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We investigate the quality of structural models generated by the Reverse Monte Carlo (RMC) method in a typical application to amorphous systems. To this end we calculate surrogate diffraction data from a Li2O-SiO2 molecular dynamics (MD)…
Experimentally resolving atomic-scale structural changes of a deformed glass remains challenging owing to the disordered nature of glass structure. Here, we show that the structural anisotropy emerges as a general hallmark for different…
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…
Ion-conducting glasses and polymer systems show several characteristic peculiarities in their composition-dependent diffusion properties and in their dynamic response. First we give a brief review of the current understanding of the ion…
Numerical simulations by Tanaka and coworkers indicate that glass forming systems of moderately polydisperse hard-core particles, in both two and three dimensions, exhibit diverging correlation lengths. These correlations are described by…
The critical behavior of a family of fully connected mean-field models with quenched disorder, the $M-p$ Ising spin glass, is analyzed, displaying a crossover between a continuous and a random first order phase transition as a control…
Lithium borosilicate (LBS) glass is a prototypical lithium-ion conducting oxide glasses available for an all-solid state buttery. Nevertheless, the atomistic modeling of LBS glass using $ab$ $initio$ (AIMD) and classical molecular dynamics…
Glass transition is accompanied by a rapid growth of the structural relaxation time and a concomitant decrease of configurational entropy. It remains unclear whether the transition has a thermodynamic origin, and whether the dynamic arrest…
Molecular dynamics simulations using an interatomic potential developed by artificial neural network deep machine learning are performed to study the local structural order in Al90Tb10 metallic glass. We show that more than 80% of the…
Amorphous metal-organic frameworks are an important emerging materials class that combine the attractive physical properties of the amorphous state with the versatility of metal-organic framework (MOF) chemistry. The structures of amorphous…
A directly measurable correlation length may be defined for systems having a two-step relaxation, based on the geometric properties of density profile that remains after averaging out the fast motion. We argue that the length diverges if…
We utilize the generalized entropy theory (GET) of glass formation to address one of the most singular and least understood properties of polymer glass-forming liquids in comparison to atomic and small molecule liquids -- the often…
Vibrational spectroscopy is the most effective, efficient and informative method of structural analysis of amorphous materials with silica matrix and, therefore, an indispensable tool for examining silicon oxycarbide-based amorphous…
Glasses offer a broad range of tunable thermophysical properties that are linked to their compositions. However, it is challenging to establish a universal composition-property relation of glasses due to their enormous composition and…
Fourier transform infrared (FTIR) spectra and X-ray photoelectron spectra (XPS) of Nd doped phosphate glasses have been studied before and after gamma irradiation in order to find the behavior of chemical bonds, which decide the structural…
The rigid to floppy transitions and the associated intermediate phase in glasses are studied in the case where the local structure is not fully determined from the macroscopic concentration. The approach uses size increasing cluster…
It is widely expected that systems which fully thermalize are chaotic in the sense of exhibiting random-matrix statistics of their energy level spacings, whereas integrable systems exhibit Poissonian statistics. In this paper, we…
The electrostatic interactions of phosphate groups and counter ions critically affect the structure, function and reactivity of DNA or RNA. We present a joint experimental-theoretical investigation of dimethyl phosphate (DMP-) in aqueous…
The chemistry (composition and bonding information) of metallic glasses (MGs) is at least as important as structural topology for understanding their properties and production/processing peculiarities. This article reports a machine…
The ferromagnetic Ising spins are modeled on a recursive lattice constructed from random-angled rhombus units with stochastic configurations, to study the magnetic properties of the bulk Fe-based metallic glass. The integration of spins on…