Related papers: Refining glass structure in two dimensions
A defocusing imaging technique has been used as a diagnostic to identify binary agglomerates (dimers) in complex plasmas. Quasi-two-dimensional plasma crystal consisting of monodisperse spheres and binary agglomerates has been created where…
The basic tenets of the alternative interpretation to be presented here are that the spectral profiles of the star light polarization peaks observed in the visible and near IR are a result of the optical properties of silicate grains in the…
The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to…
Topological defects are singularities within a field that cannot be removed by continuous transformations. The definition of these irregularities requires an ordered reference configuration, calling into question whether they exist in…
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…
We compute the linear optical properties of different reconstructions of the clean and hydrogenated Si(100) surface within DFT-LDA, using norm-conserving pseudopotentials. The equilibrium atomic geometries of the surfaces, determined from…
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…
We derive a microscopic criterion for the stability of hard sphere configurations, and we show empirically that this criterion is marginally satisfied in the glass. This observation supports a geometric interpretation for the initial rapid…
The available probes of the large scale structure in the Universe have distinct properties: galaxies are a high resolution but biased tracer of mass, while weak lensing avoids such biases but, due to low signal-to-noise ratio, has poor…
Autonomous materials discovery with desired properties is one of the ultimate goals for materials science, and the current studies have been focusing mostly on high-throughput screening based on density functional theory calculations and…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
We study the glass transition of binary mixtures of dipolar particles in two dimensions within the framework of mode-coupling theory, focusing in particular on the influence of composition changes. In a first step, we demonstrate that the…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
The ability to control forces between sub-micron-scale building blocks offers considerable potential for designing new materials through self-assembly. A typical paradigm is to first identify a particular (crystal) structure that has some…
We detail the application of bounding volume hierarchies to accelerate second-virial evaluations for arbitrary complex particles interacting through hard and soft finite-range potentials. This procedure, based on the construction of…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
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…
Although unstable, the Si(337) orientation has been known to appear in diverse experimental situations such as the nanoscale faceting of Si(112), or in the case of miscutting a Si(113) surface. Various models for Si(337) have been proposed…
Manipulating the interlayer twist angle is a powerful tool to tailor the properties of layered two-dimensional crystals. The twist angle has a determinant impact on these systems' atomistic structure and electronic properties. This includes…