Related papers: New optimization scheme to obtain interaction pote…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
The aim of this work is to prove that it is possible to realise an optical system which produces as output a light intensity that can be expressed in the same mathematical form of the spin glass Hamiltonian. The optical system under study…
The effective potential formalism is applied to glass forming liquids, choosing a coupling potential such that the "order parameter", conjugated to the coupling strength, is the mean square displacement of the particles from their position…
Despite the extensive usage of oxide glasses for a few millennia, the composition-property relationships in these materials still remain poorly understood. While empirical and physics-based models have been used to predict properties, these…
Two different preparation methods (liquid-quenching and evaporation) of chalcogenide glasses have been investigated by molecular dynamics simulations. Our particular aim was to determine how the structural changes occur due to the different…
In this work we use molecular simulations to examine methods of controlling mechanical properties of polymeric glass materials such as elastic moduli, mechanical heterogeneity as well as their glass transition temperature. We study filled…
A full understanding of glasses requires an accurate atomistic picture of the complex activated processes that constitute the low-temperature dynamics of these materials. To this end, we generate over five thousand activated events in…
Using a recently developed technique to estimate the equilibrium free energy of glassy materials, we explore if equilibrium simulation methods can be used to estimate the solubility of amorphous solids. As an illustration, we compute the…
Simple models for spherical particles with a soft shell have been shown to self-assemble into numerous crystal phases and even quasicrystals. However, most of these models rely on a simple pairwise interaction, which is usually a valid…
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…
In this talk I will review some of the recent applications of the replica theory to glasses. I will firstly describe the basic assumptions and I will show that they can be considered as a precise reformulations of old ideas. The relation of…
Understanding, predicting and eventually improving the resistance to fracture of silicate materials is of primary importance to design new glasses that would be tougher, while retaining their transparency. However, the atomic mechanism of…
We investigate glassy dynamical properties of one component three-dimensional system of particles interacting via pair repulsive potential by the molecular dynamic simulation in the wide region of densities. The glass state is superfragile…
We perform molecular dynamics simulations for a silica glass former model proposed by Coslovich and Pastore (CP) over a wide range of densities. The density variation can be mapped onto the change of the potential depth between Si and O…
We develop a generic strategy and simple numerical models for multi-component metallic glasses for which the swap Monte Carlo algorithm can produce highly stable equilibrium configurations equivalent to experimental systems cooled more than…
Our focus is on simulating the dynamics of non-interacting particles including the effects of an external potential, which, under certain assumptions, can be formally described by the Dean-Kawasaki equation. The Dean-Kawasaki equation can…
We present GLASSES: Global optimisation with Look-Ahead through Stochastic Simulation and Expected-loss Search. The majority of global optimisation approaches in use are myopic, in only considering the impact of the next function value; the…
Spin Glasses (SG) are paradigmatic models for physical, computer science, biological and social systems. The problem of studying the dynamics for SG models is NP hard, i.e., no algorithm solves it in polynomial time. Here we implement the…
We reproduced the simulations described in Wang et al [J. Non-Cryst. Sol., 498 (2018) 294-304] and found we could not obtain the results reported. The root cause was identified to be incorrect atom masses in the original simulation files.…
Swap algorithms can shift the glass transition to lower temperatures, a recent unexplained observation constraining the nature of this phenomenon. Here we show that swap dynamic is governed by an effective potential describing both particle…