Atomic Scale Chemo-mechanics of Silica: Nano-rod Deformation and Water Reaction

Silva, E. C. C. M.; Li, J.; Liao, Dongyi; Subramanian, Sundararaman; Zhu, Ting; Yip, Sidney

doi:10.1007/s10820-006-9008-y

Cited by 17 publications

(12 citation statements)

References 85 publications

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“…[48] Future research lies in addressing the impact of a larger number of hierarchy levels on the mechanical properties of silica nanostructures and the effect of water and hydrogen termination on hierarchical silica. Interestingly, a previous study used the semiempirical QM methods, PM3, and PM5 along with the BKS potential and found that water reduces the critical stress and failure strain of silica nanorods, [42] and it is expected that similar effects might be crucial for the system considered here as well.…”

Section: Discussionmentioning

confidence: 91%

“…For example, silica nanorods modeled using the Beest-Kramer-Santen (BKS) and Tsuneyuki-Tsukada-Aoki-Matsui (TTAM) potentials showed a softening effect when under tension. [41,42] Another study conducted ab initio simulations using the projector-augmented-wave (PAW) method and found a pressure dependence on the bulk modulus of silica. [43] Experimental measurements of silver nanowires loaded in tension along the [0 1 1] direction found a stiffening behavior.…”

Section: Resultsmentioning

confidence: 99%

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Hierarchical Silica Nanostructures Inspired by Diatom Algae Yield Superior Deformability, Toughness, and Strength

Garcia

Sen

Buehler

2011

Metall Mater Trans A

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A universal design paradigm in biology is the use of hierarchies, which is evident in the structure of proteins, cells, tissues, and organisms, as well as outside the material realm in the design of signaling networks in complex organs such as the brain. A fascinating example of a biological structure is that of diatoms, a microscopic mineralized algae that is mainly composed of amorphous silica, which features a hierarchical structure that ranges from the nano-to the macroscale. Here, we use the porous structure found at submicron length scales in diatom algae as a basis to study a bioinspired nanoporous material implemented in crystalline silica. We consider the mechanical performance of two nanoscale levels of hierarchy, studying an array of thin-walled foil silica structures and a hierarchical arrangement of foil elements into a porous silica mesh structure. By comparing their elastic, plastic, and failure mechanisms under tensile deformation, we elucidate the impact of hierarchies and the wall width of constituting silica foils on the mechanical properties, by carrying out a series of large-scale molecular dynamics (MD) simulations with the first principles based reactive force field ReaxFF. We find that by controlling the wall width and by increasing the level of hierarchy of the nanostructure from a foil to a mesh, it is possible to significantly enhance the mechanical response of the material, creating a highly deformable, strong, and extremely tough material that can be stretched in excess of 100 pct strain, in stark contrast to the characteristic brittle performance of bulk silica. We find that concurrent mechanisms of shearing and crack arrest lead to an enhanced toughness and are enabled through the hierarchical assembly of foil elements into a mesh structure, which could not be achieved in foil structures alone. Our results demonstrate that including higher levels of hierarchy are beneficial in improving the mechanical properties and deformability of intrinsically brittle materials. The findings reported here provide insight into general material design approaches that may enable us to transform a brittle material such as silicon or silica into a ductile, yet strong and tough material, solely through alterations of its structural arrangement at the nanoscale.

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Section: Discussionmentioning

confidence: 91%

Section: Resultsmentioning

confidence: 99%

Hierarchical Silica Nanostructures Inspired by Diatom Algae Yield Superior Deformability, Toughness, and Strength

Garcia

Sen

Buehler

2011

Metall Mater Trans A

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“…The BKS interatomic pair-potential has been extensively used in studies of the dynamics and structural properties of silica in many forms and conditions. 8,10,[29][30][31] A. Bulk silica and silica nanowire model creation A bulk silica glass model (14.32 Â 14.32 Â 14.32 nm 3 ) containing 192 000 atoms was first prepared using a wellestablished melt-quench procedure, 9,10,20 then silica NWs of a fixed length and different diameters were carved out from the bulk structure.…”

Section: Simulation and Analysis Methodsmentioning

confidence: 99%

Size dependence of elastic mechanical properties of nanocrystalline aluminum

Dávila

2017

Materials Science and Engineering: A

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Shape memory effects and pseudoelasticity in bcc metallic nanowires J. Appl. Phys. 108, 113531 (2010) This study investigates the structural transformations and properties of silica glass nanowires under tensile loading via molecular dynamics simulations using the BKS (Beest-Kramer-Santen) interatomic potential. Surface states of the elongated nanowires were quantified using radial density distributions, while structural transformations were evaluated via ring size distribution analysis. The radial density distributions indicate that the surface states of these silica nanowires are significantly different than those of their interior. Ring size analysis shows that the ring size distributions remain mainly unchanged within the elastic region during tensile deformation, however they vary drastically beyond the onset of plastic behavior and reach plateaus when the nanowires break. The silica nanowires undergo structural changes which correlate with strain energy and ring size distribution variations. It is also found that the ring size distribution (and strain energy) variations are dependent on the diameter of the silica nanowires. Interestingly, for ultrathin nanowires (diameters < 5 .0 nm), the variation of ring size distributions shows a distinct trend with respect to tensile strain, indicating that the surface states play a key role in both modifying the mechanical properties and structural characteristics. These results for ultrathin nanowires are consistent with prior theoretical and simulation predictions. The overall findings in this study provide key insights into the novel properties of nano-sized amorphous materials, and are aimed to inspire further experiments. V C 2015 AIP Publishing LLC.

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“…Stress corrosion cracking in quartz involves the rupture of strained Si–O bonds at the crack tip and proceeds at the molecular level by similar pathways to dissolution (Dove, ). Furthermore, strained Si–O bonds are more reactive than unstrained ones, as shown by molecular dynamic simulations (Colombi Ciacchi et al, ; Lindsay et al, ; Silva et al, ; Y.‐A. Zhang et al, ).…”

Section: Discussionmentioning

confidence: 97%

Impact of Chemical Environment on Compaction Creep of Quartz Sand and Possible Geomechanical Applications

2019

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Induced seismicity and surface subsidence are adverse effects of natural gas and geothermal energy production that may present barriers to their use as low‐carbon alternatives to coal and oil. The driving force for these unwanted effects is compaction of the reservoir, which can potentially be mitigated by injecting (pressurized) fluids that restore the pore pressure and chemically inhibit compaction. We conducted uniaxial compaction experiments on quartz sand aggregates to investigate the effect of pore fluid chemistry on time‐dependent compaction (creep). In addition to a low‐vacuum (dry) environment, supercritical fluids (N2, CO2, and wet CO2), simple aqueous solutions (three HCl solutions and a NaOH solution), and complex aqueous solutions with additives (AlCl3, AMP, and washing detergent) were employed. N2, CO2, and fluids containing scaling inhibitor (AMP), as well as wastewater (detergent solution) are generally considered for injection. Compaction creep was enhanced in fluid‐saturated environments compared to dry. Wet CO2 caused more creep with faster strain rates than the relatively dry CO2 and N2 environments. Experiments conducted with simple aqueous solutions exhibited a clear pH dependency. The complex aqueous solutions enhanced creep compared to their simple solution counterpart with similar pH. Based on acoustic emission data and microstructural analyses, we inferred that compaction creep was controlled by subcritical crack growth, aided by water, hydroxyl ions, and additives. If microcracking also controls compaction in reservoir sandstones, these results indicate that injection of supercritical fluids or acidic solutions may mitigate reservoir compaction.

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Atomic Scale Chemo-mechanics of Silica: Nano-rod Deformation and Water Reaction

Cited by 17 publications

References 85 publications

Hierarchical Silica Nanostructures Inspired by Diatom Algae Yield Superior Deformability, Toughness, and Strength

Hierarchical Silica Nanostructures Inspired by Diatom Algae Yield Superior Deformability, Toughness, and Strength

Size dependence of elastic mechanical properties of nanocrystalline aluminum

Impact of Chemical Environment on Compaction Creep of Quartz Sand and Possible Geomechanical Applications

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