Beyond the average: spatial and temporal fluctuations in oxide glass-forming systems

KA Kirchner, DR Cassar, ED Zanotto, M Ono… - Chemical …, 2022 - ACS Publications
Atomic structure dictates the performance of all materials systems; the characteristic of
disordered materials is the significance of spatial and temporal fluctuations on composition …

Deciphering the atomic genome of glasses by topological constraint theory and molecular dynamics: a review

M Bauchy - Computational Materials Science, 2019 - Elsevier
From telescope lenses to optical fibers and smartphone screens, glasses have been key
enablers in human history. Unlike crystalline materials, glasses can virtually feature any …

[HTML][HTML] Fracture toughness of a metal–organic framework glass

T To, SS Sørensen, M Stepniewska, A Qiao… - Nature …, 2020 - nature.com
Metal-organic framework glasses feature unique thermal, structural, and chemical properties
compared to traditional metallic, organic, and oxide glasses. So far, there is a lack of …

Fracture toughness of calcium–silicate–hydrate from molecular dynamics simulations

M Bauchy, H Laubie, MJA Qomi, CG Hoover… - Journal of Non …, 2015 - Elsevier
Concrete is the most widely manufactured material in the world. Its binding phase, calcium–
silicate–hydrate (C–S–H), is responsible for its mechanical properties and has an atomic …

A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses

M Wang, NMA Krishnan, B Wang… - Journal of Non …, 2018 - Elsevier
Borosilicate glasses are traditionally challenging to model using atomic scale simulations
due to the composition and thermal history dependence of the coordination state of B atoms …

[HTML][HTML] Cooling rate effects in sodium silicate glasses: Bridging the gap between molecular dynamics simulations and experiments

X Li, W Song, K Yang, NM Krishnan, B Wang… - The Journal of …, 2017 - pubs.aip.org
Although molecular dynamics (MD) simulations are commonly used to predict the structure
and properties of glasses, they are intrinsically limited to short time scales, necessitating the …

The fracture toughness of inorganic glasses

T Rouxel, S Yoshida - Journal of the American Ceramic Society, 2017 - Wiley Online Library
Measuring the fracture toughness (KIc) of glasses still remains a difficult task, raising
experimental and theoretical problems as well. The available methods to estimate KIc are …

[HTML][HTML] Evaluating the adhesion response of acrylonitrile-butadiene-styrene (ABS)/thermoplastic polyurethane (TPU) fused interface using multiscale simulation and …

JT Villada, GA Lyngdoh, R Paswan, B Oladipo, S Das - Materials & Design, 2023 - Elsevier
This paper implements reactive forcefield molecular dynamics (MD) simulation to evaluate
the mechanical performance of the fusion bond line formed between acrylonitrile butadiene …

Bond switching in densified oxide glass enables record-high fracture toughness

T To, SS Sørensen, JFS Christensen… - … Applied Materials & …, 2021 - ACS Publications
Humans primarily interact with information technology through glass touch screens, and the
world would indeed be unrecognizable without glass. However, the low toughness of oxide …

Probing the soft and nanoductile mechanical nature of single and polycrystalline organic–inorganic hybrid perovskites for flexible functional devices

J Yu, M Wang, S Lin - ACS nano, 2016 - ACS Publications
Although organic–inorganic hybrid perovskites have been extensively investigated for
promising applications in energy-related devices, their mechanical properties, which restrict …