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The energetic evaluations of graphite-to-diamond transition by electron irradiation are performed. The heat conduction problem is solved for the diamond synthesis when a pulse-periodic source of energy is located within a graphite cylinder;…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
he manifestation of intra-molecular strains in covalent systems is widely known to accelerate chemical reactions and open alternative reaction paths. This process is moderately understood for isolated molecules and uni-molecular processes.…
The crystallisation of carbon from the melt under extreme conditions is highly relevant to earth and planetary science, materials manufacturing, and nuclear fusion research. The thermodynamic conditions near the graphite-diamond-liquid…
We propose an analytical model to describe the mechanical deformation of single-crystal diamond following the local sub-superficial graphitization obtained by laser beams or MeV ion microbeam implantation. In this case, a local mass-density…
In this paper an overview of the application of opposed anvil-type high-pressure high-temperature apparatus for spontaneous growth of diamond crystals by solvent-catalyst technique is presented. The process makes use of a molten Mn47Ni53…
In the recent years graphitization of ion-beam induced amorphous layers became the basic tool for device fabrication in diamond. The etchable graphitic layers can be removed to form free-standing membranes into which the desired structures…
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…
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…
The phase diagram of model anisotropic particles with four attractive patches in a tetrahedral arrangement has been computed at two different values for the range of the potential, with the aim of investigating the conditions under which a…
The direct graphite-to-diamond transformation mechanism has been a subject of intense study and remains debated concerning the initial stages of the conversion, the intermediate phases, and their transformation pathways. Here, we…
We report a metadynamics simulation study of crystallization in a deep undercooled metallic glass-forming liquid by developing appropriate collective variables. Through a combined analysis of free energy surface (FES) and atomic-level…
Diamond to graphite transformation is a complex kinetically driven process which has been studied under various conditions for its fundamental importance. We report the transformation of diamond embedded ceramic matrix composites during…
Graphite is the thermodynamically stable form of carbon, and yet is remarkably difficult to synthesise. A key step in graphite formation is the removal of defects at high temperature ($>$2300~$^{\circ}$C) that allow graphenic fragments to…
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…
We study the formation and decay of electron-hole droplets in diamonds at both low and high temperatures under different excitations by master equations. The calculation reveals that at low temperature the kinetics of the system behaves as…
Diamond and diamond-like carbon (DLC) coatings are widely employed for their exceptional mechanical, thermal and chemical properties, but their industrial application is often limited by weak adhesion to metallic substrates. In this work,…
Nearly two-dimensional diamond, or diamane, is coveted as ultrathin $sp^3$-carbon film with unique mechanics and electro-optics. The very thinness ($~h$) makes it possible for the surface chemistry, e.g. adsorbed atoms, to shift the bulk…
Three dimensional waveguides within the bulk of diamond are manufactured using ultrafast laser fabrication. High intensities within the focal volume of the laser cause breakdown of the diamond into a graphitic phase leading to a stress…
Diamond possesses exceptional physical properties due to its remarkably strong carbon-carbon bonding, leading to significant resilience to structural transformations at very high pressures and temperatures. Despite several experimental…