Related papers: Evolution of amorphous carbon across densities: an…
Boron carbide, a lightweight, high temperature material, has various applications as a structural material and as a neutron absorber. The large solubility range of carbon in boron, between $\approx$ 9% and 20%, stems from the…
The eigenmodes and the vibrational density of states of the ground state configuration of graphene clusters are calculated using atomistic simulations. The modified Brenner potential is used to describe the carbon-carbon interaction and…
Recently, the prospects for amorphous phases of graphene (a-G) have been explored computationally. Initial models were flat, and contained odd-member rings, while maintaining three-fold coordination and sp2 bonding. Upon relaxation,…
Quasi-continuous structural transformation from the crystalline to amorphous state takes place in graphite during ball-milling. The quantitative characteristics of a short- and a medium-range orders in carbon nanomaterials structure are…
Shapes and energies of icosahedral fullerenes are studied on an atomically detailed level. The numerical results based on the effective binary carbon-carbon potential are related to the theory of elasticity of crystalline membranes with…
We have studied single crystals of $C_{70}$ by Raman scattering and photoluminescence in the pressure range from 0 to 31.1 GPa. The Raman spectrum at 31.1 GPa shows only a broad band similar to that of the amorphous carbon without any trace…
The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…
Phagraphene is a novel 2D carbon allotrope with interesting electronic properties which has been recently theoretically proposed. Phagraphene is similar to a defective graphene structure with an arrangement of pentagonal, heptagonal and…
Ab-initio calculations within Density Functional Theory combined with experimental Raman spectra on cluster-beam deposited pure carbon films provide a consistent picture of sp-carbon chains stabilized by sp^3 or sp^2 terminations, the…
This study investigates the torsional mechanical properties of pristine iron (Fe) and carbon-doped iron (FeC) nanowires with [001] orientation through molecular dynamics simulations utilizing the Modified Embedded Atom Method (MEAM)…
Nanoporous carbon has been extensively used in a wide range of applications ranging from water treatment to electrochemical applications, such as in energy storage devices. An effort to relate structural to thermodynamical properties has…
The $\lambda$ = 2.06 $\mu$m absorption band of CO$_2$ is widely used for the remote sensing of atmospheric carbon dioxide, making it relevant to many important top-down measurements of carbon flux. The forward models used in the retrieval…
Amorphous solids represent the extreme limit of broken translational symmetry, in which the absence of long-range order removes well-defined crystal momenta and invalidates the Bloch description of electronic states. Monolayer amorphous…
The motion of atoms is at the heart of any chemical or structural transformation in molecules and materials. Upon activation of this motion by an external source, several (usually many) vibrational modes can be coherently coupled, thus…
Two-dimensional (2D) crystals proved revolutionary soon after graphene was discovered in 2004. However, 2D amorphous materials only became accessible in 2020 and remain largely unexplored. In particular, the thermophysical properties of…
We study the structural and thermodynamic properties of bilayer graphene, a prototype two-layer membrane, by means of Monte Carlo simulations based on the empirical bond order potential LCBOPII. We present the temperature dependence of…
We use a continuous mesoscopic model to address the yielding properties of plastic composites, formed by a host material and inclusions with different elastic and/or plastic properties. We investigate the flow properties of the composed…
A number of 2d and 3d four-fermion models which are renormalizable ---in the $1/N$ expansion--- in a maximally symmetric constant curvature space, are investigated. To this purpose, a powerful method for the exact study of spinor heat…
We investigate non-perturbative features of a three-dimensional Abelian Higgs model with singly- and doubly-charged scalar fields coupled to a single compact Abelian gauge field. The model is pretending to describe various planar systems of…
The topological properties of materials are, until now, associated with the features of their crystalline structure, although translational symmetry is not an explicit requirement of the topological phases. Recent studies of hopping models…