Related papers: Development of physics-based compositional paramet…
The high-pressure properties of fluorine and chlorine are not yet well understood because both are highly reactive and volatile elements, which has made conducting diamond anvil cell and x-ray diffraction experiments a challenge. Here we…
Ion-doped binary SiO2-CaO and ternary SiO2-CaO-P2O5 mesoporous bioactive glasses were synthesised and characterised to evaluate the influence of P2O5 in the glass network structure. Strontium, copper and cobalt oxides in a proportion of 0.8…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
We develop a framework for understanding the difference between strong and fragile behavior in the dynamics of glass-forming liquids from the properties of the potential energy landscape. Our approach is based on a master equation…
Fracture toughness is a critical mechanical property of glasses, but a detailed understanding of its link to composition and structure is still missing. Here, focusing on the industrially important family of calcium aluminosilicate glasses,…
Experimentally determined empirical formulae for the concentration dependent relative permittivity of aqueous solutions of MgCl$_{2}$ and NiCl$_{2}$ are utilized to calculate the osmotic coefficient and the mean activity coefficient of…
Leveraging strong optoelectronic responses to external stimuli, such as temperature and electric fields, is central to the development of advanced photonic technologies, including adaptive photodetectors and reconfigurable photovoltaic…
The fragility, that controls the temperature-dependent viscous properties of liquids as the glass transition is approached, in various glass-forming liquids with different atomic interactions and densities is investigated by molecular…
With the advent of powerful computer simulation techniques, it is time to move from the widely used knowledge-guided empirical methods to approaches driven by data science, mainly machine learning algorithms. We investigated the predictive…
The role of porous structure and glass density in response to compressive deformation of amorphous materials is investigated via molecular dynamics simulations. The disordered, porous structures were prepared by quenching a high-temperature…
Structure and properties of magnesium silicate and borate melts and glasses were investigated by using newly parameterized interaction potentials in molecular dynamics simulations and compared with those of calcium silicate and borate. The…
Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local…
The mechanical properties of amorphous solids like metallic glasses can be dramatically changed by adding small concentrations (as low as 0.1\%) of foreign elements. The glass-forming-ability, the ductility, the yield stress and the elastic…
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…
The functional properties of many technological surfaces in biotechnology, electronics, and mechanical engineering depend to a large degree on the individual features of their nanoscale surface texture, which in turn are a function of the…
The article compares traditional coefficients of thermodynamic activity as a parameter related to individual chemical species to newly introduced reduced chaotic temperatures as system characteristics, both regarding their usage in…
The magnetic components of geodesic acoustic mode (GAM) are analytically investigated under the gyrokinetic framework with both the m=1 and m=2 harmonics are considered, where m is the poloidal mode number. With the quasi-neutrality…
Glass forming ability (GFA) is a property of utmost importance in glass science and technology. In this paper, we used a statistical methodology---involving bootstrap sampling and the Wilcoxon test---to find out which glass stability…
Glasses feature a broad distribution of relaxation times and activation energies without an obvious characteristic scale. At the same time, macroscopic quantities such as Newtonian viscosity and nonlinear plastic deformation, are…
The origin of several emergent mechanical and dynamical properties of structural glasses is often attributed to populations of localized structural instabilities, coined quasilocalized modes (QLMs). Under a restricted set of circumstances,…