Related papers: Evolution of amorphous carbon across densities: an…
We analyze the effects of sp^2/sp^3 bond-aspect ratio on the transport properties of amorphous carbon quasi-1D structures where structural disorder varies in a very non-linear manner with the effective bandgap. Using a tight-binding…
Hard spheres are ubiquitous in condensed matter: they have been used as models for liquids, crystals, colloidal systems, granular systems, and powders. Packings of hard spheres are of even wider interest, as they are related to important…
New carbon forms exhibiting extraordinary physico-chemical properties can be generated from nanostructured precursors under extreme pressure. Nevertheless, synthesis of such fascinating materials is often not well understood that results,…
We report on extended investigation of the thermal transport and acoustical properties on hard carbon samples obtained by pressurization of C60 fullerene. Structural investigations performed by different techniques on the same samples…
A novel form of amorphous carbon with sp-sp2 hybridization has been recently produced by supersonic cluster beam deposition showing the presence in the film of both polyynic and cumulenic species [L. Ravagnan et al. Phys. Rev. Lett. 98,…
Transformation of amorphous carbon clusters into fullerenes under high temperature is studied using molecular dynamics simulations at microsecond times. Based on the analysis of both structure and energy of the system, it is found that…
Thermal conductivities $\Lambda $ of amorphous carbon thin films are measured in the temperatures range 80--400 K using the $3\omega $ method. Sample films range from soft a-C:H prepared by remote-plasma deposition ($\Lambda = 0.20$ W…
Four sp3 carbon allotropes with six, eight, and 16 atoms per primitive cell have been derived using a combination of metadynamics simulations and topological scan. A chiral orthorhombic phase oC16 (C2221) was found to be harder than…
We report a combined experimental and theoretical study of boron carbide under stress/deformation. A special rotating anvil press, the rotating tomography Paris Edinburgh cell (RotoPEC), has been used to apply torsional deformation to boron…
Crystalline $\rm Bi_2Se_3$ is one of the most explored three-dimensional topological insulator, with a $0.3\;\rm eV$ energy gap making it promising for applications. Its amorphous counterpart could bring to light new possibilities for large…
We deform representative volume elements of amorphous carbon obtained from melt-quenches in molecular dynamics calculations using bond-order and machine learning interatomic potentials. A Drucker-Prager law with a zero-pressure flow stress…
We study the deposition of tetrahedral amorphous carbon (ta-C) films from molecular dynamics simulations based on a machine-learned interatomic potential trained from density-functional theory data. For the first time, the high $sp^3$…
Fracture is the ultimate source of failure of amorphous carbon (a-C) films, however it is challenging to measure fracture properties of a-C from nano-indentation tests and results of reported experiments are not consistent. Here, we use…
We report a theoretical study of dielectric properties of models of amorphous Boron Nitride, using interatomic potentials generated by machine learning. We first perform first-principles simulations on small (about $100$ atoms in the…
The paper presents a cooperative consideration of Raman spectra of $^2$ amorphous carbons as well as the nature and type of their amorphicity. The latter was attributed to the amorphization of a new type named as enforced fragmentation. The…
A quasi-2D semiconductor carbon allotrope called tetrahexcarbon, also named tetragraphene, was recently proposed featuring an unusual structure combining squared and hexagonal rings. Mechanical and electronic properties of tetragraphene…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
We present a new and efficient optimization method to determine the structure of disordered systems in agreement with available experimental data. Our approach permits the application of accurate electronic structure calculations within the…
In this note, we calculate the electronic properties of a realistic atomistic model of amorphous graphene. The model contains odd membered rings, particularly five and seven membered rings and no coordination defects. We show that…
Carbon fibres (CF) represent a significant volume fraction of modern structural airframes. Embedded into polymer matrices, they provide significant strength and stiffness gains over unit weight as compared to other competing structural…