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] 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 …

[HTML][HTML] Challenges and opportunities in atomistic simulations of glasses: a review

H Liu, Z Zhao, Q Zhou, R Chen… - Comptes …, 2022 - comptes-rendus.academie-sciences …
Atomistic modeling and simulations have been pivotal in our understanding of the glassy
state. Indeed, atomistic modeling offers direct access to the structure and dynamics of atoms …

Rock-forming minerals radiation-induced volumetric expansion–revisiting literature data

Y Le Pape, MHF Alsaid, AB Giorla - Journal of Advanced Concrete …, 2018 - jstage.jst.go.jp
Neutron radiation-induced volumetric expansion (RIVE) of concrete aggregate is recognized
as a major degradation mechanism causing extensive damage to concrete constituents …

Modifier field strength effects on densification behavior and mechanical properties of alkali aluminoborate glasses

K Januchta, M Bauchy, RE Youngman, SJ Rzoska… - Physical Review …, 2017 - APS
The constituents of oxide glasses are typically classified as network formers, which form the
rigid backbone of glasses, and network modifiers, which tend to either charge stabilize …

Enthalpy landscape dictates the irradiation-induced disordering of quartz

NMA Krishnan, B Wang, Y Yu, Y Le Pape, G Sant… - Physical Review X, 2017 - APS
Under irradiation, minerals tend to experience an accumulation of structural defects,
ultimately leading to a disordered atomic network. Despite the critical importance of …

Numerical investigations on the viscoelastic-damage behaviors of RIVE-induced concrete

F Chen, C Gao, L Jin, X Du, B Bary, Y Le Pape… - International Journal of …, 2023 - Elsevier
Due to the remarkable influence of aggregate characteristics on the mechanical behaviors of
concrete materials, and in particular the microcracking development, complex aggregates …

FFT-based model for irradiated aggregate microstructures in concrete

A Cheniour, Y Li, J Sanahuja, Y Le Pape… - Materials and …, 2022 - Springer
The concrete biological shield of light water reactors is exposed to neutron and gamma
irradiation throughout its lifetime, which results in the long-term degradation of the concrete's …

Effects of polydispersity and disorder on the mechanical properties of hydrated silicate gels

H Liu, S Dong, L Tang, NMA Krishnan, G Sant… - Journal of the …, 2019 - Elsevier
The colloidal calcium–silicate–hydrate (C–S–H) gel largely controls the strength of concrete.
However, little remains known about how the structural features of the C–S–H gel control its …

[HTML][HTML] Irradiation-induced damage in concrete-forming aggregates: revisiting literature data through micromechanics

Y Le Pape, J Sanahuja, MHF Alsaid - Materials and Structures, 2020 - Springer
The radiation-induced volumetric expansion (RIVE) of aggregate-forming minerals causes
damage in concrete exposed to high levels of fast neutrons fluence (>\, ∼\, 10^ 19\, n\, cm …