Atomic-scale modeling of crack branching in oxide glass

Luo, Jian; Deng, Binghui; Vargheese, K. Deenamma; Tandia, Adama; DeMartino, Steven E.; Mauro, John C.

doi:10.1016/j.actamat.2021.117098

Cited by 15 publications

(3 citation statements)

References 48 publications

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“…The shear-strain-colored deformation map is also shown for each snapshot except for the initial unloading case to further reveal the deformation landscape. Different from typical crack propagation behaviors of oxide glasses in which a primary crack will propagate rapidly and then branch into multiple secondary ones at instability, 52 the pre-existing crack in these two glass-ceramics samples actually does not propagate noticeably due to the blockage of nanocrystals. Instead, multiple microcracks nucleate and grow at glass-crystal interfaces around the pre-existing crack, some microcracks percolate to form a more dominate crack.…”

Section: Crack Propagation Of Glass-ceramicscontrasting

confidence: 60%

Toward revealing atomic deformation mechanics in lithium disilicate and β‐quartz containing glass‐ceramics

et al. 2021

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The mechanics of glass‐ceramics subjected to sharp contact or other loading conditions remain elusive, even after being commercialized in many industrial applications. We present work herein to reveal atomic details of such deformations that are otherwise extremely difficult to probe experimentally for a lithium disilicate (LS2) and β‐quartz containing glass‐ceramics via molecular dynamics simulations. Specifically, the materials are comprised of LS2 and β‐quartz nanocrystals in a residual glass matrix. Regardless of the deformation mechanism, whether it be nanoindentation or crack propagation for samples with pre‐existing flaws, we observe that the LS2 nanocrystal itself undergoes substantial deformation, either by activating dislocations, forming an amorphization zone, or by initiating microcracks at glass‐crystal interfaces or weak crystallographic planes. In contrast, the β‐quartz nanocrystal is not easily deformed and remains almost intact with minimal plastic deformation, thereby forcing shear flow and crack propagation pathways to predominately occur in the residual glass and/or at interfaces. The dramatic difference between the crystalline phases also manifests itself in the deformation mode of interfaces under pure shear loading, in which shear bands preferably occur at the LS2‐glass interfaces, while cavities form at the β‐quartz‐glass interfaces. These observations significantly advance our understanding of glass‐ceramics and pave ways to exploit the understanding for more applications.

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Section: Crack Propagation Of Glass-ceramicscontrasting

confidence: 60%

Toward revealing atomic deformation mechanics in lithium disilicate and β‐quartz containing glass‐ceramics

et al. 2021

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“…An interaction cutoff of 5.5 Å was used for short‐range interactions, while the long‐range interactions were treated by adopting Fennell damped shifted force (DSF) model, 39 with a damping parameter of 0.25 Å

^{-1}

and of 8.0 Å as a long‐range cutoff. This potential gives a realistic agreement with available experimental data as mentioned in the literature, 6,8,9,40–44 as it was designed to reproduce the structural and mechanical properties of a wide range of oxide glasses.…”

Section: Methodsmentioning

confidence: 69%

“…was used for short-range interactions, while the long-range interactions were treated by adopting Fennell damped shifted force (DSF) model, 39 with a damping parameter of 0.25 Å −1 and of 8.0 Å as a long-range cutoff. This potential gives a realistic agreement with available experimental data as mentioned in the literature, 6,8,9,[40][41][42][43][44] as it was designed to reproduce the structural and mechanical properties of a wide range of oxide glasses. Several LS 2 glasses of stoichiometric composition (Li 2 O) 0.33 -(SiO) 0.67 samples were produced by randomly placing 30 000 atoms in a 3D periodic cubic simulation box while ensuring that there are no overlapping atoms.…”

Section: Simulation Detailsmentioning

confidence: 94%

Pressure‐driven homogenization of lithium disilicate glasses

Bakhouch,

Buchner,

Silveira

et al. 2024

J Am Ceram Soc.

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Lithium disilicate glasses and glass–ceramics are good potential candidates for biomedical applications, solid‐state batteries, and serve as models of nucleation and crystal growth. Moreover, these glasses exhibit a phase separation that influences their nucleation and crystallization behavior. The atomistic mechanisms of the phase separation and their pressure dependence are unclear so far. Here, we used molecular dynamics simulations supported by experiments to assess the spatial heterogeneity of lithium disilicate glasses prepared under pressure. We show that the glass heterogeneity decreases with increasing the pressure under which the system was cooled and almost disappears at pressures around 30 GPa. The origin of the heterogeneity is due to the attraction between Li cations to form clustering channels, which decreases with pressure. Through our results, we hope to provide valuable insights and guidance for making glass–ceramics with controlled crystallization.

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Fracture toughness and destructive mechanism of ductile nanoporous metallic glass and its crystal-impregnated nanocomposite

Zhang,

Xu,

et al. 2023

Sci. China Technol. Sci.

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Atomic-scale modeling of crack branching in oxide glass

Cited by 15 publications

References 48 publications

Toward revealing atomic deformation mechanics in lithium disilicate and β‐quartz containing glass‐ceramics

Toward revealing atomic deformation mechanics in lithium disilicate and β‐quartz containing glass‐ceramics

Pressure‐driven homogenization of lithium disilicate glasses

Fracture toughness and destructive mechanism of ductile nanoporous metallic glass and its crystal-impregnated nanocomposite

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