相关论文: Molecular dynamics simulations of the growth of th…
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 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…
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…
The thermally-induced structural evolution of silicon- and oxygen-containing hydrogenated amorphous carbon (a-C:H:Si:O) was investigated by X-ray photoelectron and absorption spectroscopy, as well as molecular dynamics (MD) simulations. The…
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…
We study theoretically the equilibrium structure, as well as the response under external load, of characteristic carbon-based materials. The materials considered include diamond, amorphous carbon (a-C), ``amorphous diamond'' and…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy…
Hydrogen radical attacks and subsequent hydrogen migrations are considered to play an important role in the atomic-scale mechanisms of diamond chemical vapour deposition growth. We perform a comprehensive analysis of the reactions involving…
The objective of this study is to explore conditions that facilitate a significant reduction in substrate temperature during diamond growth. The typical temperature for this process is around 1200K; we aim to reduce it to a much lower…
Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules.…
Diamond displays outstanding chemical, physical, and tribological properties, making it attractive for numerous applications ranging from biomedicine to tribology. However, the reaction of the materials with molecules present in the air,…
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…
The accumulation and circulation of carbon-hydrogen dictate the chemical evolution of ice giant planets. Species separation and diamond precipitation have been reported in carbon-hydrogen systems, verified by static and shock-compression…
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 bare and hydrogen-covered diamond (100) surfaces were investigated through pseudopotential density-functional calculations within the local-density approximation. Different coverages, ranging from one to two, were considered. These…
Ultrananocrystalline diamond/hydrogenated amorphous carbon composite thin films synthesized via coaxial arc plasma possess a marked structural feature of diamond grains embedded in an amorphous carbon and a hydrogenated amorphous carbon…
Hydrogenated amorphous carbon (a-C:H) has been proposed as one of the carbonaceous solids detected in the interstellar medium. Energetic processing of the a-C:H particles leads to the dissociation of the C-H bonds and the formation of…
Diamond-like carbon (DLC) films are synthesized on Si using plasma enhanced chemical vapor deposition. The role of substrate bias and nitrogen doping on the structural evolution and local elastic modulus of DLC films are systematically…
We use a density-functional based tight-binding method to study diamond growth steps by depositing dicarbon species onto a hydrogen-free diamond (110) surface. Subsequent C_2 molecules are deposited on an initially clean surface, in the…