相关论文: Most stable structure for hard spheres

The solid-solid coexistence of a polydisperse hard sphere system is studied by using the Monte Carlo simulation. The results show that for large enough polydispersity the solid-solid coexistence state is more stable than the single-phase…

Previously we reported on the stable (i.e. minimal enthalpy) structures of soft monodisperse spheres in a long cylindrical channel. Here, we present further simulations, which significantly extend the original phase diagram up to D/d =…

We present a computer simulation study of the crystalline phases of hard ellipsoids of revolution. A previous study [Phys. Rev. E, \textbf{75}, 020402 (2007)] showed that for aspect ratios $a/b\ge 3$ the previously suggested stretched-fcc…

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…

We compare rigidity of materials in two phases, liquid and solid phases. As a measure of the rigidity, we employ the one characterizing how firmly the material is fixed by low density of pinning centers, such as impurities and rough…

The stability of a quasicrystalline structure, recently obtained in a molecular-dynamics simulation of rapid cooling of a binary melt, is analyzed for binary hard-sphere mixtures within a density-functional approach. It is found that this…

We study the phase behavior of hard spheres confined between two parallel hard plates using extensive computer simulations. We determine the full equilibrium phase diagram for arbitrary densities and plate separations from one to five…

We show that near densest-packing the perturbations of the HCP structure yield higher entropy than perturbations of any other densest packing. The difference between the various structures shows up in the correlations between motions of…

We computed the phase diagram for a system of model anisotropic particles with six attractive patches in an octahedral arrangement. We chose to study this model for a relatively narrow value of the patch width where the lowest-energy…

The phase diagram of colloidal hard superballs, of which the shape interpolates between cubes and octahedra via spheres, is determined by free-energy calculations in Monte Carlo simulations. We discover not only a stable face-centered cubic…

The systems of molecules with a permanent dipole moment have solid phases with various crystal symmetries. In particular, the solid phases of the simplest of these systems, the dipolar hard sphere model, have been extensively studied in the…

We prove that a system of particles in the plane, interacting only with a certain hard-core constraint, undergoes a fluid/solid phase transition.

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,…

We determine the phase diagram for a generalisation of two-and three-dimensional hard spheres: a classical system with three-body interactions realised as a hard cut-off on the mean-square distance for each triplet of particles. Quantum…

In the study of crystal nucleation via computer simulations, hard spheres are arguably the most extensively explored model system. Nonetheless, even in this simple model system, the complex thermodynamics of crystal nuclei can sometimes…

In a recent publication we established an analogy between the free energy of a hard sphere system and the energy of an elastic network [1]. This result enables one to study the free energy landscape of hard spheres, in particular to define…

The stability of liquid crystal phases in presence of small amount of non-mesogenic impurities is of general interest for a large spectrum of technological applications and in the theories of binary mixtures. Starting from the known phase…

The simplicity of hard spheres as a model system is deceptive. Although the particles interact solely through volume exclusion, that nevertheless suffices for a wealth of static and dynamical phenomena to emerge, making the model an…

Analytical relationships for the surface and curvature energies of oblate and prolate semi-spheroidal atomic clusters have been obtained. By modifying the cluster shape from a spheroid to a semi-spheroid the most stable shape was changed…

Hard sphere systems are often used to model simple fluids. The configuration spaces of hard spheres in a three-dimensional torus modulo various symmetry groups are comparatively simple, and could provide valuable information about the…