Related papers: Crystalline and Electronic Structures of Molecular…
We report a numerical calculation of the elastic constants of the fcc and hcp crystal phases of monodisperse hard-sphere colloids. Surprisingly, some of these elastic constants are very different (up to 20%), even though the free energy,…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
In the electronic packaging and energy storage sectors, the study of Cu6Sn5 intermetallic compound (IMC) is getting more attention. At temperatures above 186 oC, this IMC exists in a hexagonal closed packed (HCP) crystalline structure.…
A hexagonal structure of solid molecular hydrogen with $P6_122$ symmetry is calculated to be more stable below about 200 GPa than the monoclinic $C2/c$ structure identified previously as the best candidate for phase III. We find that the…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…
We report intermolecular potential-energy calculations for solid C_${70}$ and determine the optimum static orientations of the molecules at low temperature; we find them to be consistent with the monoclinic structural model proposed by us…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
By means of ab initio calculations within the density functional theory, we have found that B80 fullerenes can condense to form stable face-centered-cubic fcc solids. It is shown that when forming a crystal, B80 cages are geometrically…
Entropy alone can self-assemble hard particles into colloidal crystals of remarkable complexity whose structures are the same as atomic and molecular crystals, but with larger lattice spacings. Although particle-based molecular simulation…
We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…
Nanocrystalline Ni can adopt a hexagonal close-packed (hcp) structure,which does not appear in a bulk form under any conditions.Structural studies found its $>$ 20% expansion of volume per atom compared with face-centered cubic (fcc)…
Dynamical density functional simulations reveal structural aspects of crystal nucleation in undercooled liquids: the first appearing solid is amorphous, which promotes the nucleation of bcc crystals, but suppresses the appearance of the fcc…
Molecular dynamics simulations are performed to investigate the structural phase transition in body-centered cubic (bcc) single crystal iron under high strain rate loading. We study the nucleation and growth of the hexagonal-close-packed…
Electronic properties of materials are crucial to their ability to function in a wide range of applications, from electronics and energy production to structural materials and biomedicine. Computational methods are crucial in understanding…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
We study the phase behaviour of a binary mixture of colloidal hard spheres and freely-jointed chains of beads using Monte Carlo simulations. Recently Panagiotopoulos and coworkers predicted [Nat. Commun. 5, 4472 (2014)] that the hexagonal…
Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…
Depending on the temperature, the C70 solid crystallizes in several structures. At high temperature (T > 340K), the ellipsoidal C70 molecule rotates freely in all directions and may be treated as a uniform thick spherical shell with inner…
Cobalt carbonate hydroxide (CCH) is a pseudocapacitive material with remarkably high capacitance and cycle stability. Previously, it was reported that CCH pseudocapacitive materials are orthorhombic in nature. Recent structural…