相关论文: Role of fluctuation, disorder and catalyst in grap…

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…

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…

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…

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 shock strength dependent formation of diamond represents one of the most intriguing questions in graphite research. Using ab initio DFT-trained carbon GNN model, we observe a strength-dependent graphite transition under shock. The poor…

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…

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…

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.…

We have performed ab-initio molecular dynamics simulations to elucidate the mechanism of the phase transition at high pressure from hexagonal graphite (HG) to hexagonal diamond (HD) or to cubic diamond (CD). The transition from HG to HD is…

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…

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…

We unveil the diamondization mechanism of few-layer graphene compressed in the presence of water, providing robust evidence for the pressure-induced formation of 2D diamond. High-pressure Raman spectroscopy provides evidence of a phase…

Controlling the metal-insulator transition in graphene-based material is a crucial topic as it directly impacts its potential applications. Inspired by recent experiments, we study the effects of doping and bond disorder on metal-insulator…

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…

A simple model for the "diamond graphitization" type of phase transition is proposed, leading to a good agreement with the experimental data. The phase transition temperature dependence on the external pressure is found. A new phenomenon in…

Artificial diamond is created by exposing graphite to pressures on the order of 10\,GPa and temperatures of about 2000\,K. Here, we provide evidence that the pressure exerted by the tip of an atomic force microscope onto graphene over the…

By suitably adapting a recent approach [A. Laio and M. Parrinello, PNAS, 99, 12562 (2002)] we develop a powerful molecular dynamics method for the study of pressure-induced structural transformations. We use the edges of the simulation cell…

Intense femtosecond x-ray pulses produced by an x-ray free-electron laser can trigger irreversible structural transitions in crystalline solids. For instance, irradiation of diamond can lead to graphitization and, at higher deposited doses,…

Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material, which we refer to as Z-carbon, is formed by pure sp3 bonds…

Search for new high-temperature superconductors and insight into their superconducting mechanism are of fundamental importance in condensed matter physics. The discovery of near-room temperature superconductivity at more than a million…