Related papers: Development of physics-based compositional paramet…
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…
Inorganic glasses, produced by the melt-quenching of a concoction of minerals, compounds, and elements, can possess unique optical and elastic properties along with excellent chemical, and thermal durability. Despite the ubiquitous use of…
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…
Using large-scale molecular dynamics simulations, we investigate the surface properties of lithium, sodium, and potassium silicate glasses containing 25 mole % of alkali oxide. The comparison of two types of surfaces, a melt-formed surface…
This review deals with the kinetic and thermodynamic fragility of bulk metallic glass forming liquids. The experimental methods to determine the kinetic fragility, relaxation behavior and thermodynamic functions of undercooled metallic…
Acoustic excitations in topologically disordered media at mesoscale present anomalous features with respect to the Debye's theory. In a three-dimensional medium an acoustic excitation is characterized by its phase velocity, intensity and…
A wide range of materials can exist in microscopically disordered solid forms, referred to as amorphous solids or glasses. Such materials -- oxide glasses and metallic glasses, to polymer glasses, and soft solids such as colloidal glasses,…
We discuss an inverse approach for atomistic modeling of glassy materials. The focus is on structural modeling and electronic properties of hydrogenated amorphous silicon and glassy GeSe2 alloy. The work is based upon a new approach…
While the structural dynamics of chromophores are of interest for a range of applications, it is experimentally very challenging to resolve the underlying microscopic mechanisms. Glassy dynamics are also challenging for atomistic…
An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an…
We study the effect of periodic, spatially uniform temperature variation on mechanical properties and structural relaxation of amorphous alloys using molecular dynamics simulations. The disordered material is modeled via a non-additive…
We use the isoconfigurational (IC) ensemble to show the connection between emerging heterogeneities in the tetrahedral order parameter and the dynamic propensity in a mildly undercooled glass-forming liquid. We observe that spatially…
A recently published analytical model, describing and predicting elasticity, viscosity, and fragility of metallic melts, is applied for the analysis of about 30 nonmetallic glassy systems, ranging from oxide network glasses to alcohols,…
This paper presents a set of general strategies for the analysis of structure in amorphous materials and a general approach to assessing the utility of a selected structural description. Measures of structural diversity and utility are…
Applying coherent X-rays by the method of atomic-scale X-ray Photon Correlation Spectroscopy results in beam-induced dynamics in a number of oxide glasses. Here these studies are extended to rubidium and caesium borates with varying alkali…
The mixed-alkali effect on the cation dynamics in silicate glasses is analyzed via molecular dynamics simulations. Observations suggest a description of the dynamics in terms of stable sites mostly specific to one ionic species. As main…
The compositional dependence of thermal expansion behaviour in 19 different perovskite-like metal-organic frameworks (MOFs) of composition [AI][MII(HCOO)3] (A = alkylammonium cation; M = octahedrally-coordinated divalent metal) is studied…
The influence of thermal processing on the potential energy, atomic structure, and mechanical properties of metallic glasses is examined using molecular dynamics simulations. We study the three-dimensional binary mixture, which was first…
The widespread use of sodium aluminosilicate glass in many engineering applications due to its mechanical and optical properties (transparency, dielectric, etc.), has become common in recent years. However, glass, a brittle material, has…
We study the viscoelastic response of amorphous polymers using theory and simulations. By accounting for internal stresses and considering instantaneous normal modes (INMs) within athermal non-affine theory, we make parameter-free…