic domains. The results, for the first time, revealed the bimodular and anisotropic nature of amorphous silica at the atomic level. We also defined a “safe zone” regarding the domain size, where the bulk properties of amorphous silica can be reproducible, while the computational cost and accuracy are in balance.

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Investigation of fracture in porous materials: a phase-field fracture study informed by ReaxFF

Newell

2022

Engineering with Computers

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Effects of water on the mechanical properties of silica glass using molecular dynamics

Cited by 30 publications

References 66 publications

Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments

Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments

Effect of Domain Size, Boundary, and Loading Conditions on Mechanical Properties of Amorphous Silica: A Reactive Molecular Dynamics Study

Investigation of fracture in porous materials: a phase-field fracture study informed by ReaxFF

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