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 …

Recent advances in molecular dynamics simulation of the NASH geopolymer system: modeling, structural analysis, and dynamics

LY Xu, Y Alrefaei, YS Wang, JG Dai - Construction and Building Materials, 2021 - Elsevier
Geopolymer binders have attracted considerable attention in experimental research, in
which their formation mechanism, molecular structure types, and the evolution of their …

Development of boron oxide potentials for computer simulations of multicomponent oxide glasses

L Deng, J Du - Journal of the American Ceramic Society, 2019 - Wiley Online Library
Molecular dynamics and related atomistic computer simulations are effective ways in
studying the structures and structure–property relations of glass materials. However …

Predicting densities and elastic moduli of SiO2-based glasses by machine learning

YJ Hu, G Zhao, M Zhang, B Bin, T Del Rose… - Npj computational …, 2020 - nature.com
Chemical design of SiO2-based glasses with high elastic moduli and low weight is of great
interest. However, it is difficult to find a universal expression to predict the elastic moduli …

Revealing the intrinsic nature of the mid-gap defects in amorphous Ge2Sb2Te5

K Konstantinou, FC Mocanu, TH Lee… - Nature …, 2019 - nature.com
Understanding the relation between the time-dependent resistance drift in the amorphous
state of phase-change materials and the localised states in the band gap of the glass is …

Structure of International Simple Glass and properties of passivating layer formed in circumneutral pH conditions

M Collin, M Fournier, P Frugier, T Charpentier… - npj Materials …, 2018 - nature.com
Knowing the structure of a material is necessary to understand its evolution under various
influences; here, the alteration by water of a reference glass of nuclear interest, called …

Glass science in the United States: current status and future directions

JC Mauro, CS Philip, DJ Vaughn… - … Journal of Applied …, 2014 - Wiley Online Library
We review the current state of academic research in glass science in the United States. Our
analysis is based on an evaluation of the number of journal articles published across the …

Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio based Molecular Dynamics Simulations

JM Rimsza, J Yeon, ACT Van Duin… - The Journal of Physical …, 2016 - ACS Publications
Detailed understanding of the reactions and processes which govern silicate–water
interactions is critical to geological, materials, and environmental sciences. Interactions …

Structure and properties of alkali aluminosilicate glasses and melts: Insights from deep learning

C Le Losq, AP Valentine, BO Mysen… - … et cosmochimica acta, 2021 - Elsevier
Aluminosilicate glasses and melts are of paramount importance for geo-and materials
sciences. They include most magmas, and are used to produce a wide variety of everyday …

Deciphering the non-linear impact of Al on chemical durability of silicate glass

K Damodaran, JM Delaye, AG Kalinichev, S Gin - Acta Materialia, 2022 - Elsevier
The role of Al in aluminosilicate glasses remains somewhat a mystery: at low concentrations,
it increases the resistance to hydrolysis of the glass, whereas at high concentrations an …