Continuum Field Research Articles

Unified nonlocal rational continuum models developed from discrete atomistic equations

In this paper, a unified nonlocal rational continuum enrichment technique is presented for improving the dispersive characteristics of some well known classical continuum equations on the basis of atomistic dispersion relations. This type of enrichment can be useful in a wide range of mechanical problems such as localization of strain and damage in many quasibrittle structures, size effects in microscale elastoplasticity, and multiscale modeling of materials. A novel technique of transforming a discrete differential expression into an exact equivalent rational continuum derivative form is developed considering the Taylor’s series transformation of the continuous field variables and traveling wave type of solutions for both the discrete and continuum field variables. An exact equivalent continuum rod representation of the 1D harmonic lattice with the non-nearest neighbor interactions is developed considering the lattice details. Using similar enrichment technique in the variational framework, other useful higher-order equations, namely nonlocal rational Mindlin–Herrmann rod and nonlocal rational Timoshenko beam equations, are developed to explore their nonlocal properties in general. Some analytical and numerical studies on the high frequency dynamic behavior of these novel nonlocal rational continuum models are presented with their comparison with the atomistic solutions for the respective physical systems. These enriched rational continuum equations have crucial use in studying high-frequency dynamics of many nano-electro-mechanical sensors and devices, dynamics of phononic metamaterials, and wave propagation in composite structures. These new models can help to circumvent the biggest problem regarding size and time restrictions in many atomistic simulations.

On the stability of the μ(I) rheology for granular flow

This article deals with the Hadamard instability of the so-called$\unicode[STIX]{x1D707}(I)$model of dense rapidly sheared granular flow, as reported recently by Barkeret al.(J. Fluid Mech., vol. 779, 2015, pp. 794–818). The present paper presents a more comprehensive study of the linear stability of planar simple shearing and pure shearing flows, with account taken of convective Kelvin wavevector stretching by the base flow. We provide a closed-form solution for the linear-stability problem and show that wavevector stretching leads to asymptotic stabilization of the non-convective instability found by Barkeret al.(J. Fluid Mech., vol. 779, 2015, pp. 794–818). We also explore the stabilizing effects of higher velocity gradients achieved by an enhanced-continuum model based on a dissipative analogue of the van der Waals–Cahn–Hilliard equation of equilibrium thermodynamics. This model involves a dissipative hyperstress, as the analogue of a special Korteweg stress, with surface viscosity representing the counterpart of elastic surface tension. Based on the enhanced-continuum model, we also present a model of steady shear bands and their nonlinear stability against parallel shearing. Finally, we propose a theoretical connection between the non-convective instability of Barkeret al.(J. Fluid Mech., vol. 779, 2015, pp. 794–818) and the loss of generalized ellipticity in the quasi-static field equations. Apart from the theoretical interest, the present work may suggest stratagems for the numerical simulation of continuum field equations involving the$\unicode[STIX]{x1D707}(I)$rheology and variants thereof.

An exactly solvable quench protocol for integrable spin models

Quantum quenches in continuum field theory across critical points are known to display different scaling behaviours in different regimes of the quench rate. We extend these results to integrable lattice models such as the transverse field Ising model on a one-dimensional chain and the Kitaev model on a two-dimensional honeycomb lattice using a nonlinear quench protocol which allows for exact analytical solutions of the dynamics. Our quench protocol starts with a finite mass gap at early times and crosses a critical point or a critical region, and we study the behaviour of one point functions of the quenched operator at the critical point or in the critical region as a function of the quench rate. For quench rates slow compared to the initial mass gap, we find the expected Kibble-Zurek scaling. In contrast, for rates fast compared to the mass gap, but slow compared to the inverse lattice spacing, we find scaling behaviour similar to smooth fast continuum quenches. For quench rates of the same order of the lattice scale, the one point function saturates as a function of the rate, approaching the results of an abrupt quench. The presence of an extended critical surface in the Kitaev model leads to a variety of scaling exponents depending on the starting point and on the time where the operator is measured. We discuss the role of the amplitude of the quench in determining the extent of the slow (Kibble-Zurek) and fast quench regimes, and the onset of the saturation.

Braiding statistics and link invariants of bosonic/fermionic topological quantum matter in 2+1 and 3+1 dimensions

Topological Quantum Field Theories (TQFTs) pertinent to some emergent low energy phenomena of condensed matter lattice models in 2+1 and 3+1 dimensions are explored. Many of our TQFTs are highly-interacting without free quadratic analogs. Some of our bosonic TQFTs can be regarded as the continuum field theory formulation of Dijkgraaf–Witten twisted discrete gauge theories. Other bosonic TQFTs beyond the Dijkgraaf–Witten description and all fermionic TQFTs (namely the spin TQFTs) are either higher-form gauge theories where particles must have strings attached, or fermionic discrete gauge theories obtained by gauging the fermionic Symmetry-Protected Topological states (SPTs). We analytically calculate both the Abelian and non-Abelian braiding statistics data of anyonic particle and string excitations in these theories, where the statistics data can one-to-one characterize the underlying topological orders of TQFTs. Namely, we derive path integral expectation values of links formed by line and surface operators in these TQFTs. The acquired link invariants include not only the familiar Aharonov–Bohm linking number, but also Milnor triple linking number in 3 dimensions, triple and quadruple linking numbers of surfaces, and intersection number of surfaces in 4 dimensions. We also construct new spin TQFTs with the corresponding knot/link invariants of Arf(–Brown–Kervaire), Sato–Levine and others. We propose a new relation between the fermionic SPT partition function and the Rokhlin invariant. As an example, we can use these invariants and other physical observables, including ground state degeneracy, reduced modular Sxy and Txy matrices, and the partition function on RP3 manifold, to identify all ν∈Z8 classes of 2+1 dimensional gauged Z2-Ising-symmetric Z2f-fermionic Topological Superconductors (realized by stacking ν layers of a pair of chiral and anti-chiral p-wave superconductors [p+ip and p−ip], where boundary supports non-chiral Majorana–Weyl modes) with continuum spin-TQFTs.

Hexahedral mesh generation via constrained quadrilateralization.

Decomposing a volume into high-quality hexahedral cells is a challenging task in finite element simulations and computer graphics. Inspired by the use of a spatial twist continuum and frame field in previous hexahedral mesh generation methods, we present a method of hexahedral mesh generation via constrained quadrilateralization that combines a spatial twist continuum and frame fields. Given a volume represented by a tetrahedral mesh, surface quadrilateral mesh and frame field, we first extend the loop of the surface of a solid to a layer of hexahedral elements, then divide the solid into two smaller sub-solids by the layer, and finally handle them recursively until all of the sub-solids are empty. In our hexahedral mesh generation framework, we apply constrained quadrilateralization to extend the loop to a layer of hexahedral elements. The “divide-and-conquer” strategy used in this method is suitable for parallelization. This method can potentially lead to easier and more robust implementations that are more parallelizable and less dependent on heavy numerical libraries. The testing results show that the quality of the meshes generated by this method is similar to those produced by current state-of-the-art mesh generation methods.

Gaussian fluctuations of spatially inhomogeneous polymers.

Inhomogeneous polymers, such as partially cofilin-bound actin filaments, play an important role in various natural and biotechnological systems. At finite temperatures, inhomogeneous polymers exhibit non-trivial thermal fluctuations. More broadly, these are relatively simple examples of fluctuations in spatially inhomogeneous systems, which are less understood compared to their homogeneous counterparts. Here we develop a statistical theory of torsional, extensional and bending Gaussian fluctuations of inhomogeneous polymers (chains), where the inhomogeneity is an inclusion of variable size and stiffness, using both continuum and discrete approaches. First, we analytically calculate the complete eigenvalue and eigenmode spectra within a continuum field theory. In particular, we show that the wavenumber inside and outside of the inclusion is nearly linear in the eigenvalue index, with a nontrivial coefficient. Second, we solve the corresponding discrete problem and highlight fundamental differences between the continuum and discrete spectra. In particular, we demonstrate that above a certain wavenumber the discrete spectrum changes qualitatively and discrete evanescent eigenmodes, which do not have continuum counterparts, emerge. The implications of these differences are explored by calculating fluctuation-induced forces associated with free-energy variations with either the inclusion properties (e.g. inhomogeneity formed by adsorbing molecules) or with an external geometric constraint. The former, which is the fluctuation-induced contribution to the adsorbing molecule binding force, is shown to be affected by short wavelengths and thus cannot be calculated using the continuum approach. The latter, on the other hand, is shown to be dominated by long wavelength shape fluctuations and hence is properly described by the continuum theory.

Enhanced micropolar model for wave propagation in ordered granular materials

The vibrational properties of a face-centered cubic granular crystal of monodisperse particles are predicted using a discrete model as well as two micropolar models, first the classical Cosserat and second an enhanced Cosserat-type model, that properly takes into account all degrees of freedom at the contacts between the particles. The continuum models are derived from the discrete model via a micro–macro transition of the discrete relative displacements and particle rotations to the respective continuum field variables. Next, only the long wavelength approximations of the models are compared and, considering the discrete model as reference, the Cosserat model shows inconsistent predictions of the bulk wave dispersion relations. This can be explained by an insufficient modeling of sliding mode of particle interactions in the Cosserat model. An enhanced micropolar model is proposed including only one new elastic tensor from the more complete second--order gradient micropolar theory. This enhanced micropolar model then involves the minimum number of elastic constants to consistently predict the dispersion relations in the long wavelength limit.

Scheme-independent calculation of γψ¯ψ,IR for an SU(3) gauge theory

We present a scheme-independent calculation of the infrared value of the anomalous dimension of the fermion bilinear, $\gamma_{\bar\psi\psi,IR}$ in an SU(3) gauge theory as a function of the number of fermions, $N_f$, via a series expansion in powers of $\Delta_f$, where $\Delta_f=(16.5-N_f)$, to order $\Delta_f^4$. We perform an extrapolation to obtain the first determination of the exact $\gamma_{\bar\psi\psi,IR}$ from continuum field theory. The results are compared with calculations of the $n$-loop values of this anomalous dimension from series in powers of the coupling and from lattice measurements.

An introduction to the statistical physics of active matter: motility-induced phase separation and the “generic instability” of active gels

In this work we review some statistical physics techniques to coarse grain active matter systems, writing down a set of continuum fields which track the evolution of macroscopic fields such as density, momentum, etc. While the method can be applied in general, we will focus here on two simple and by now well-studied, active matter examples. First, we will consider motility-induced phase separation, the phenomenon by which a concentrated suspension of self-propelled particles spontaneously separates into a dense and a dilute phase. Second, we will review the so-called “generic instability” of active gels, which refers to the nonequilibrium phase transition between a quiescent and a spontaneously flowing phase in a concentrated suspension of rodlike active particles. For both these cases, we also outline recent developments in the literature.

A third-order Cauchy-Born rule for modeling of microtubules based on the element-free framework

The Cauchy-Born rule is an efficient formula to schematically connect the deformation of atomic structures with a reciprocal continuum field. It is especially useful to the implantation of multiscale theories and has already been successfully applied in the mechanical modeling of microtubules. In atomistic-continuum approaches, the continuum description of material properties can be evaluated by minimizing potential energy of an atomic structure. Moreover, the intrinsic interatomic potential can be obtained at the microscopic atomic level and further embedded in a macroscopic continuum model using the Cauchy-Born rule. The conventional Cauchy-Born rule, however, is not accurate enough in numerical implementations, and the errors can be removed mostly by including higher-order terms based on Taylor series. This work aims to quantitatively evaluate the influences of higher-order terms on the modeling accuracy of the mechanical behaviors of microtubules. The first-, second- and third-order Cauchy-Born rules are developed for atomistic-continuum modeling. As the continuum mechanics implementation of the third-order Cauchy-Born rule requires C2 continuity property, a specific mesh-free computational scheme based on third-order deformation gradient continuum is developed in order to suit the third-order Cauchy-Born rule for the mechanical simulation of microtubules. A series of simulation results are presented for the evaluation and discussion.

Alteration of interleaflet coupling due to compounds displaying rapid translocation in lipid membranes

The spatial coincidence of lipid domains at both layers of the cell membrane is expected to play an important role in many cellular functions. Competition between the surface interleaflet tension and a line hydrophobic mismatch penalty are conjectured to determine the transversal behavior of laterally heterogeneous lipid membranes. Here, by a combination of molecular dynamics simulations, a continuum field theory and kinetic equations, I demonstrate that the presence of small, rapidly translocating molecules residing in the lipid bilayer may alter its transversal behavior by favoring the spatial coincidence of similar lipid phases.

Edge instabilities and skyrmion creation in magnetic layers

We study both analytically and numerically the edge of two-dimensional ferromagnets with Dzyaloshinskii–Moriya (DM) interactions, considering both chiral magnets and magnets with interface-induced DM interactions. We show that in the field-polarized (FP) ferromagnetic phase magnon states exist which are bound to the edge, and we calculate their spectra within a continuum field theory. Upon lowering an external magnetic field, these bound magnons condense at a finite momentum and the edge becomes locally unstable. Micromagnetic simulations demonstrate that this edge instability triggers the creation of a helical phase which penetrates the FP state within the bulk. A subsequent increase of the magnetic field allows to create skyrmions close to the edge in a controlled manner.

Numerical investigation of wave elevation and bottom pressure generated by a planing hull in finite-depth water

A numerical investigation of the bottom pressure and wave elevation generated by a planing hull in finite-depth water is presented. While the existing literature addresses the free-surface deformation and pressure field at the seafloor independently, this work proposes a direct comparison between the two hydrodynamic quantities. The dependence of the pressure disturbances at the ocean floor from the waves generated at the free-surface by a planing hull is studied for several values of both the depth and hull Froude numbers. The methodology employed is Smoothed Particle Hydrodynamics (SPH), a numerical technique based on the discretization of the continuum fields of hydrodynamics through mesh-less particles. The SPH code herein chosen is initially validated against experimental data for transom-stern flow. Subsequently, numerical simulations are presented for a planing hull in high-speed regimes. The results show a direct correlation between surface wave dynamics and hydrodynamic pressure disturbances at the seafloor as the value of the Froude number is varied. This is assessed by studying the inverse dependence of the low-pressure wake angle with the Froude number and by comparison of SPH results with similar works in the cited literature.

Asymptotic behavior of local dipolar fields in thin films

A simple method, based on layer by layer direct summation, is used to determine the local dipolar fields in uniformly magnetized thin films. The results show that the dipolar constants converge ~1/m where the number of spins in a square film is given by (2m+1)2. Dipolar field results for sc, bcc, fcc, and hexagonal lattices are presented and discussed. The results can be used to calculate local dipolar fields in films with either ferromagnetic, antiferromagnetic, spiral, exponential decay behavior, provided the magnetic order only changes normal to the film. Differences between the atomistic (local fields) and macroscopic fields (Maxwellian) are also examined. For the latter, the macro B-field inside the film is uniform and falls to zero sharply outside, in accord with Maxwell boundary conditions. In contrast, the local field for the atomistic point dipole model is highly non-linear inside and falls to zero at about three lattice spacing outside the film. Finally, it is argued that the continuum field B (used by the micromagnetic community) and the local field Bloc(r) (used by the FMR community) will lead to differing values for the overall demagnetization energy.

The non-uniqueness of the atomistic stress tensor and its relationship to the generalized Beltrami representation

The non-uniqueness of the atomistic stress tensor is a well-known issue when defining continuum fields for atomistic systems. In this paper, we study the non-uniqueness of the atomistic stress tensor stemming from the non-uniqueness of the potential energy representation. In particular, we show using rigidity theory that the distribution associated with the potential part of the atomistic stress tensor can be decomposed into an irrotational part that is independent of the potential energy representation, and a traction-free solenoidal part. Therefore, we have identified for the atomistic stress tensor a discrete analog of the continuum generalized Beltrami representation (a version of the vector Helmholtz decomposition for symmetric tensors). We demonstrate the validity of these analogies using a numerical test. A program for performing the decomposition of the atomistic stress tensor called MDStressLab is available online at http://mdstresslab.org.

Intrinsic magnetization of antiferromagnetic textures

Antiferromagnets (AFMs) exhibit intrinsic magnetization when the order parameter spatially varies. This intrinsic spin is present even at equilibrium and can be interpreted as a twisting of the homogeneous AFM into a state with a finite spin. Because magnetic moments couple directly to external magnetic fields, the intrinsic magnetization can alter the dynamics of antiferromagnetic textures under such influence. Starting from the discrete Heisenberg model, we derive the continuum limit of the free energy of AFMs in the exchange approximation and explicitly rederive that the spatial variation of the antiferromagnetic order parameter is associated with an intrinsic magnetization density. We calculate the magnetization profile of a domain wall and discuss how the intrinsic magnetization reacts to external forces. We show conclusively, both analytically and numerically, that a spatially inhomogeneous magnetic field can move and control the position of domain walls in AFMs. By comparing our model to a commonly used alternative parametrization procedure for the continuum fields, we show that the physical interpretations of these fields depend critically on the choice of parametrization procedure for the discrete-to-continuous transition. This can explain why a significant amount of recent studies of the dynamics of AFMs, including effective models that describe the motion of antiferromagnetic domain walls, have neglected the intrinsic spin of the textured order parameter.

Material fields in atomistics as pull-backs of spatial distributions

The various fields defined in continuum mechanics have both a material and a spatial description that are related through the deformation mapping. In contrast, continuum fields defined for atomistic systems using the Irving–Kirkwood or Murdoch–Hardy procedures correspond to a spatial description. It is uncommon to define atomistic fields in the reference configuration due to the lack of a unique definition for the deformation mapping in atomistic systems. In this paper, we construct referential atomistic distributions as pull-backs of the spatial distributions obtained in the Murdoch–Hardy procedure with respect to a postulated deformation mapping that tracks particles. We then show that some of these referential distributions are independent of the choice of the deformation mapping and only depend on the reference and current configuration of particles. Therefore, the fields obtained from these distributions can be calculated without explicitly constructing a deformation map, and by construction they satisfy the balance equations. In particular, we obtain definitions for the first and second atomistic Piola–Kirchhoff stress tensors. We demonstrate the validity of these definitions through a numerical example involving finite deformation of a slab containing a notch under tension. An interesting feature of the atomistic first Piola–Kirchhoff stress tensor is the absence of a kinetic part, which in the atomistic Cauchy stress tensor accounts for thermal fluctuations. We show that this effect is implicitly included in the atomistic first Piola–Kirchhoff stress tensor through the motion of the particles. An open source program to compute the atomistic Cauchy and first Piola–Kirchhoff stress fields called MDStressLab is available online at http://mdstresslab.org.

Simplified modelling of chiral lattice materials with local resonators

A simplified model of periodic chiral beam-lattices containing local resonators has been formulated to obtain a better understanding of the influence of the chirality and of the dynamic characteristics of the local resonators on the acoustic behaviour. The beam-lattice models are made up of a periodic array of rigid heavy rings, each one connected to the others through elastic slender massless ligaments and containing an internal resonator made of a rigid disk in a soft elastic annulus. The band structure and the occurrence of low frequency band-gaps are analysed through a discrete Lagrangian model. For both the hexa- and the tetrachiral lattice, two acoustic modes and four optical modes are identified and the influence of the dynamic characteristics of the resonator on those branches is analysed together with some properties of the band structure. By approximating the ring displacements of the discrete Lagrangian model as a continuum field and through an application of the generalized macro-homogeneity condition, a generalized micropolar equivalent continuum has been derived, together with the overall equation of motion and the constitutive equation given in closed form. The validity limits of the dispersion functions provided by the micropolar model are assessed by a comparison with those obtained by the discrete model.

Effects of the local structure dependence of evaporation fields on field evaporation behavior

Accurate three dimensional reconstructions of atomic positions and full quantification of the information contained in atom probe microscopy data rely on understanding the physical processes taking place during field evaporation of atoms from needle-shaped specimens. However, the modeling framework for atom probe microscopy has only limited quantitative justification. Building on the continuum field models previously developed, we introduce a more physical approach with the selection of evaporation events based on density functional theory calculations. This model reproduces key features observed experimentally in terms of sequence of evaporation, evaporation maps, and depth resolution, and provides insights into the physical limit for spatial resolution.

Influence of coarse-graining parameters on the analysis of DEM simulations of silo flow

The discrete element method (DEM) is used extensively for the simulation of granular materials and in powder technology. Averaging or coarse graining (CG) techniques, also referred to as the micro–macro transition, are applied to the particle data from DEM simulations to extract bulk continuum fields such as density, velocity and stress, which are important for the design of a great majority of engineering applications. Although numerous papers have been published on such CG techniques, there still remain considerable challenges, chiefly because both the spatial and the temporal scales vary between different engineering processes.The major aim of this paper is to answer the question of what temporal and spatial averaging scales should be adopted, and what is their influence on the micro–macro projected continuum fields. A model silo with a non-steady, inhomogeneous internal flow pattern is used as a test case, where three distinct flow regimes are present, i.e. : (i) a stagnant zone, (ii) a high shear localisation zone and (iii) a core zone with fast flow. The spatial and temporal scales are varied systematically and display interesting relationships with other model parameters such as the sampling frequency and simulation time; however, there is a range (plateau) of spatial and temporal scales which provide continuum fields independent on the coarse-graining width and time scales.Then we compare several ways to identify/locate the shear band centre and width. Based on the (simple-shear) strain rate (horizontal gradient of vertical velocity), the shear band is best defined, together with a fitting procedure that allows to smoothly find its centre and width. The other continuum fields are analysed, showing a strongly anisotropic stress tensor, with an arch of higher horizontal stresses observed in the central region, while the stress in the stagnant zone transfers the weight of the flow to the walls and the base plate. In the sheared and fast-flowing zones, the shear stress is predicted by the μ(I)−rheology, but this has to be based on the objective (complete tensorial) strain-rate, since the flow and shear geometry are not aligned along one direction. Further non-Newtonian mechanisms can be observed, but are not detailed in this study.