Related papers: Development of physics-based compositional paramet…
In this investigation, force field-based molecular dynamics (MD) simulations have been employed to generate detailed structural representations for a range of amorphous quaternary CaO-MgO-Al2O3-SiO2 (CMAS) and ternary CaO-Al2O3-SiO2 (CAS)…
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…
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…
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.…
Topological constraint theory has enabled the successful prediction of glass properties over a wide range of compositions. In this study, a topological constraint model is constructed for alkaline earth vanadate glasses based on…
We apply a recently developed optimization scheme to obtain effective potentials for alkali and alkaline-earth aluminosilicate glasses that contains lithium, sodium, potassium, or calcium as modifiers. As input data for the optimization, we…
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.…
In recent years, tailoring the properties of bioactive glasses through compositional design have become the subject of widespread interest for their use in medical application, e.g., tissue regeneration. Understanding the mixed alkali…
The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…
Alkali and alkaline earth aluminoborate glasses feature high resistance to cracking under sharp contact loading compared to other oxide glasses. However, due to the high content of hygroscopic B2O3, it is expected that applications of these…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
We explore the structural signatures of excitations in amorphous materials with the atomic cluster expansion (ACE), a universal and complete linear basis of descriptors of the atomic environment. Body-orderd linear classifiers are…
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…
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 adapt and apply a recently developed optimization scheme used to obtain effective potentials for aluminosilicate glasses to include the network former boron into the interaction parameter set. As input data for the optimization, we used…
In the framework of topological constraint theory, network glasses are classified as flexible, stressed--rigid, or isostatic if the number of atomic constraints is smaller, larger, or equal to the number of atomic degrees of freedom. Here,…
While diffusion in crystalline solids is quantitatively understood through defect-mediated atomic hops, no comparable quantitative framework exists for glasses. In these systems, the origin of large diffusion activation energies remains…
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…
Metallic glasses are excellent candidates for biomedical implant applications due to their inherent strength and corrosion resistance. Use of metallic glasses in structural applications is limited, however, because bulk dimensions are…
The coarse-graining of amorphous plasticity from the atomistic to the mesoscopic scale is studied in the framework of a simple scalar elasto-plastic model. Building on recent results obtained on the atomistic scale, we discuss the interest…