Exact Constructions of a Family of Dense Periodic Packings of Tetrahedra

The determination of the densest packings of regular tetrahedra (one of the five Platonic solids) is attracting great attention as evidenced by the rapid pace at which packing records are being broken and the fascinating packing structures that have emerged. Here we provide the most general analytical formulation to date to construct dense periodic packings of tetrahedra with four particles per fundamental cell. This analysis results in six-parameter family of dense tetrahedron packings that includes as special cases recently discovered "dimer" packings of tetrahedra, including the densest known packings with density $\phi= 4000/4671 = 0.856347...$. This study strongly suggests that the latter set of packings are the densest among all packings with a four-particle basis. Whether they are the densest packings of tetrahedra among all packings is an open question, but we offer remarks about this issue. Moreover, we describe a procedure that provides estimates of upper bounds on the maximal density of tetrahedron packings, which could aid in assessing the packing efficiency of candidate dense packings.Comment: It contains 25 pages, 5 figures

Hyperuniformity, quasi-long-range correlations, and void-space constraints in maximally random jammed particle packings. II. Anisotropy in particle shape

We extend the results from the first part of this series of two papers by examining hyperuniformity in heterogeneous media composed of impenetrable anisotropic inclusions. Specifically, we consider maximally random jammed packings of hard ellipses and superdisks and show that these systems both possess vanishing infinite-wavelength local-volume-fraction fluctuations and quasi-long-range pair correlations. Our results suggest a strong generalization of a conjecture by Torquato and Stillinger [Phys. Rev. E. 68, 041113 (2003)], namely that all strictly jammed saturated packings of hard particles, including those with size- and shape-distributions, are hyperuniform with signature quasi-long-range correlations. We show that our arguments concerning the constrained distribution of the void space in MRJ packings directly extend to hard ellipse and superdisk packings, thereby providing a direct structural explanation for the appearance of hyperuniformity and quasi-long-range correlations in these systems. Additionally, we examine general heterogeneous media with anisotropic inclusions and show for the first time that one can decorate a periodic point pattern to obtain a hard-particle system that is not hyperuniform with respect to local-volume-fraction fluctuations. This apparent discrepancy can also be rationalized by appealing to the irregular distribution of the void space arising from the anisotropic shapes of the particles. Our work suggests the intriguing possibility that the MRJ states of hard particles share certain universal features independent of the local properties of the packings, including the packing fraction and average contact number per particle.Comment: 29 pages, 9 figure

Hyperuniform long-range correlations are a signature of disordered jammed hard-particle packings

We show that quasi-long-range (QLR) pair correlations that decay asymptotically with scaling $r^{-(d+1)}$ in $d$-dimensional Euclidean space $\mathbb{R}^d$, trademarks of certain quantum systems and cosmological structures, are a universal signature of maximally random jammed (MRJ) hard-particle packings. We introduce a novel hyperuniformity descriptor in MRJ packings by studying local-volume-fraction fluctuations and show that infinite-wavelength fluctuations vanish even for packings with size- and shape-distributions. Special void statistics induce hyperuniformity and QLR pair correlations.Comment: 10 pages, 3 figures; changes to figures and text based on review process; accepted for publication at Phys. Rev. Let

Hyperuniformity, quasi-long-range correlations, and void-space constraints in maximally random jammed particle packings. I. Polydisperse spheres

Hyperuniform many-particle distributions possess a local number variance that grows more slowly than the volume of an observation window, implying that the local density is effectively homogeneous beyond a few characteristic length scales. Previous work on maximally random strictly jammed sphere packings in three dimensions has shown that these systems are hyperuniform and possess unusual quasi-long-range pair correlations, resulting in anomalous logarithmic growth in the number variance. However, recent work on maximally random jammed sphere packings with a size distribution has suggested that such quasi-long-range correlations and hyperuniformity are not universal among jammed hard-particle systems. In this paper we show that such systems are indeed hyperuniform with signature quasi-long-range correlations by characterizing the more general local-volume-fraction fluctuations. We argue that the regularity of the void space induced by the constraints of saturation and strict jamming overcomes the local inhomogeneity of the disk centers to induce hyperuniformity in the medium with a linear small-wavenumber nonanalytic behavior in the spectral density, resulting in quasi-long-range spatial correlations. A numerical and analytical analysis of the pore-size distribution for a binary MRJ system in addition to a local characterization of the n-particle loops governing the void space surrounding the inclusions is presented in support of our argument. This paper is the first part of a series of two papers considering the relationships among hyperuniformity, jamming, and regularity of the void space in hard-particle packings.Comment: 40 pages, 15 figure

Nonequilibrium static growing length scales in supercooled liquids on approaching the glass transition

The small wavenumber $k$ behavior of the structure factor $S(k)$ of overcompressed amorphous hard-sphere configurations was previously studied for a wide range of densities up to the maximally random jammed state, which can be viewed as a prototypical glassy state [A. Hopkins, F. H. Stillinger and S. Torquato, Phys. Rev. E, 86, 021505 (2012)]. It was found that a precursor to the glassy jammed state was evident long before the jamming density was reached as measured by a growing nonequilibrium length scale extracted from the volume integral of the direct correlation function $c(r)$, which becomes long-ranged as the critical jammed state is reached. The present study extends that work by investigating via computer simulations two different atomic models: the single-component Z2 Dzugutov potential in three dimensions and the binary-mixture Kob-Andersen potential in two dimensions. Consistent with the aforementioned hard-sphere study, we demonstrate that for both models a signature of the glass transition is apparent well before the transition temperature is reached as measured by the length scale determined from from the volume integral of the direct correlation function in the single-component case and a generalized direct correlation function in the binary-mixture case. The latter quantity is obtained from a generalized Orstein-Zernike integral equation for a certain decoration of the atomic point configuration. We also show that these growing length scales, which are a consequence of the long-range nature of the direct correlation functions, are intrinsically nonequilibrium in nature as determined by an index $X$ that is a measure of deviation from thermal equilibrium. It is also demonstrated that this nonequilibrium index, which increases upon supercooling, is correlated with a characteristic relaxation time scale.Comment: 26 pages, 14 figure

Geometrical Ambiguity of Pair Statistics. I. Point Configurations

Point configurations have been widely used as model systems in condensed matter physics, materials science and biology. Statistical descriptors such as the $n$-body distribution function $g_n$ is usually employed to characterize the point configurations, among which the most extensively used is the pair distribution function $g_2$. An intriguing inverse problem of practical importance that has been receiving considerable attention is the degree to which a point configuration can be reconstructed from the pair distribution function of a target configuration. Although it is known that the pair-distance information contained in $g_2$ is in general insufficient to uniquely determine a point configuration, this concept does not seem to be widely appreciated and general claims of uniqueness of the reconstructions using pair information have been made based on numerical studies. In this paper, we introduce the idea of the distance space, called the $\mathbb{D}$ space. The pair distances of a specific point configuration are then represented by a single point in the $\mathbb{D}$ space. We derive the conditions on the pair distances that can be associated with a point configuration, which are equivalent to the realizability conditions of the pair distribution function $g_2$. Moreover, we derive the conditions on the pair distances that can be assembled into distinct configurations. These conditions define a bounded region in the $\mathbb{D}$ space. By explicitly constructing a variety of degenerate point configurations using the $\mathbb{D}$ space, we show that pair information is indeed insufficient to uniquely determine the configuration in general. We also discuss several important problems in statistical physics based on the $\mathbb{D}$ space.Comment: 28 pages, 8 figure

Dense sphere packings from optimized correlation functions

Elementary smooth functions (beyond contact) are employed to construct pair correlation functions that mimic jammed disordered sphere packings. Using the g2-invariant optimization method of Torquato and Stillinger [J. Phys. Chem. B 106, 8354, 2002], parameters in these functions are optimized under necessary realizability conditions to maximize the packing fraction phi and average number of contacts per sphere Z. A pair correlation function that incorporates the salient features of a disordered packing and that is smooth beyond contact is shown to permit a phi of 0.6850: this value represents a 45% reduction in the difference between the maximum for congruent hard spheres in three dimensions, pi/sqrt{18} ~ 0.7405, and 0.64, the approximate fraction associated with maximally random jammed (MRJ) packings in three dimensions. We show that, surprisingly, the continued addition of elementary functions consisting of smooth sinusoids decaying as r^{-4} permits packing fractions approaching pi/sqrt{18}. A translational order metric is used to discriminate between degrees of order in the packings presented. We find that to achieve higher packing fractions, the degree of order must increase, which is consistent with the results of a previous study [Torquato et al., Phys. Rev. Lett. 84, 2064, 2000].Comment: 26 pages, 9 figures, 1 table; added references, fixed typos, simplified argument and discussion in Section IV

Structure of hard-hypersphere fluids in odd dimensions

The structural properties of single component fluids of hard hyperspheres in odd space dimensionalities $d$ are studied with an analytical approximation method that generalizes the Rational Function Approximation earlier introduced in the study of hard-sphere fluids [S. B. Yuste and A. Santos, Phys. Rev. A {\bf 43}, 5418 (1991)]. The theory makes use of the exact form of the radial distribution function to first order in density and extends it to finite density by assuming a rational form for a function defined in Laplace space, the coefficients being determined by simple physical requirements. Fourier transform in terms of reverse Bessel polynomials constitute the mathematical framework of this approximation, from which an analytical expression for the static structure factor is obtained. In its most elementary form, the method recovers the solution of the Percus-Yevick closure to the Ornstein-Zernike equation for hyperspheres at odd dimension. The present formalism allows one to go beyond by yielding solutions with thermodynamic consistency between the virial and compressibility routes to any desired equation of state. Excellent agreement with available computer simulation data at $d=5$ and $d=7$ is obtained. As a byproduct of this study, an exact and explicit polynomial expression for the intersection volume of two identical hyperspheres in arbitrary odd dimensions is given.Comment: 18 pages, 7 figures; v2: new references added plus minor changes; to be published in PR

Do Binary Hard Disks Exhibit an Ideal Glass Transition?

We demonstrate that there is no ideal glass transition in a binary hard-disk mixture by explicitly constructing an exponential number of jammed packings with densities spanning the spectrum from the accepted ``amorphous'' glassy state to the phase-separated crystal. Thus the configurational entropy cannot be zero for an ideal amorphous glass, presumed distinct from the crystal in numerous theoretical and numerical estimates in the literature. This objection parallels our previous critique of the idea that there is a most-dense random (close) packing for hard spheres [Torquato et al, Phys. Rev. Lett., 84, 2064 (2000)].Comment: Submitted for publicatio

Collective Coordinate Control of Density Distributions

Real collective density variables $C(\boldsymbol{k})$ [c.f. Eq.\ref{Equation3})] in many-particle systems arise from non-linear transformations of particle positions, and determine the structure factor $S(\boldsymbol{k})$, where $\bf k$ denotes the wave vector. Our objective is to prescribe $C({\boldsymbol k})$ and then to find many-particle configurations that correspond to such a target $C({\bf k})$ using a numerical optimization technique. Numerical results reported here extend earlier one- and two-dimensional studies to include three dimensions. In addition, they demonstrate the capacity to control $S(\boldsymbol{k})$ in the neighborhood of $|\boldsymbol{k}| =$ 0. The optimization method employed generates multi-particle configurations for which $S(\boldsymbol{k}) \propto |\boldsymbol{k}|^{\alpha}$, $|\boldsymbol{k}| \leq K$, and $\alpha =$ 1, 2, 4, 6, 8, and 10. The case $\alpha =$ 1 is relevant for the Harrison-Zeldovich model of the early universe, for superfluid $^{4}{He}$, and for jammed amorphous sphere packings. The analysis also provides specific examples of interaction potentials whose classical ground state are configurationally degenerate and disordered.Comment: 26 pages, 8 figure