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We report a new approach to simulate amorphous networks of covalently bonded materials that leads to excellent radial distribution functions and realistic atomic arrangements. We apply it to generate the first ab initio structures of…
In this study, a new alternative model algorithm has been proposed for assembling amorphous structures, unifying the bosonic paradigm applicable at low temperatures with crystalline models relevant at room and higher temperatures. Physical…
Polymorphism offers rich and virtually unexplored space for discovering novel functional materials. To harness this potential approaches capable of both exploring the space of polymorphs and assessing their realizability are needed. One…
Quasicrystals have a higher degree of rotational and point-reflection symmetry than conventional crystals. As a result, quasicrystalline heterostructures fabricated from dielectric materials with micrometer-scale features exhibit…
We investigate structural and dynamical properties of moderately polydisperse emulsions across an extended range of droplet volume fractions phgr, encompassing fluid and glassy states up to jamming. Combining experiments and simulations, we…
Molecular Dynamics (MD) simulations are a powerful tool for studying matter at the atomic scale. However, to simulate solids, an initial atomic structure is crucial for the successful execution of MD simulations, but can be difficult to…
We test the performance of a recently proposed fundamental measure density functional of aligned hard cylinders by calculating the phase diagram of a monodisperse fluid of these particles. We consider all possible liquid crystalline…
We introduce the ideal Gaussian glass-forming system as a model to describe the thermodynamics and dynamics of supercooled liquids on a local scale in terms of the properties of the potential energy landscape (PEL). The first ingredient is…
The replica theory of glasses predicts that in the infinite dimensional mean field limit there exist two distinct glassy phases of matter: stable glass and marginal glass. We have developed a technique to experimentally probe these phases…
Atomistic simulations are employed to study structural evolution of pore ensembles in binary glasses under periodic shear deformation with varied amplitude. The consideration is given to porous systems in the limit of low porosity. The…
A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for…
Many mean-field models have been introduced to describe the mechanical behavior of glassy materials. They often rely on averages performed over distributions of elements or states. We here underline that averaging is a more intricate…
The core theme of X-ray crystallography is reconstructing the electron density distribution of crystals under the constraints of observed diffraction data. Nevertheless, the reconstruction of electron density distribution by straightforward…
The dynamics of glass formation in monatomic and binary liquids are studied numerically using a microscopic field theory for the evolution of the time-averaged atomic number density. A stochastic framework combining phase field crystal free…
An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…
We perform simulations to evaluate a recent experimental technique for using in-line holographic microscopy and an effective-sphere model to measure the population-averaged fractal dimension $D_f$ of an ensemble of colloidal fractal…
The use of the isoconfigurational ensemble to explore structure-dynamic correlations in supercooled liquids is examined. The statistical error of the dynamic propensity and its spatial distribution are determined. The authors present the…
We report a comprehensive analysis of the ground state properties of axisymmetric toroidal crystals based on the elastic theory of defects on curved substrates. The ground state is analyzed as a function of the aspect ratio of the torus,…
A computation of the dynamical structure factor of topologically disordered systems, where the disorder can be described in terms of euclidean random matrices, is presented. Among others, structural glasses and supercooled liquids belong to…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…