Related papers: Evolution of amorphous carbon across densities: an…
We review the literature and present new experimental data to determine the amount of carbon likely to be locked in form of solid hydrogenated amorphous carbon (HAC) grains. We conclude on the basis of a thorough analysis of the intrinsic…
Potentially new, single-atom thick semiconducting 2D-graphene-like material, called Anisotropic-cyclicgraphene, have been generated by the two stage searching strategy linking molecular and ab initio approach. The candidate derived from the…
The vibrational density of states $D(\omega)$ of solids controls their thermal and transport properties. In crystals, the low-frequency modes are extended phonons distributed in frequency according to Debye's law, $D(\omega) \propto…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
Recent experiments on amorphous materials have established the existence of surface states similar to those of crystalline three-dimensional topological insulators (TIs). Amorphous topological insulators are also independently of interest…
Amorphous solids display numerous universal features in their mechanics, structure, and response. Current models assume heterogeneity in mesoscale elastic properties, but require fine-tuning in order to quantitatively explain vibrational…
The phonon spectra of solids, described through the measurable vibrational density of states (VDOS), provide a wealth of information about the underlying atomic structure and bonding, and they determine fundamental macroscopic properties…
We numerically study the jamming transition of frictionless polydisperse spheres in three dimensions. We use an efficient thermalisation algorithm for the equilibrium hard sphere fluid and generate amorphous jammed packings over a range of…
Compared to the widely investigated crystalline polymorphs of gallium oxide (Ga2O3), knowledge about its amorphous state is still limited. With the help of a machine-learning interatomic potential, we conducted large-scale atomistic…
The aim of this paper is to review and discuss qualitatively some results on the properties of amorphous packings of hard spheres that were recently obtained by means of the replica method. The theory gives predictions for the equation of…
The local structure and chemical bonding in two-phase amorphous Cr$_{1-x}$C$_{x}$ nanocomposite thin films are investigated by Cr $K$-edge ($1s$) X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure…
The out-of-plane fluctuations of carbon atoms in a graphene sheet have been studied by means of classical molecular dynamic simulations with an empirical force-field as a function of temperature. The Fourier analysis of the out-of-plane…
The microstructure, electronic structure, and chemical bonding of chromium carbide thin films with different carbon contents have been investigated with high-resolution transmission electron microscopy, electron energy loss spectroscopy and…
Nowadays sp carbon chains terminated by graphene or graphitic-like carbon are synthesized routinely in several nanotech labs. We propose an ab-initio study of such carbon-only materials, by computing their structure and stability, as well…
Development of high strength carbon fibers (CFs) requires an understanding of the relationship between the processing conditions, microstructure and resulting properties. We developed a molecular model that combines kinetic Monte Carlo…
In this work we examine the dispersion of conservative tracers (bromide and fluorescein) in an experimentally-constructed three-dimensional dual-porosity porous medium. The medium is highly heterogeneous ($\sigma_Y^2=5.7$), and consists of…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
We demonstrate the high stability of simulated graphene hyperbolic pseudospheres under large externally imposed deformations and high temperature annealing. Hyperbolic pseudospheres are produced in a two-step Molecular Dynamics simulation…
In this work a systematic approach to the search for all-$sp^2$ bonded carbon allotropes with low density is presented. In particular, we obtain a number of novel energetically stable crystal structures, whose arrangement is closely related…