An ellipsoid, the simplest non-spherical shape, has been extensively used as models for elongated building blocks for a wide spectrum of molecular, colloidal and granular systems. Yet the densest packing of congruent hard ellipsoids, which is intimately related to the high-density phase of many condensed matter systems, is still an open problem. We discover a novel dense crystalline packing of ellipsoids containing 24 particles with a quasi-square-triangular (SQ-TR) tiling arrangement, whose packing density ϕ exceeds that of the SM2 crystal for aspect ratios α in (1.365, 1.5625), attaining a maximal ϕ about 0.75806 at α = 93/64. We show that SQ-TR phase is thermodynamically stable at high densities over the aforementioned α range and report a novel phase diagram for self-dual ellipsoids. The discovery of SQ-TR crystal suggests novel organizing principles for non-spherical particles and self-assembly of colloidal systems.
Particle packing problems have fascinated people since the dawn of civilization, and continue to intrigue mathematicians and scientists. Resurgent interest has been spurred by the recent proof of Kepler's conjecture: the face-centered cubic lattice provides the densest packing of equal spheres with a packing fraction $ϕ\approx0.7405$ \cite{Kepler_Hales}. Here we report on the densest known packings of congruent ellipsoids. The family of new packings are crystal (periodic) arrangements of nearly spherically-shaped ellipsoids, and always surpass the densest lattice packing. A remarkable maximum …
Mixing properties of bi-disperse ellipsoid assemblies: Mean-field behaviour in a granular matter experiment
Friedrich-Alexander Universität Erlangen-Nürnberg（弗里德里希·亚历山大埃尔朗根-纽伦堡大学）；Karlsruhe Institute of Technology (KIT)（卡尔斯鲁厄理工学院）；The Australian National University（澳大利亚国立大学）；Murdoch University（默多克大学）；The University of Sydney（悉尼大学）
In this article we consider systems of parallel hard {\it superellipsoids}, which can be viewed as a possible interpolation between ellipsoids of revolution and cylinders. Superellipsoids are characterized by an aspect ratio and an exponent $α$ (shape parameter) which takes care of the geometry, with $α=1$ corresponding to ellipsoids of revolution, while $α=\infty$ is the limit of cylinders. It is well known that, while hard parallel cylinders exhibit nematic, smectic, and solid phases, hard parallel ellipsoids do not stabilize the smectic phase, the nematic phase transforming directly into a …
Finding the optimal random packing of non-spherical particles is an open problem with great significance in a broad range of scientific and engineering fields. So far, this search has been performed only empirically on a case-by-case basis, in particular, for shapes like dimers, spherocylinders and ellipsoids of revolution. Here, we present a mean-field formalism to estimate the packing density of axisymmetric non-spherical particles. We derive an analytic continuation from the sphere that provides a phase diagram predicting that, for the same coordination number, the density of monodisperse r…
We present the densest known packing of regular tetrahedra with density phi = 4000/4671 = 0.856347... Like the recently discovered packings of Kallus et al. [arXiv:0910.5226] and Torquato-Jiao [arXiv:0912.4210], our packing is crystalline with a unit cell of four tetrahedra forming two triangular dipyramids (dimer clusters). We show that our packing has maximal density within a three-parameter family of dimer packings. Numerical compressions starting from random configurations suggest that the packing may be optimal at least for small cells with up to 16 tetrahedra and periodic boundaries.
Dense hard-particle packings are intimately related to the structure of low-temperature phases of matter and are useful models of heterogeneous materials and granular media. Most studies of the densest packings in three dimensions have considered spherical shapes, and it is only more recently that nonspherical shapes (e.g., ellipsoids) have been investigated. Superballs (whose shapes are defined by |x1|^2p + |x2|^2p + |x3|^2p <= 1) provide a versatile family of convex particles (p >= 0.5) with both cubic- and octahedral-like shapes as well as concave particles (0 < p < 0.5) with octahedral-lik…
We present a computer simulation study on the crystalline phases of hard ellipsoids of revolution. For aspect ratios greater than or equal to 3 the previously suggested stretched-fcc phase [D. Frenkel and B. M. Mulder, Mol. Phys. 55, 1171 (1985)] is replaced by a novel crystalline phase. Its unit cell contains two ellipsoids with unequal orientations. The lattice is simple monoclinic. The angle of inclination of the lattice, beta, is a very soft degree of freedom, while the two right angles are stiff. For one particular value of beta, the close-packed version of this crystal is a specimen of t…
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 phase [Mol. Phys., \textbf{55}, 1171 (1985)] is unstable with respect to a simple monoclinic phase with two ellipsoids of different orientations per unit cell (SM2). In order to study the stability of these crystalline phases at different aspect ratios and as a function of density we have calculated their free energies by thermodynamic integration. The integr…
Twisted and rope-like assemblies of filamentous molecules are common and vital structural elements in cells and tissue of living organisms. We study the intrinsic frustration occurring in these materials between the two-dimensional organization of filaments in cross section and out-of-plane interfilament twist in bundles. Using non-linear continuum elasticity theory of columnar materials, we study the favorable coupling of twist-induced stresses to the presence of edge dislocations in the lattice packing of bundles, which leads to a restructuring of the ground-state order of these materials at…
Dense packings of nonoverlapping bodies in three-dimensional Euclidean space are useful models of the structure of a variety of many-particle systems that arise in the physical and biological sciences. Here we investigate the packing behavior of congruent ring tori, which are multiply connected nonconvex bodies of genus 1, as well as horn and spindle tori. We analytically construct a family of dense periodic packings of unlinked tori guided by the organizing principles originally devised for simply connected solid bodies [Torquato and Jiao, PRE 86, 011102 (2012)]. We find that the horn tori as…
A finite element program is presented to simulate the process of packing and coiling elastic wires in two- and three-dimensional confining cavities. The wire is represented by third order beam elements and embedded into a corotational formulation to capture the geometric nonlinearity resulting from large rotations and deformations. The hyperbolic equations of motion are integrated in time using two different integration methods from the Newmark family: an implicit iterative Newton-Raphson line search solver, and an explicit predictor-corrector scheme, both with adaptive time stepping. These tw…
The original Thomson problem of "spherical crystallography" seeks the ground state of electron shells interacting via the Coulomb potential; however one can also study crystalline ground states of particles interacting with other potentials. We focus here on long range power law interactions of the form 1/r^gamma (0 < γ< 2), with the classic Thomson problem given by gamma=1. At large R/a, where R is the sphere radius and a is the particle spacing, the problem can be reformulated as a continuum elastic model that depends on the Young's modulus of particles packed in the plane and the universal …
Heat conduction in a random packing of hard spheres is studied by nonequilibrium molecular dynamics simulation. We find a hard-sphere random packing shows higher thermal conductivity than a crystalline packing with same packing fraction. Under the same pressure, the random structure causes reduction of thermal conductivity by only 10% from crystalline packing, which is consistent with the experimental fact that amorphous materials can have high thermal conductivity which is comparable to that of crystals.
We link the thermodynamics of colloidal suspensions to the statistics of regular and random packings. Random close packing has defied a rigorous definition yet, in three dimensions, there is near universal agreement on the volume fraction at which it occurs. We conjecture that the common value of phi_rcp, approximately 0.64, arises from a divergence in the rate at which accessible states disappear. We relate this rate to the equation of state for a hard sphere fluid on a metastable, non-crystalline branch.
We investigate the problem of packing identical hard objects on regular lattices in d dimensions. Restricting configuration space to parallel alignment of the objects, we study the densest packing at a given aspect ratio X. For rectangles and ellipses on the square lattice as well as for biaxial ellipsoids on a simple cubic lattice, we calculate the maximum packing fraction ϕ_d(X). It is proved to be continuous with an infinite number of singular points X^{\rm min}_ν, X^{\rm max}_ν, ν=0, \pm 1, \pm 2,... In two dimensions, all maxima have the same height, whereas there is a unique global maxim…
The origin and structure of self assembled chiral liquid crystalline Blue Phase III (BPIII) have remained an enigma despite efforts spreading over decades. We report here an off-lattice NVT molecular dynamics simulation study of a system of polar chiral ellipsoidal molecules, which spontaneously exhibits BPIII , considering coarse-grained attractive-repulsive pair interaction appropriate for anisotropic liquid crystal mesogens. We have observed that suitable selection of chiral and dipolar strengths not only gives rise to thermodynamically stable BPIII but novel Smectic and Bilayered BPIII as …
Polyhedra and their arrangements have intrigued humankind since the ancient Greeks and are today important motifs in condensed matter, with application to many classes of liquids and solids. Yet, little is known about the thermodynamically stable phases of polyhedrally-shaped building blocks, such as faceted nanoparticles and colloids. Although hard particles are known to organize due to entropy alone, and some unusual phases are reported in the literature, the role of entropic forces in connection with polyhedral shape is not well understood. Here, we study thermodynamic self-assembly of a fa…
All hard, convex shapes are conjectured by Ulam to pack more densely than spheres, which have a maximum packing fraction of ϕ = π/\sqrt18 ~ 0.7405. For many shapes, simple lattice packings easily surpass this packing fraction. For regular tetrahedra, this conjecture was shown to be true only very recently; an ordered arrangement was obtained via geometric construction with ϕ = 0.7786, which was subsequently compressed numerically to ϕ = 0.7820. Here we show that tetrahedra pack much better than this, and in a completely unexpected way. Following a conceptually different approach, using thermod…
For hard ellipsoids of revolution we calculate the phase diagram for the idealized glass transition. Our equations cover the glass physics in the full phase space, for all packing fractions and all aspect ratios X$_0$. With increasing aspect ratio we find the idealized glass transition to become primarily be driven by orientational degrees of freedom. For needle or plate like systems the transition is strongly influenced by a precursor of a nematic instability. We obtain three types of glass transition lines. The first one ($ϕ_c^{(B)}$) corresponds to the conventional glass transition for sphe…
The ability of some liquids to vitrify during supercooling is usually seen as a consequence of the rates of crystal nucleation (and/or crystal growth) becoming small- thus a matter of kinetics. However there is evidence, dating back to the empirics of coal briquetting for maximum trucking efficiency, that ellipsoids pack efficiently when disordered. Noting that key studies of non-spherical object packing have never been followed from hard ellipsoids or spherocylinders (diatomics excepted) into the world of molecules with attractive forces, we have made a molecular dynamics MD study of crystal …
Amorphous packings of non-spherical particles such as ellipsoids and spherocylinders are known to be hypostatic: the number of mechanical contacts between particles is smaller than the number of degrees of freedom, thus violating Maxwell's mechanical stability criterion. In this work, we propose a general theory of hypostatic amorphous packings and the associated jamming transition. First, we show that many systems fall into a same universality class. As an example, we explicitly map ellipsoids into a system of `breathing' particles. We show by using a marginal stability argument that in both …
Among the family of hard convex lens-shaped particles (lenses), the one with aspect ratio equal to 2/3 is `optimal' in the sense that the maximally random jammed (MRJ) packings of such lenses achieve the highest packing fraction $ϕ_{\rm MRJ} \simeq 0.73$. This value is only a few percent lower than $ϕ_{\rm DKP} = 0.76210\dots$, the packing fraction of the corresponding densest-known crystalline (degenerate) packings. By exploiting the appreciably reduced propensity that a system of such optimal lenses has to positionally and orientationally order, disordered packings of them are progressively …
In recent work we revisited the phase diagram of hard ellipsoids of revolution (spheroids) by means of replica exchange Monte Carlo simulations. This was done by setting random initial configurations, and allows to confirm the formation of sm2 crystal structures at high densities [Phys. Rev. E 75, 020402 (2007)] for large anisotropies and stretched-fcc for small anisotropies. In this work we employed the same technique but setting the starting cells as sm2 crystal structures having the maximum known packing density [Phys. Rev. Lett. 92, 255506 (2004)]. This procedure yields a very rich behavio…
Jammed disordered packings of non-spherical particles show significant variation in the packing density as a function of particle shape for a given packing protocol. Rotationally symmetric elongated shapes such as ellipsoids, spherocylinders, and dimers, e.g., pack significantly denser than spheres over a narrow range of aspect ratios, exhibiting a characteristic peak at aspect ratios of $α_{\rm max}\approx 1.4-1.5$. However, the structural features that underlie this non-monotonic behaviour in the packing density are unknown. Here, we study disordered packings of frictionless dimers in three …
We study the spontaneous crystallization of an assembly of highly monodisperse steel spheres under shaking, as it evolves from localized icosahedral ordering towards a packing reaching crystalline ordering. Towards this end, real space neutron tomography measurements on the granular assembly are carried out, as it is systematically subjected to a variation of frequency and amplitude. As expected, we see a presence of localized icosahedral ordering in the disordered initial state (packing fraction around 0.62). As the frequency is increased for both the shaking amplitudes (0.2 and 0.6 mm) studi…
The freezing transition of hard spheres has been well described by various versions of density-functional theory (DFT). These theories should possess the close-packed crystal as a special limit, which represents an extreme testing ground for the quality of such liquid-state based theories. We therefore study the predictions of DFT for the structure and thermodynamics of the hard-sphere crystal in this limit. We examine the Ramakrishnan-Yussouff (RY) approximation and two variants of the fundamental-measure theory (FMT) developed by Rosenfeld and coworkers. We allow for general shapes of the de…
We introduce a density-functional formalism based on the Parsons-Lee and the generalized van der Waals theories in order to describe the thermodynamics of anisotropic particle systems with steric interactions. For ellipsoids of revolution, the orientational distribution function is obtained by minimizing the free energy functional and the equations of state are determined. The system exhibits a nematic-isotropic discontinuous transition, characterized by a phase separation between nematic and isotropic phases at finite as well low packing fractions. The model presents a phase behavior which is…
We have recently devised organizing principles to obtain maximally dense packings of the Platonic and Archimedean solids, and certain smoothly-shaped convex nonspherical particles [Torquato and Jiao, Phys. Rev. E 81, 041310 (2010)]. Here we generalize them in order to guide one to ascertain the densest packings of other convex nonspherical particles as well as concave shapes. Our generalized organizing principles are explicitly stated as four distinct propositions. We apply and test all of these organizing principles to the most comprehensive set of both convex and concave particle shapes to d…
High strength-to-weight ratio materials can be constructed by either maximizing strength or minimizing weight. Tensegrity structures and aerogels take very different paths to achieving high strength-to-weight ratios but both rely on internal tensile forces. In the absence of tensile forces, removing material eventually destabilizes a structure. Attempts to maximize the strength-to-weight ratio with purely repulsive spheres have proceeded by removing spheres from already stable crystalline structures. This results in a modestly low density and a strength-to-weight ratio much worse than can be a…
We analyze the phase diagram of a model of hard spheres of chemical radius one, which is defined over a generalized Bethe lattice containing short loops. We find a liquid, two different crystalline, a glassy and an unusual crystalline glassy phase. Special attention is also paid to the close-packing limit in the glassy phase. All analytical results are cross-checked by numerical Monte-Carlo simulations.
The dynamics of compaction of hard cross-shaped pentamers on the 2D square lattice is investigated. The addition of new particles is controlled by diffusive relaxation. It is shown that the filling process terminates at a glassy phase with a limiting coverage density ρ_{rcp}=0.171626(3), lower than the density of closest packing ρ_{cp}=0.2, and the long time filling rate vanishes like (ρ_{rcp}-ρ(t))^2. For the entire density regime the particles form an amorphous phase, devoid of any crystalline order. Therefore, the model supports a stable random packing state, as opposed to the hard disks sy…
