Fabian M. Schaller

Minkowski tensor shape analysis of cellular, granular and porous structures

Predicting physical properties of materials with spatially complex structures is one of the most challenging problems in material science. One key to a better understanding of such materials is the geometric characterization of their spatial structure. Minkowski tensors are tensorial shape indices that allow quantitative characterization of the anisotropy of complex materials and are particularly well suited for developing structure-property relationships for tensor-valued or orientation-dependent physical properties. They are fundamental shape indices, in some sense being the simplest generalization of the concepts of volume, surface and integral curvatures to tensor-valued quantities. Minkowski tensors are based on a solid mathematical foundation provided by integral and stochastic geometry, and are endowed with strong robustness and completeness theorems. The versatile definition of Minkowski tensors applies widely to different types of morphologies, including ordered and disordered structures. Fast linear-time algorithms are available for their computation. This article provides a practical overview of the different uses of Minkowski tensors to extract quantitative physically-relevant spatial structure information from experimental and simulated data, both in 2D and 3D. Applications are presented that quantify (a) alignment of co-polymer films by an electric field imaged by surface force microscopy; (b) local cell anisotropy of spherical bead pack models for granular matter and of closed-cell liquid foam models; (c) surface orientation in open-cell solid foams studied by X-ray tomography; and (d) defect densities and locations in molecular dynamics simulations of crystalline copper.

Minkowski tensors of anisotropic spatial structure

This paper describes the theoretical foundation of and explicit algorithms for a novel approach to morphology and anisotropy analysis of complex spatial structure using tensor-valued Minkowski functionals, the so-called Minkowski tensors. Minkowski tensors are generalizations of the well-known scalar Minkowski functionals and are explicitly sensitive to anisotropic aspects of morphology, relevant for example for elastic moduli or permeability of microstructured materials. Here we derive explicit linear-time algorithms to compute these tensorial measures for three-dimensional shapes. These apply to representations of any object that can be represented by a triangulation of its bounding surface; their application is illustrated for the polyhedral Voronoi cellular complexes of jammed sphere configurations and for triangulations of a biopolymer fibre network obtained by confocal microscopy. The paper further bridges the substantial notational and conceptual gap between the different but equivalent approaches to scalar or tensorial Minkowski functionals in mathematics and in physics, hence making the mathematical measure theoretic formalism more readily accessible for future application in the physical sciences.

Local Origin of Global Contact Numbers in Frictional Ellipsoid Packings

In particulate soft matter systems the average number of contacts Z of a particle is an important predictor of the mechanical properties of the system. Using x-ray tomography, we analyze packings of frictional, oblate ellipsoids of various aspect ratios α, prepared at different global volume fractions ϕg. We find that Z is a monotonically increasing function of ϕg for all α. We demonstrate that this functional dependence can be explained by a local analysis where each particle is described by its local volume fraction ϕl computed from a Voronoi tessellation. Z can be expressed as an integral over all values of ϕl: Z(ϕg,α,X)=∫Zl(ϕl,α,X)P(ϕl|ϕg)dϕl. The local contact number function Zl(ϕl,α,X) describes the relevant physics in term of locally defined variables only, including possible higher order terms X. The conditional probability P(ϕl|ϕg) to find a specific value of ϕl given a global packing fraction ϕg is found to be independent of α and X. Our results demonstrate that for frictional particles a local approach is not only a theoretical requirement but also feasible.

Non-universal Voronoi cell shapes in amorphous ellipsoid packs

In particulate systems with short-range interactions, such as granular matter or simple fluids, local structure determines the macroscopic physical properties. We analyse local structure metrics derived from the Voronoi diagram of oblate ellipsoids, for various aspect ratios and global packing fractions φg. We focus on jammed static configurations of frictional ellipsoids, obtained by tomographic imaging and by discrete element method simulations. The rescaled distribution of local packing fractions φl, defined as the ratio of particle volume and its Voronoi cell volume, is found to be independent of the particle aspect ratio, and coincide with results for sphere packs. By contrast, the typical Voronoi cell shape, quantified by the Minkowski tensor anisotropy index β = β02,0, points towards a difference between random packings of spheres and those of oblate ellipsoids. While the average cell shape β of all cells with a given value of is similar in dense and loose jammed sphere packings, the structure of dense and loose ellipsoid packings differs substantially such that this does not hold true.

Tomographic Analysis of Jammed Ellipsoid Packings

Disordered packings of ellipsoidal particles are an important model for disordered granular matter. Here we report a way to determine the average contact number of ellipsoid packings from tomographic analysis. Tomographic images of jammed ellipsoid packings prepared by vertical shaking of loose configurations are recorded and the positions and orientations of the ellipsoids are reconstructed. The average contact number can be extracted from a contact number scaling (CNS) function. The size of the particles, that may vary due to production inaccuracies, can also be determined by this method.

Set Voronoi diagrams of 3D assemblies of aspherical particles

Abstract Several approaches to quantitative local structure characterization for particulate assemblies, such as structural glasses or jammed packings, use the partition of space provided by the Voronoi diagram. The conventional construction for spherical mono-disperse particles, by which the Voronoi cell of a particle is that of its centre point, cannot be applied to configurations of aspherical or polydisperse particles. Here, we discuss the construction of a Set Voronoi diagram for configurations of aspherical particles in three-dimensional space. The Set Voronoi cell of a given particle is composed of all points in space that are closer to the surface (as opposed to the centre) of the given particle than to the surface of any other; this definition reduces to the conventional Voronoi diagram for the case of mono-disperse spheres. An algorithm for the computation of the Set Voronoi diagram for convex particles is described, as a special case of a Voronoi-based medial axis algorithm, based on a triangulation of the particles’ bounding surfaces. This algorithm is further improved by a pre-processing step based on morphological erosion, which improves the quality of the approximation and circumvents the problems associated with small degrees of particle–particle overlap that may be caused by experimental noise or soft potentials. As an application, preliminary data for the volume distribution of disordered packings of mono-disperse oblate ellipsoids, obtained from tomographic imaging, is computed.

Local anisotropy of fluids using Minkowski tensors

Statistics of the free volume available to individual particles have previously been studied for simple and complex fluids, granular matter, amorphous solids, and structural glasses. Minkowski tensors provide a set of shape measures that are based on strong mathematical theorems and easily computed for polygonal and polyhedral bodies such as free volume cells (Voronoi cells). They characterize the local structure beyond the two-point correlation function and are suitable to define indices 0 ≤ βνa, b ≤ 1 of local anisotropy. Here, we analyze the statistics of Minkowski tensors for configurations of simple liquid models, including the ideal gas (Poisson point process), the hard disks and hard spheres ensemble, and the Lennard-Jones fluid. We show that Minkowski tensors provide a robust characterization of local anisotropy, which ranges from βνa, b≈0.3 for vapor phases to \beta_\nu^{a,b}\rightarrow 1 for ordered solids. We find that for fluids, local anisotropy decreases monotonically with increasing free volume and randomness of particle positions. Furthermore, the local anisotropy indices βνa, b are sensitive to structural transitions in these simple fluids, as has been previously shown in granular systems for the transition from loose to jammed bead packs.

Densest Local Structures of Uniaxial Ellipsoids

Connecting the collective behavior of disordered systems with local structure on the particle scale is an important challenge, for example in granular and glassy systems. Compounding complexity, in many scientific and industrial applications, particles are polydisperse, aspherical or even of varying shape. Here, we investigate a generalization of the classical kissing problem in order to understand the local building blocks of packings of aspherical grains. We numerically determine the densest local structures of uniaxial ellipsoids by minimizing the Set Voronoi cell volume around a given particle. Depending on the particle aspect ratio, different local structures are observed and classified by symmetry and Voronoi coordination number. In extended disordered packings of frictionless particles, knowledge of the densest structures allows to rescale the Voronoi volume distributions onto the single-parameter family of

Cell shape analysis of random tessellations based on Minkowski tensors

k

Structure and deformation correlation of closed-cell aluminium foam subject to uniaxial compression

-Gamma distributions. Moreover, we find that approximate icosahedral clusters are found in random packings, while the optimal local structures for more aspherical particles are not formed.