相关论文: Predicting CaO-(MgO)-Al2O3-SiO2 glass reactivity i…

Establishing the composition-structure-property relationships for amorphous materials is critical for many important natural and engineering processes, including the dissolution of highly complex volcanic glasses. In this investigation, we…

Quaternary CaO-MgO-Al2O3-SiO2 glasses are important constituents of the Earth's lower crust and mantle, and they also have important industrial applications such as in metallurgical processes, concrete production and emerging low-CO2 cement…

The reactivity of amorphous aluminosilicates in alkaline environments is important to many applications, including blended Portland cements and alkali-activated materials (AAMs). Here, two physics-based compositional parameters are derived…

We study a calcium aluminosilicate glass of composition (SiO$_2$)$_{0.67}$-(Al$_2$O$_3$)$_{0.12}$-(CaO)$_{0.21}$ by means of molecular-dynamics (MD) simulations, using a potential made of two-body and three-body interactions. In order to…

Density is one of the most commonly measured or estimated materials properties, especially for glasses and melts that are of significant interest to many fields, including metallurgy, geology, materials science and sustainable cements.…

We study a calcium aluminosilicate glass of composition (SiO2)0.60(Al2O3)0.10(CaO)0.30 by means of molecular dynamics. To this end, we conduct parallel simulations, following a consistent methodology, but using three different potentials.…

We have developed models of metallic alloy glass forming ability based on newly computationally accessible features obtained from molecular dynamics simulations. In this work we showed that it is possible to increase the predictive value of…

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 according to the glass composition before synthesis…

Rapid and reliable assessment of the intrinsic reactivity of amorphous aluminosilicates is critical for their application in alkali-activated materials (AAMs) and blended cements. Although physics-informed glass-structure descriptors have…

The first version of the machine learning greybox model i-Melt was trained to predict latent and observed properties of K$_2$O-Na$_2$O-Al$_2$O$_3$-SiO$_2$ melts and glasses. Here, we extend the model compositional range, which now allows…

Nuclear spent fuel reprocessing generates high level radioactive waste with high Mo concentration that are currently immobilized in borosilicate glass matrices containing both alkali and alkaline-earth elements [1]. Because of its high…

We explore progress in understanding the behaviour of cation conducting glasses, within the context of an evolving ''dynamic structure model'' (DSM). This behaviour includes: in single cation glasses a strong dependence of ion mobility on…

Relaxation processes significantly influence the properties of glass materials. However, understanding their specific origins is difficult, even more challenging is to forecast them theoretically. In this study, using microseconds molecular…

Solid State Nuclear Magnetic Resonance (NMR) experiments allow characterizing the local structure and dynamics of oxide glasses and melts. Thanks to the development of new experiments, it now becomes possible to evidence not only the…

The efficiency of glass ceramic sealants plays a crucial role in high temperature applications performance and durability, such as oxygen separation from air. In order to develop suitable sealants, operating at about 950C, several…

We explore the use of characteristic temperatures derived from molecular dynamics to predict aspects of metallic Glass Forming Ability (GFA). Temperatures derived from cooling curves of self-diffusion, viscosity, and energy were used as…

We resort to first-principles molecular dynamics, in synergy with experiments, to study structural evolution and Na$^+$ cation diffusion inside (TeO$_2$)$_{1-x}$-(Na$_2$O)$_{x}$ (x = 0.10-0.40) glasses. Experimental and modeling results…

The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…

The icosahedral-like polyhedral fraction (ICO-like fraction) has been studied as a criterion for predicting the glass-forming ability of bulk ternary metallic glasses, Al90Sm8X2 (X = Al (binary), Cu, Ag, Au), using ab initio molecular…

Metallic glasses are promising materials with unique mechanical and thermal properties, but their atomic-scale dynamics remain challenging to understand. In this work, we develop a unified approach to investigate the glass transition and…