Related papers: Stable and metastable hard sphere crystals in Fund…
We perform a comparative study of the free energies and the density distributions in hard sphere crystals using Monte Carlo simulations and density functional theory (employing Fundamental Measure functionals). Using a recently introduced…
By extending the nonequilibrium potential refinement algorithm and lattice switch method to the semigrand ensemble, the semigrand potentials of the fcc and hcp structures of polydisperse hard-sphere crystals are calculated with the bias…
Classical hard spheres crystallize at equilibrium at high enough density. Crystals made up of stackings of 2-dimensional hexagonal close-packed layers (e.g. fcc, hcp, etc.) differ in entropy by only about $10^{-3}k_B$ per sphere (all…
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,…
A new approach to the averaged two-particle distribution function of a crystalline phase is presented. It includes an indirect check of the merit of the Gaussian approximation for the local density and a new way to inferring values of the…
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 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 develop and analyze a two-mode phase-field-crystal model to describe fcc ordering. The model is formulated by coupling two different sets of crystal density waves corresponding to <111> and <200> reciprocal lattice vectors, which are…
In fundamental-measure theories the bulk excess free-energy density of a hard-sphere fluid mixture is assumed to depend on the partial number densities ${\rho_i}$ only through the four scaled-particle-theory variables ${\xi_\alpha}$, i.e.,…
A free-energy functional for a crystal that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function is developed. The free-energy functional is used to investigate the crystallization of fluids…
The interfacial free energy is a central quantity in crystallization from the meta-stable melt. In suspensions of charged colloidal spheres, nucleation and growth kinetics can be accurately measured from optical experiments. In previous…
As is well known, hard-sphere crystals of the fcc and hcp type differ very little in their thermodynamic properties. Nonetheless, recent computer simulations by Pronk and Frenkel indicate that the elastic response to mechanical deformation…
Due to remarkable advances in colloid synthesis techniques, systems of squares and cubes, once an academic abstraction for theorists and simulators, are nowadays an experimental reality. By means of a free minimization of the free-energy…
We use first-principles techniques to re-examine the suggestion that transitions seen in high-P experiments on Mo are solid-solid transitions from the bcc structure to either the fcc or hcp structures. We confirm that in the harmonic…
The free energies of the FCC, BCC, HCP and Simple Cubic phases for hard spheres are calculated as a function of density using the Fundamental Measure Theory models of Rosenfeld et al (PRE 55, 4245 (1997)), Tarazona (PRL 84, 694 (2001)) and…
We use a hybrid Monte Carlo algorithm to simulate the shaking of spheres at different vibrational amplitudes, and find that spontaneous crystallisation occurs in specific dynamical regimes. Several crystallising transitions are typically…
We report a characterization of the relative stability and structural behavior of various micellar crystals of an athermal model of AB-diblock copolymers in solution. We adopt a previously devel- oped coarse-graining representation of the…
The reformulation of the mode-coupling theory (MCT) of the liquid-glass transition which incorporates the element of metastability is applied to the hard-sphere system. It is shown that the glass transition in this system is not a sharp one…
We analyse the finite-size corrections to the free energy of crystals with a fixed center of mass. When we explicitly correct for the leading ($\ln N/N$) corrections, the remaining free energy is found to depend linearly on 1/N.…
We present a method for the direct evaluation of the difference between the free energies of two crystalline structures, of different symmetry. The method rests on a Monte Carlo procedure which allows one to sample along a path, through…