相关论文: Spontaneous graphitization of ultrathin cubic stru…

Layered magnets are stand-out materials because of their range of functional properties that can be controlled by external stimuli. Regretfully, the class of such compounds is rather narrow, prompting the search for new members.…

Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency…

Graphite, with many industrial applications, is one of the widely sought-after allotropes of carbon. The sp2 hybridized and thermodynamically stable form of carbon forms a layered structure with strong in-plane carbon bonds and weak…

Schwarzites are 3D crystalline porous materials exhibiting the shape of Triply Periodic Minimal Surfaces (TPMS). They possess negative Gaussian curvature, created by the presence of rings with more than six sp2-hybridized carbon atoms.…

We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional calculations…

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…

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…

Structural lubricity arises typically at incommensurate, well-defined dry contacts where short-range elastic instability is significantly mitigated. However, under ambient conditions, airborne molecules adsorb onto solid surfaces, forming…

Targeting specific technological applications requires the control of nanoparticle properties, especially the crystalline polymorph. Freezing a nanodroplet deposited on a solid substrate leads to the formation of crystalline structures. We…

Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first principles total energies supplemented…

A disorder-order transition from amorphous carbon (aC) to layered amorphous graphene (LAG) has been predicted using ab-initio methods. Amorphous carbon at densities close to the graphitic density show a strong proclivity to layer in NVT…

Atomically thin graphene exhibits fascinating mechanical properties, although its hardness and transverse stiffness are inferior to those of diamond. To date, there hasn't been any practical demonstration of the transformation of…

We examine the competition between adhesive and bending energies for few-layered graphene samples placed on rigid, microscale-corrugated substrates. Using atomic force microscopy, we show that the graphene undergoes a sharp "snap-through"…

Materials designed by nature commonly exhibit functional grading and laminated structures, particularly when intended for enhanced impact protection. Synthetic materials have also found success in exploiting this concept with fully dense…

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…

Theoretical study of graphite (graphene) edge is done. The most stable edge orientation is calculated to be a zigzag [110] edge. Possible applications of the result to the formation of different graphitic structures are discussed.

We consider superconducting properties of a two-dimensional Dirac material such as graphene under strain that produces a flat band spectrum in the normal state. We show that in the superconducting state, such a model results in a highly…

We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…

We use ab initio pseudopotential total energy calculations with a plane wave basis set to investigate the structural energetics of various phases of polymorphic NbN. Particular attention is given to its recently discovered superconducting…

It has been a long-standing goal to create magnetism in a nonmagnetic material by manipulating its structure at the nanometer scale. This idea may be realized in graphitic carbon: evidence suggests magnetic states at the edges of graphene…