Molecular dynamics studies of brittle fracture in vitreous silica: Review and recent progress

Muralidharan, Krishna; Simmons, Joseph H.; Deymier, Pierre A.; Runge, Keith

doi:10.1016/j.jnoncrysol.2005.03.026

Cited by 113 publications

(120 citation statements)

References 51 publications

(57 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…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

View full text Add to dashboard Cite

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.

show abstract

Section: Simulation and Analysis Methodsmentioning

confidence: 99%

Size dependence of elastic mechanical properties of nanocrystalline aluminum

Dávila

2017

Materials Science and Engineering: A

View full text Add to dashboard Cite

show abstract

“…As a result, the fracture time, strain, and volume decreased, and flow and growth of cavity became easier. According to Muralidharan et al, 3) cavity on the fracture of silica glass expanded with decreasing strain speed. This means cavity became smaller in the case of increasing tension, contrary to our result, suggesting that the deformation of the soda-lime-silica glass, which shows easy flow, differs from that of silica glass, which does not show any flow.…”

Section: Jcs-japanmentioning

confidence: 98%

“…On the other hand, molecular dynamics (MD) simulation is able to observe dynamic behavior during deformation. So far, Muralidharan et al, 3) reviewed MD investigations of brittle fracture in silica and silicate glasses and showed their investigations about the effect of charge-transfer on the fracture of silica glass and the growth of cavities in the glass with different strain speed. Soules and Busbey 4) reported that Na2O·3SiO2 glass flowed and broke by forming cavities under biaxial compression.…”

Section: Introductionmentioning

confidence: 99%

Deformation and fracture of soda-lime-silica glass under tension by molecular dynamics simulation

Taniguchi

Ito

2008

J. Ceram. Soc. Japan

View full text Add to dashboard Cite

The deformation and fracture of a soda-lime-silica glass were investigated under tension by molecular dynamics simulation. The process of the deformation consisted of elastic deformation, flow, and expansion accompanied with flow in the order before the glass fractured. The main structural change on each deformation was the expansion of Si-O-(Al, Si) angle, change of network rings, and growth of cavity. The cavities were generated in the region where non-bridging oxygen ions clustered and grew up in the region where Ca ions clustered in addition to the clustered non-bridging oxygen ions. The fracture time became shorter and the fracture strain and volume decreased with increasing tension.

show abstract

“…However, the chemical reactivity is rapidly quenched by the relaxation processes, resulting in surface reconstruction and chemical reaction with the environment. [84][85][86][87][88] As a consequence, the experimental study of the mechanochemical processes associated with fracture is quite difficult.…”

Section: Friction Wear and Fracturementioning

confidence: 99%

Hallmarks of mechanochemistry: from nanoparticles to technology

et al. 2013

View full text Add to dashboard Cite

The aim of this review article on recent developments of mechanochemistry (nowadays established as a part of chemistry) is to provide a comprehensive overview of advances achieved in the field of atomistic processes, phase transformations, simple and multicomponent nanosystems and peculiarities of mechanochemical reactions. Industrial aspects with successful penetration into fields like materials engineering, heterogeneous catalysis and extractive metallurgy are also reviewed. The hallmarks of mechanochemistry include influencing reactivity of solids by the presence of solid-state defects, interphases and relaxation phenomena, enabling processes to take place under non-equilibrium conditions, creating a well-crystallized core of nanoparticles with disordered near-surface shell regions and performing simple dry time-convenient one-step syntheses. Underlying these hallmarks are technological consequences like preparing new nanomaterials with the desired properties or producing these materials in a reproducible way with high yield and under simple and easy operating conditions. The last but not least hallmark is enabling work under environmentally friendly and essentially waste-free conditions (822 references).

show abstract

Molecular dynamics studies of brittle fracture in vitreous silica: Review and recent progress

Cited by 113 publications

References 51 publications

Size dependence of elastic mechanical properties of nanocrystalline aluminum

Size dependence of elastic mechanical properties of nanocrystalline aluminum

Deformation and fracture of soda-lime-silica glass under tension by molecular dynamics simulation

Hallmarks of mechanochemistry: from nanoparticles to technology

Contact Info

Product

Resources

About