Related papers: The Glassy Solid as a Statistical Ensemble of Crys…
Molecular dynamics (MD) simulation has been employed to study the nonequilibrium structure formation of two types of particles in a colloidal suspension, driven by type-dependent forces. We examined the time evolution of structure formation…
The Li-centered "ferric wheel" molecules with six oxo-bridged iron atoms form molecular crystals. We probed their electronic structure by X-ray photoelectron (XPS) and soft X-ray emission spectroscopy (XES), having calculated in parallel…
We find a general formula for the distribution of time averaged observables for weakly non-ergodic systems. Such type of ergodicity breaking is known to describe certain systems which exhibit anomalous fluctuations, e.g. blinking quantum…
Using density functional molecular dynamics simulations we study the electronic properties of glassy g-GeS$_2$. We compute the electronic density of states, which compares very well with XPS measurements, as well as the partial EDOS and the…
Glasses have a large excess of low-frequency vibrational modes in comparison with crystalline solids. We show that such a feature is a necessary consequence of the geometry generic to weakly connected solids. In particular, we analyze the…
Following the recent demonstration of grazing-incidence X-ray fluorescence (GIXRF) based characterization of the 3D atomic distribution of different elements and dimensional parameters of periodic nanoscale structures, this work presents a…
Recently, progress has been made in the understanding of anomalous vibrational excitations in amorphous solids. In the lowest-frequency region, the vibrational spectrum follows a non-Debye quartic law, which persists up to zero frequency…
We report Molecular Dynamics simulations for a new model of tetrahedral network glass-former, based on short-range, spherical potentials. Despite the simplicity of the forcefield employed, our model reproduces some essential physical…
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…
The rheological behavior of metallic alloys containing both solid and liquid phases is investigated in the low solid fraction range (<50%). This behavior depends on both the solid fraction and the shear rate. The concept of Effective Volume…
Constructing a quantum description of crystals from scattering experiments is of paramount importance to explain their macroscopic properties and to evaluate the pertinence of theoretical ab-initio models. While reconstruction methods of…
With the use of {\em ab initio} based molecular dynamics simulations we study the structural, dynamical and electronic properties of glassy g-GeS$_2$ at room temperature. From the radial distribution function we find nearest neighbor…
Determining atomistic structures from characterization data is one of the most common yet intricate problems in materials science. Particularly in amorphous materials, proposing structures that balance realism and agreement with experiments…
We present here for the first time a unifying perspective for the lack of equipartition in non-linear ordered systems and the low temperature phase-space fragmentation in disordered systems. We demonstrate that they are just two…
We poorly understand the properties of amorphous systems at small length scales, where a continuous elastic description breaks down. This is apparent when one considers their vibrational and transport properties, or the way forces propagate…
The art of making structural, polymeric and metallic glasses is rapidly developing with many applications. A limitation to their use is their mechanical stability: under increasing external strain all amorphous solids respond elastically to…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
In this work, a one-dimensional model of crystalline solids based on the Dirac comb limit of the Kronig-Penney model is considered. From the wave functions of the valence electrons, we calculate a statistical measure of complexity and the…
When strained beyond the linear regime, soft colloidal glasses yield to steady-state plastic flow in a way that is similar to the deformation of conventional amorphous solids. Due to the much larger size of the colloidal particles with…
We study theoretically and numerically the elastic properties of hard sphere glasses, and provide a real-space description of their mechanical stability. In contrast to repulsive particles at zero-temperature, we argue that the presence of…