相关论文: Predicting the Fracture Propensity of Amorphous Si…
We probe the effects of particle shape on the global and local behavior of a two-dimensional granular pillar, acting as a proxy for a disordered solid, under uniaxial compression. This geometry allows for direct measurement of global…
Vitreous silica is the most versatile material for scientific and commercial applications. Although large-scale atomistic models of vitreous-SiO$_2$ (v-SiO$_2$) having medium-range order (MRO) have been successfully developed by melt-quench…
The transport properties of an ionic model for liquid silica at high temperatures and pressure are investigated using molecular dynamics simulations. With increasing pressure, a clear change from "strong" to "fragile" behaviour (according…
Structural heterogeneity of amorphous solids present difficult challenges that stymie the prediction of plastic events, which are intimately connected to their mechanical behavior. Based on a perturbation analysis of the potential energy…
The mechanisms governing mechanical dissipation in amorphous tantala are studied at microscopic scale via Molecular Dynamics simulations, namely by mechanical spectroscopy in a wide range of temperature and frequency. We find that…
In order to design tougher materials, it is crucial to understand the relationship between their composition and their resistance to fracture. To this end, we investigate the fracture toughness of usual sodium silicate glasses (NS) and…
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…
The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…
Characteristic shock effects in silica serve as a key indicator of historical impacts at geological sites. Despite this geological significance, atomistic details of structural transformations under high pressure and shock compression…
Plasticity in soft amorphous materials typically involves collective deformation patterns that emerge upon intense shearing. The microscopic basis of amorphous plasticity has been commonly established through the notion of "Eshelby"-type…
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,…
Plastic instabilities in amorphous materials are often studied using idealized models of binary mixtures that do not capture accurately molecular interactions and bonding present in real glasses. Here we study atomic scale plastic…
Amorphous silica deforms viscoplastically at elevated temperatures, as is common for brittle glasses. The key mechanism of viscoplastic deformation involves interatomic bond switching, which is known to be a thermally activated process. In…
We have used tight-binding molecular-dynamics simulations to investigate the role of point defects (vacancies and interstitials) on structural relaxation in amorphous silicon. Our calculations give unambiguous evidence that point defects…
Amorphous grain boundary complexions act as toughening features within a microstructure because they can absorb dislocations more efficiently than traditional grain boundaries. This toughening effect should be a strong function of the local…
We examine the structural and dynamic properties of confined binary hard-sphere mixtures designed to mimic realizable colloidal thin films. Using computer simulations, governed by either Newtonian or overdamped Langevin dynamics, together…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…
Electronic density of states (DOS) plays a crucial role in determining and understanding materials properties. We investigate the machine learnability of additive atomic contributions to electronic DOS, focusing on atom-projected DOS rather…
Amorphous silicon films prepared by electron beam evaporation have systematically and substantially greater atomic density for higher thickness, higher growth temperature, and slower deposition rate, reaching the density of crystalline Si…
Advancements in modern semiconductor devices increasingly depend on the utilization of amorphous materials and the reduction of material thickness, pushing the boundaries of their physical capabilities. The mechanical properties of these…