Related papers: Formation and Classification of Amorphous Carbon b…
The pressure-induced structural transition in fcc C$_{60}$ fullerene by shock compression and rapid quenching is investigated by a semi-empirical tight-binding molecular dynamics simulation, adopting a constant-pressure scheme and a method…
Amorphous carbon (a-C) materials have diverse interesting and useful properties, but the understanding of their atomic-scale structures is still incomplete. Here, we report on extensive atomistic simulations of the deposition and growth of…
We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local three-fold coordination to a 'diamond-like' liquid. We…
The pressure-induced structural transition from graphite to diamond is investigated by semi-empirical molecular dynamics simulation. The result shows that the graphite-diamond transition is a cooperative process with large fluctuation. We…
A body-centered tetragonal carbon (bct-Carbon) allotrope has been predicted to be a transparent carbon polymorph obtained under pressure. The structural transition pathways from graphite to diamond, M-Carbon, and bct-Carbon are simulated…
In this paper, we offer large and realistic models of amorphous carbon spanning densities from 0.95 g/cm3 to 3.5 g/cm3 . The models are designed to agree as closely as possible with experimental diffraction data while simultaneously…
A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…
By molecular dynamics simulation, the chemical vapor deposition of amorphous carbon onto graphite and diamond surfaces was studied. In particular, we investigated the effect of source H/C ratio, which is the ratio of the number of hydrogen…
Structural and mechanical properties of amorphous and nanocomposite carbon are investigated using tight-binding molecular dynamics and Monte Carlo simulations. In the case of amorphous carbon, we show that the variation of sp^3 fraction as…
We present tight-binding molecular dynamics simulations of the structural modifications that result from the "thermal spike" that occurs during the passage of a heavy fast ion through a thin diamond or amorphous carbon layer, and the…
Graphite and diamond have comparable free energies, yet forming diamond from graphite is far from easy. In the absence of a catalyst, pressures that are significantly higher than the equilibrium coexistence pressures are required to induce…
By employing $ab$ $initio$ molecular dynamics simulations at constant pressure, we investigated behavior of amorphous carbon dioxide between 0-100 GPa and 200-500 K and found several new amorphous forms. We focused on evolution of the…
Graphite and diamond are two well-known allotropes of carbon with distinct physical properties due to different atomic connectivity. Graphite has a layered structure in which the honeycomb carbon sheets can easily glide, while atoms in…
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-functional theory (DFT) potential-energy surface, such…
Polymeric nitrogen with single bonds can be created from the molecular form at high pressure and due to large energy difference between triple and single bonds it is interesting as energetic material. Its structure and properties are,…
We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…
While crystalline two-dimensional materials have become an experimental reality during the past few years, an amorphous 2-D material has not been reported before. Here, using electron irradiation we create an sp2-hybridized one-atom-thick…
We report here a study of reversible pressure-induced structural transformation between two amorphous forms of SO$_2$: molecular at pressures below 26 GPa and polymeric above this pressure, at temperatures of 77 - 300 K. The transformation…
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,…
The growth of thin amorphous hydrogenated carbon films (a-C:H) on diamond (111) surface from the bombardment of CH2 radicals is studied using molecular dynamics simulations. The structural analysis shows that the local structure (e.g., the…