Related papers: Signatures of paracrystallinity in amorphous silic…
We present a novel approach for parameter-free modeling of the structural, dynamical and electronic properties of non-crystalline materials based on ab-initio Molecular Dynamics, improved signal processing technique and computer…
Under sufficient permanent random covalent bonding, a fluid of atoms or small molecules is transformed into an amorphous solid network. Being amorphous, local structural properties in such networks vary across the sample. A natural order…
This paper reports the presence of extended-range ordering in the atomic pair-correlation function of amorphous silicon ($a$-Si) using ultra-large atomistic models obtained from Monte Carlo and molecular-dynamics simulations. The…
Percolation phenomena are investigated and discussed in three kinds of nanostructures: first two are nanocrystalline silicon-based systems, Si nanodots embedded in amorphous SiO2 matrix and porous silicon formed by an oxidized nanowire…
Quantum effects on the atom delocalization in amorphous silicon have been studied by path-integral Monte Carlo simulations from 30 to 800 K. The quantum delocalization is appreciable vs. topological disorder, as seen from structural…
Quasicrystals are aperiodically ordered solids that exhibit long-range order without translational periodicity, bridging the gap between crystalline and amorphous materials. Due to their lack of translational periodicity, information on…
It is widely accepted in the materials modeling community that defect-free realistic networks of amorphous silicon cannot be prepared by quenching from a molten state of silicon using classical or ab initio molecular-dynamics (MD)…
A novel approach to predict the atomic densities of amorphous materials is explored on the basis of Car-Parrinello molecular dynamics (CPMD) in density functional theory. Despite that determination of the atomic density of matter is crucial…
Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…
Aperiodic crystals are the intermediates between strictly periodic crystalline matter and amorphous solids. The lack of translational symmetry combined with intrinsic long-range order endows aperiodic crystals with unique physical…
Although (103) is a stable nominal orientation for both silicon and germanium, experimental observations revealed that in the case of silicon this surface remains disordered on an atomic scale even after careful annealing. We report here a…
Complex crystal structures are composed of multiple local environments, and how this type of order emerges spontaneously during crystal growth has yet to be fully understood. We study crystal growth across various structures and along…
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…
We investigated the relative stability of the amorphous vs crystalline nanoparticles of size ranging between 0.8 and 1.8 nm. We found that, at variance from bulk systems, at low T small nanoparticles are amorphous and they undergo to an…
We describe an example of a structurally stable heteroclinic network for which nearby orbits exhibit irregular but sustained switching between the various sub-cycles in the network. The mechanism for switching is the presence of spiralling…
Crystals and quasicrystals can be characterized by an order that is a purely geometric property of an instantaneous configuration, independent of particle dynamics or interactions. Glasses, on the other hand, are ostensibly amorphous…
Understanding the evolution of structure and functionality through amorphous to crystalline phase transitions is critical for predicting and designing devices for application in extreme conditions. Here, we consider both aspects of…
In the light of the recently proposed scenario of asymmetry-induced synchronization (AISync), in which dynamical uniformity and consensus in a distributed system would demand certain asymmetries in the underlying network, we investigate…
Force-constant and positional disorder have been introduced into diamond lattice models in an attempt to mimic the vibrational properties of a realistic amorphous silicon model. Neither type of disorder is sufficient on its own to mimic the…
The question of controllability of natural and man-made network systems has recently received considerable attention. In the context of the human brain, the study of controllability may not only shed light into the organization and function…