相关论文: New interaction potentials for borate glasses with…

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…

Borosilicate glasses are traditionally challenging to model using atomic scale simulations due to the composition and thermal history dependence of the coordination state of B atoms. Here, we report a new empirical interatomic potential…

The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…

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…

We propose a new scheme to parameterize effective potentials that can be used to simulate atomic systems such as oxide glasses. As input data for the optimization, we use the radial distribution functions of the liquid and the vibrational…

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…

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.…

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.…

A major challenge in the modeling of ionically conducting glasses is to understand how the large variety of possible chemical compositions and specific structural properties influence ionic transport quantities. Here we revisit and extend a…

We discuss a novel approach that allows to obtain effective potentials from ab initio trajectories. Our method consists in fitting the weighted radial distribution functions obtained from the ab initio data with the ones obtained from…

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…

Many modern-day applications require the development of new materials with specific properties. In particular, the design of new glass compositions is of great industrial interest. Current machine learning methods for learning the…

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…

We analyze the dependence of relative proportion of various characteristic clusters in binary alcali-borate glasses on modifier's concentration $x$. A pure $B_2O_3$ glass contains a huge amount of boroxol rings and some amount of boron…

We compare the ability of various interaction potentials to predict the structural and mechanical properties of silica and sodium silicate glasses. While most structural quantities show a relatively mild dependence on the potential used,…

We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…

The reactivity of amorphous aluminosilicates in alkaline environments is important to many applications, including blended Portland cements and alkali-activated materials (AAMs). Here, two physics-based compositional parameters are derived…

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…

Bulk metallic glasses (BMGs) are amorphous alloys with desirable mechanical properties and processing capabilities. To date, the design of new BMGs has largely employed empirical rules and trial-and-error experimental approaches. Ab initio…

We show that dressing polar molecules with a far-off-resonant optical field leads to new types of intermolecular potentials, which undergo a crossover from the inverse-power to oscillating behavior depending on the intermolecular distance,…