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Chris H. Rycroft

Publications and source records attributed to Chris H. Rycroft.

At least 19 recordsLinked to original sources

Recent Advances in Metallic Glasses

This paper reviews recent advances in the field of metallic glasses, focusing on the development of novel experimental techniques and in silico models. We discuss progress in experimental characterization, additive manufacturing, multiscale modeling approaches, and the growing role of machine learning in understanding and designing these complex materials. On the experimental side, we highlight measurements of thermophysical properties of supercooled liquids via fast chip calorimetry and enhancements in mechanical properties through rejuvenation treatments. This work underscores the crucial role of short-range order and medium-range order in controlling metallic glass mechanical properties. Recent progress in structural probes allows in situ observations of deformation mechanisms, positioning the field well to further advance our understanding of mechanical properties. Additive manufacturing of metallic glasses is discussed as one encouraging new manufacturing route for metallic glasses. We examine laser powder-bed fusion process physics and the central trade-off between amorphicity and densification, including heat affected zone devitrification and defects formation, together with emerging mitigation strategies and applications. On the theoretical and simulation side, we review advances in nanoscale, mesoscale, and continuum modeling of metallic glasses that have led to promising approaches by which multiscale schemes can incorporate data sourced from atomic-scale simulations. These efforts have helped to elucidate the connection between the glass structure and mechanical and rheological responses. We also cover the development of machine learning interatomic potentials for metallic glasses, along with machine learning driven prediction of glass forming ability and inverse design methods. Finally, challenges and directions for future research are presented and discussed.

cond-mat.mtrl-sci

Digital Twin for Porous Electrodes in Redox Flow Batteries

Porous electrodes are a vital component of redox flow batteries, fuel cells and electrolyzers. We present a 3D digital twin for a porous electrode by direct numerical solution of the governing Navier-Stokes and Nernst-Planck equations for incompressible flow and electrochemical mass transport with Butler-Volmer reaction kinetics. We demonstrate our method by simulating a laboratory sized system at a sub-fiber scale of $1.25 μm$ using a single workstation. We establish convergence and the consistency of mesh refined lattices, and review an experimental validation of our model. We show the efficacy of two novel techniques to speed convergence to steady state, iterative upsampling and model refinement. We prove that the state of charge ($s$) at steady state can be formulated as the solution to a single PDE in $s$ with a Dirichlet boundary condition, and introduce a novel figure of merit $U_{\text{mt}}$, the utilization of an electrode geometry at the mass transport limit, both of which can be rapidly simulated with explicit methods from a given fluid velocity field. All of our code is highly performant, parallelizable, open source C++ that is published with this work and compatible with the largest modern scientific supercomputers available today.

physics.flu-dyn

Numerical methods and improvements for simulating quasi-static elastoplastic materials

Hypo-elastoplasticity is a framework suitable for modeling the mechanics of many hard materials that have small elastic deformation and large plastic deformation. In most laboratory tests for these materials the Cauchy stress is in quasi-static equilibrium. Rycroft et al. discovered a mathematical correspondence between this physical system and the incompressible Navier-Stokes equations, and developed a projection method similar to Chorin's projection method (1968) for incompressible Newtonian fluids. Here, we improve the original projection method to simulate quasi-static hypo-elastoplasticity, by making three improvements. First, drawing inspiration from the second-order projection method for incompressible Newtonian fluids, we formulate a second-order in time numerical scheme for quasi-static hypo-elastoplasticity. Second, we implement a finite element method for solving the elliptic equations in the projection step, which provides both numerical benefits and flexibility. Third, we develop an adaptive global time-stepping scheme, which can compute accurate solutions in fewer timesteps. Our numerical tests use an example physical model of a bulk metallic glass based on the shear transformation zone theory, but the numerical methods can be applied to any elastoplastic material.

physics.comp-ph

TriMe++: Multi-threaded triangular meshing in two dimensions

We present TriMe++, a multi-threaded software library designed for generating two-dimensional meshes for intricate geometric shapes using the Delaunay triangulation. Multi-threaded parallel computing is implemented throughout the meshing procedure, making it suitable for fast generation of large-scale meshes. Three iterative meshing algorithms are implemented: the DistMesh algorithm, the centroidal Voronoi diagram meshing, and a hybrid of the two. We compare the performance of the three meshing methods in TriMe++, and show that the hybrid method retains the advantages of the other two. The software library achieves significant parallel speedup when generating large-scale meshes containing between $10^4$ to $10^7$ points. TriMe++ can handle complicated geometries and generates adaptive meshes of high quality.

cs.CG

Characterizing structural features of two-dimensional particle systems through Voronoi topology

This paper introduces a new approach toward characterizing local structural features of two-dimensional particle systems. The approach can accurately identify and characterize defects in high-temperature crystals, distinguish a wide range of nominally disordered systems, and robustly describe complex structures such as grain boundaries. This paper also introduces two-dimensional functionality into the open-source software program VoroTop which automates this analysis. This software package is built on a recently-introduced multithreaded version of VORO++, enabling the analysis of systems with billions of particles on high-performance computer architectures.

cond-mat.mtrl-sci

Stochastic evolution elasto-plastic modeling of a metallic glass

This paper develops a general data-driven approach to stochastic elastoplastic modelling that leverages atomistic simulation data directly rather than by fitting parameters. The approach is developed in the context of metallic glasses, which present inherent complexities due to their disordered structure. By harvesting statistics from simulated metallic glass shear response histories, the material state is mapped onto a two-dimensional state space consisting of the shear stress and the inelastic contribution to the potential energy. The resulting elastoplastic model is intrinsically stochastic and represented as a non-deterministic dynamical map. The state space statistics provide insights into the deformation physics of metallic glasses, revealing that two state variables are sufficient to describe the main features of the elastoplastic response. In this two-dimensional state space, the gradually quenched metallic glass rejuvenates during the initial quasi-elastic shearing, ultimately reaching a steady state that fluctuates about a fixed point in the state space as rejuvenation and aging balance.

cond-mat.stat-mech

Unravelling the Mechanics of Knitted Fabrics Through Hierarchical Geometric Representation

Knitting interloops one-dimensional yarns into three-dimensional fabrics that exhibit behaviours beyond their constitutive materials. How extensibility and anisotropy emerge from the hierarchical organisation of yarns into knitted fabrics has long been unresolved. We sought to unravel the mechanical roles of tensile mechanics, assembly and dynamics arising from the yarn level on fabric nonlinearity by developing a yarn-based dynamical model. This physically validated model captures the fundamental mechanical response of knitted fabrics, analogous to flexible metamaterials and biological fiber networks due to geometric nonlinearity within such hierarchical systems. Fabric anisotropy originates from observed yarn-yarn rearrangements during alignment dynamics and is topology-dependent. This yarn-based model also provides a design space of knitted fabrics to embed functionalities by varying geometric configuration and material property in instructed procedures compatible to machine manufacturing. Our hierarchical approach to build up a knitted fabrics computationally modernizes an ancient craft and represents a first step towards mechanical programmability of knitted fabrics in wide engineering applications.

cond-mat.soft

Bendability parameter for twisted ribbons to describe longitudinal wrinkling and delineate the near-threshold regime

We propose a dimensionless bendability parameter, $ε^{-1} = [\left(h/W\right)^2 T^{-1}]^{-1}$ for wrinkling of thin, twisted ribbons with thickness $h$, width $W$, and tensional strain $T$. Bendability permits efficient collapse of data for wrinkle onset, wavelength, critical stress, and residual stress, demonstrating longitudinal wrinkling's primary dependence on this parameter. This new parameter also allows us to distinguish the highly bendable range ($ε^{-1} > 20$) from moderately bendable samples ($ε^{-1} \in (0,20]$). We identify scaling relations to describe longitudinal wrinkles that are valid across our entire set of simulated ribbons. When restricted to the highly bendable regime, simulations confirm theoretical near-threshold (NT) predictions for wrinkle onset and wavelength.

cond-mat.soft

A fully-integrated lattice Boltzmann method for fluid-structure interaction

We present a fully-integrated lattice Boltzmann (LB) method for fluid--structure interaction (FSI) simulations that efficiently models deformable solids in complex suspensions and active systems. Our Eulerian method (LBRMT) couples finite-strain solids to the LB fluid on the same fixed computational grid with the reference map technique (RMT). An integral part of the LBRMT is a new LB boundary condition for moving deformable interfaces across different densities. With this fully Eulerian solid--fluid coupling, the LBRMT is well-suited for parallelization and simulating multi-body contact without remeshing or extra meshes. We validate its accuracy via a benchmark of a deformable solid in a lid-driven cavity, then showcase its versatility through examples of soft solids rotating and settling. With simulations of complex suspensions mixing, we highlight potentials of the LBRMT for studying collective behavior in soft matter and biofluid dynamics.

physics.flu-dyn

Energy-positive soaring using transient turbulent fluctuations

Soaring birds gain energy from stable ascending currents or shear. However, it remains unclear whether energy loss due to drag can be overcome by extracting work from transient turbulent fluctuations. We designed numerical simulations of gliders navigating in a kinematic model that captures the spatio-temporal correlations of atmospheric turbulence. Energy extraction is enabled by an adaptive algorithm based on Monte Carlo tree search that dynamically filters acquired information about the flow to plan future paths. We show that net energy gain is feasible under realistic constraints. Glider paths reflect patterns of foraging, where exploration of the flow is interspersed with bouts of energy extraction through localized spirals.

physics.flu-dyn

An extension to VORO++ for multithreaded computation of Voronoi cells

VORO++ is a software library written in C++ for computing the Voronoi tessellation, a technique in computational geometry that is widely used for analyzing systems of particles. VORO++ was released in 2009 and is based on computing the Voronoi cell for each particle individually. Here, we take advantage of modern computer hardware, and extend the original serial version to allow for multithreaded computation of Voronoi cells via the OpenMP application programming interface. We test the performance of the code, and demonstrate that we can achieve parallel efficiencies greater than 95% in many cases. The multithreaded extension follows standard OpenMP programming paradigms, allowing it to be incorporated into other programs. We provide an example of this using the VoroTop software library, performing a multithreaded Voronoi cell topology analysis of up to 102.4 million particles.

physics.comp-ph

Simulation of crumpled sheets via alternating quasistatic and dynamic representations

In this work, we present a method for simulating the large-scale deformation and crumpling of thin, elastoplastic sheets. Motivated by the physical behavior of thin sheets during crumpling, two different formulations of the governing equations of motion are used: (1) a quasistatic formulation that effectively describes smooth deformations, and (2) a fully dynamic formulation that captures large changes in the sheet's velocity. The former is a differential-algebraic system of equations integrated implicitly in time, while the latter is a set of ordinary differential equations (ODEs) integrated explicitly. We adopt a hybrid integration scheme to adaptively alternate between the quasistatic and dynamic representations as appropriate. We demonstrate the capacity of this method to effectively simulate a variety of crumpling phenomena. Finally, we show that statistical properties, notably the accumulation of creases under repeated loading, as well as the area distribution of facets, are consistent with experimental observations.

cond-mat.soft

A computational model of twisted elastic ribbons

We develop an irregular lattice mass-spring-model (MSM) to simulate and study the deformation modes of a thin elastic ribbon as a function of applied end-to-end twist and tension. Our simulations reproduce all reported experimentally observed modes, including transitions from helicoids to longitudinal wrinkles, creased helicoids and loops with self-contact, and transverse wrinkles to accordion self-folds. Our simulations also show that the twist angles at which the primary longitudinal and transverse wrinkles appear are well described by various analyses of the Föppl-von Kármán (FvK) equations, but the characteristic wavelength of the longitudinal wrinkles has a more complex relationship to applied tension than previously estimated. The clamped edges are shown to suppress longitudinal wrinkling over a distance set by the applied tension and the ribbon width, but otherwise have no apparent effect on measured wavelength. Further, by analyzing the stress profile, we find that longitudinal wrinkling does not completely alleviate compression, but caps the magnitude of the compression. Nonetheless, the width over which wrinkles form is observed to be wider than the near-threshold analysis predictions -- the width is more consistent with the predictions of far-from-threshold analysis. However, the end-to-end contraction of the ribbon as a function of twist is found to more closely follow the corresponding near-threshold prediction as tension in the ribbon is increased, in contrast to the expectations of far-from-threshold analysis. These results point to the need for further theoretical analysis of this rich thin elastic system, guided by our physically robust and intuitive simulation model.

cond-mat.soft

Machine learning spectral indicators of topology

Topological materials discovery has emerged as an important frontier in condensed matter physics. While theoretical classification frameworks have been used to identify thousands of candidate topological materials, experimental determination of materials' topology often poses significant technical challenges. X-ray absorption spectroscopy (XAS) is a widely-used materials characterization technique sensitive to atoms' local symmetry and chemical bonding, which are intimately linked to band topology by the theory of topological quantum chemistry (TQC). Moreover, as a local structural probe, XAS is known to have high quantitative agreement between experiment and calculation, suggesting that insights from computational spectra can effectively inform experiments. In this work, we leverage computed X-ray absorption near-edge structure (XANES) spectra of more than 10,000 inorganic materials to train a neural network (NN) classifier that predicts topological class directly from XANES signatures, achieving F$_1$ scores of 89% and 93% for topological and trivial classes, respectively. Additionally, we obtain consistent classifications using corresponding experimental and computational XANES spectra for a small number of measured compounds. Given the simplicity of the XAS setup and its compatibility with multimodal sample environments, the proposed machine learning-augmented XAS topological indicator has the potential to discover broader categories of topological materials, such as non-cleavable compounds and amorphous materials, and may further inform field-driven phenomena in situ, such as magnetic field-driven topological phase transitions.

cond-mat.dis-nn

Reciprocal swimming at intermediate Reynolds number

In Stokes flow, Purcell's scallop theorem forbids objects with time-reversible (reciprocal) swimming strokes from moving. In the presence of inertia, this restriction is eased and reciprocally deforming bodies can swim. A number of recent works have investigated dimer models that swim reciprocally at intermediate Reynolds numbers Re ~ 1-1000. These show interesting results (e.g. switches of the swim direction as a function of inertia) but the results vary and seem to be case-specific. Here, we introduce a general model and investigate the behaviour of an asymmetric spherical dimer of oscillating length for small-amplitude motion at intermediate Re. In our analysis we make the important distinction between particle and fluid inertia, both of which need to be considered separately. We asymptotically expand the Navier-Stokes equations in the small amplitude limit to obtain a system of linear PDEs. Using a combination of numerical (Finite Element) and analytical (reciprocal theorem, method of reflections) methods we solve the system to obtain the dimer's swim speed and show that there are two mechanisms that give rise to motion: boundary conditions (an effective slip velocity) and Reynolds stresses. Each mechanism is driven by two classes of sphere-sphere interactions, between one sphere's motion and 1) the oscillating background flow induced by the other's motion, and 2) a geometric asymmetry induced by the other's presence. We can thus unify and explain behaviours observed in other works. Our results show how sensitive, counter-intuitive and rich motility is in the parameter space of finite inertia of particles and fluid.

physics.flu-dyn

A projection method for porous media flow

Flow through porous, elastically deforming media is present in a variety of natural contexts ranging from large-scale geophysics to cellular biology. In the case of incompressible constituents, the porefluid pressure acts as a Lagrange multiplier to satisfy the resulting constraint on fluid divergence. The resulting system of equations is a possibly non-linear saddle-point problem and difficult to solve numerically, requiring nonlinear implicit solvers or flux-splitting methods. Here, we present a method for the simulation of flow through porous media and its coupled elastic deformation. The pore pressure field is calculated at each time step by correcting trial velocities in a manner similar to Chorin projection methods. We demonstrate the method's second-order convergence in space and time and show its application to phase separating neo-Hookean gels.

physics.flu-dyn

Voronoi cell analysis: The shapes of particle systems

Many physical systems can be studied as collections of particles embedded in space, evolving through deterministic evolution equations. Natural questions arise concerning how to characterize these arrangements - are they ordered or disordered? If they are ordered, how are they ordered and what kinds of defects do they possess? Originally introduced to study problems in pure mathematics, Voronoi tessellations have become a powerful and versatile tool for analyzing countless problems in pure and applied physics. In this paper we explain the basics of Voronoi tessellations and the shapes they produce, and describe how they can be used to study many physical systems.

physics.comp-ph

Less can be more: Insights on the role of electrode microstructure in redox flow batteries from 2D direct numerical simulations

Understanding how to structure a porous electrode to facilitate fluid, mass, and charge transport is key to enhance the performance of electrochemical devices such as fuel cells, electrolyzers, and redox flow batteries (RFBs). Using a parallel computational framework, direct numerical simulations are carried out on idealized porous electrode microstructures for RFBs. Strategies to improve electrode design starting from a regular lattice are explored. We observe that by introducing vacancies in the ordered arrangement, it is possible to achieve higher voltage efficiency at a given current density, thanks to improved mixing of reactive species, despite reducing the total reactive surface. Careful engineering of the location of vacancies, resulting in a density gradient, outperforms disordered configurations. Our simulation framework is a new tool to explore transport phenomena in RFBs and our findings suggest new ways to design performant electrodes.

physics.flu-dyn