Related papers: Interplay of Mechanochemistry and Material Process…
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 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 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 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…
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…
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…
Different instabilities have been speculated for a three-dimensional electron gas confined to its lowest Landau level. The phase transition induced in graphite by a strong magnetic field, and believed to be a Charge Density Wave (CDW), is…
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…
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…
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…
We show by means of molecular dynamics simulations that graphene is an excellent coating for diamond. The transformation of diamond to amorphous carbon while sliding under pressure can be prevented by having at least two graphene layers…
We report a strain-controlled tuning of magnetism in transition-metal-atom-decorated graphene. Our first-principles calculations demonstrate that strain can lead to a sudden change in the magnetic configuration of a transition metal (TM)…
Optically induced ultrafast electronic excitations with sufficiently long lifetimes may cause strong effects on phase transitions like structural and nonmetal to metal ones. Examples are transitions diamond to graphite, graphite to…
We use molecular simulation to construct equilibrium phase diagrams for two recently introduced model materials with isotropic, soft-repulsive pair interactions designed to favor diamond and simple cubic lattice ground states, respectively,…
Degenerate states in condensed matter are frequently the cause of unwanted fluctuations, which prevent the formation of ordered phases and reduce their functionalities. Removing these degeneracies has been a common theme in materials…
Among the different strategies used to induce the opening of a band gap in graphene, one common practice is through chemical doping. While a gap may me opened in this way, disorder-induced scattering is an unwanted side-effect that impacts…
We first consider the recrystallization characteristics of catalysis alloy and graphite in the process of diamond synthesis under the condition of super high pressure and high temperature in catalysis method. In the process of diamond…
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;…
Two-dimensional materials (2DMs) are fundamentally electro-mechanical systems. Their environment unavoidably strains them and modifies their quantum transport properties. For instance, a simple uniaxial strain could completely turn off the…