Related papers: Metastable Carbon at Extreme Conditions
Using first-principles calculations, the elastic constants, thermodynamic property and structural phase transition of rhenium diboride under pressure are investigated by means of the pseudopotential plane-waves method, as well as the effect…
Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the MACE machine-learned interatomic potential…
Diamonds melt at temperatures above 4000 K. There are no measurements of the steady-state rate of the reverse process: diamond nucleation from the melt, because experiments are difficult at these extreme temperatures and pressures. Using…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
We present a coarse molecular-dynamics (CMD) approach for the study of stress-induced structural transformations in crystals at finite temperatures. The method relies on proper choice of a coarse variable (order parameter, observable),…
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…
We have investigated the structural, mechanical and electronic properties of D-carbon by ab initio calculations, a new phase of crystalline sp3 carbon (pace group D2h5, Pmma-orthorhombic). Total-energy calculations demonstrate that D-carbon…
The stability, structure and properties of carbonate minerals at lower mantle conditions has significant impact on our understanding of the global carbon cycle and the composition of the interior of the Earth. In recent years, there has…
Crystal structure searching and ab initio calculations have been used here to explore low-energy structures of boron carbides under high pressure. Under pressures of 85-110 GPa, a metastable B6C with R-3m symmetry is found to be…
Being a lithophile element at ambient pressure, magnesium is long believed to be immiscible with iron. A recent study by Gao et al. [1] showed that pressure turns magnesium into a siderophile element and can produce unconventional Fe-Mg…
Off-lattice Grand Canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the $(2\times1)$ Pandey reconstruction in agreement with \emph{ab-initio} calculations and…
With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those, which have been…
The computational and experimental exploration of the phase diagrams of binary hydrides under high pressure has uncovered phases with novel stoichiometries and structures, some which are superconducting at quite high temperatures. Herein we…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
The discovery of high-temperature superconductors remains a central challenge in materials science. Hydrogen-rich compounds are among the most promising candidates, as they can exhibit phonon-mediated superconductivity at elevated critical…
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,…
Diamond is used extensively as a component in high energy density experiments, but existing equation of state (EOS) models do not capture its observed response to dynamic loading. In particular, in contrast with first principles theoretical…
A structurally stable crystalline carbon allotrope is predicted by means of the first-principles calculations. This allotrope can be derived by substituting each atom in diamond with a carbon tetrahedron, and possesses the same space group…
In a recent Letter, Fujii et. al. [Phys. Rev. Lett. 125, 016001] predicted a new carbon allotrope, pentadiamond, with remarkable mechanical properties: elastic moduli comparable or larger than diamond, and negative Poisson's ratio $\mu$ =…
Quasiperiodic potentials and dipolar interactions each impose long-range order in quantum systems, but their interplay unlocks a rich landscape of unexplored quantum phases. In this work, we investigate how dipolar bosonic crystals respond…