相关论文: Old Story New Tell: The Graphite to Diamond Transi…
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…
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 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 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…
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…
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…
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…
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…
Two-dimensional (2D) diamond has aroused tremendous interest in nanoelectronics and optoelectronics, owing to its superior properties and flexible characteristics compared to bulk diamond. Despite significant efforts, great challenges lie…
Based on crystal engineering and density functional theory DFT calculations a transformational pathway is proposed from qtz (quartz-based) topology characterized by distorted tetrahedra to dia (diamond-like) regular tetrahedra topology. The…
Due to the absence of matching carbon atoms at honeycomb centers with carbon atoms in adjacent graphene sheets, theorists predicted that a sliding process is needed to form AA, AB, or ABC stacking when directly converting graphite into sp3…
The conversion of graphene into diamond is a new way for preparing ultrathin diamond film without pressure. Herein, we investigated the transformation mechanism of surface-hydrogenated bilayer graphene (SHBG) into surface-hydrogenated…
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…
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…
Materials adopting the diamond structure possess useful properties in atomic and colloidal systems, and are a popular target for synthesis in colloids where a photonic band gap is possible. The desirable photonic properties of the diamond…
Two new carbon allotropes (H-carbon and S-carbon) are proposed, as possible candidates for the intermediate superhard phases between graphite and diamond obtained in the process of cold compressing graphite, based on the results of…
Diamond is known as the hardest substance due to its ultra-strong tetrahedral sp3 carbon bonding framework. The only weak link is its cubic cleavage planes between (111) buckled honeycomb layers. Compressing graphite single crystals 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.…