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 …

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 …

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 …

Accessing a forbidden disordered state of a zeolitic imidazolate framework with higher stiffness and toughness through irradiation

T Du, SS Sørensen, Q Zhou, M Bauchy… - Chemistry of …, 2022 - ACS Publications
Metal–organic frameworks (MOFs) with nanoscale porosity have numerous potential
applications, for example, within catalysis, shock absorption, ion transportation, gas sorption …

Atomistic insights into the impact of charge balancing cations on the structure and properties of aluminosilicate glasses

A Atila, EM Ghardi, S Ouaskit, A Hasnaoui - Physical Review B, 2019 - APS
Ternary aluminosilicate glasses are of great interest in glass and earth sciences. The
structural role of the non-network cations is not fully understood until now. Understanding …

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 …

The energy landscape governs ductility in disordered materials

L Tang, H Liu, G Ma, T Du, N Mousseau, W Zhou… - Materials …, 2021 - pubs.rsc.org
Based on their structure, non-crystalline phases can fail in a brittle or ductile fashion.
However, the nature of the link between structure and propensity for ductility in disordered …

Cooling rate effects on the structure of 45S5 bioglass: Insights from experiments and simulations

P Bhaskar, R Kumar, Y Maurya, R Ravinder… - Journal of Non …, 2020 - Elsevier
Due to its ability to bond with living tissues upon dissolution, 45S5 bioglass and related
compositions materials are extensively used for the replacement, regeneration, and repair of …

[HTML][HTML] New insights into the sol–gel condensation of silica by reactive molecular dynamics simulations

T Du, H Li, G Sant, M Bauchy - The Journal of chemical physics, 2018 - pubs.aip.org
The sol–gel method is an attractive technique to synthesize homogeneous silicate glasses
with high purity while relying on a lower synthesis temperature than in the melt-quench …

Revealing the effect of irradiation on cement hydrates: evidence of a topological self-organization

NMA Krishnan, B Wang, G Sant… - … applied materials & …, 2017 - ACS Publications
Despite the crucial role of concrete in the construction of nuclear power plants, the effects of
radiation exposure (ie, in the form of neutrons) on the calcium–silicate–hydrate (C–S–H, ie …