Vitrimer is a new, exciting class of sustainable polymers with healing abilities due to their dynamic covalent adaptive networks. However, a limited choice of constituent molecules restricts their property space and potential applications. To overcome this challenge, an innovative approach coupling molecular dynamics (MD) simulations and a novel graph variational autoencoder (VAE) model for inverse design of vitrimer chemistries with desired glass transition temperature (T_g) is presented. The first diverse vitrimer dataset of one million chemistries is curated and T_g for 8,424 of them is calculated by high-throughput MD simulations calibrated by a Gaussian process model. The proposed VAE employs dual graph encoders and a latent dimension overlapping scheme which allows for individual representation of multi-component vitrimers. High accuracy and efficiency of the framework are demonstrated by discovering novel vitrimers with desirable T_g beyond the training regime. To validate the effectiveness of the framework in experiments, vitrimer chemistries are generated with a target T_g = 323 K. By incorporating chemical intuition, a novel vitrimer with T_g of 311–317 K is synthesized, experimentally demonstrating healability and flowability. The proposed framework offers an exciting tool for polymer chemists to design and synthesize novel, sustainable polymers for various applications.

This study demonstrates that two- and three-dimensional spatially graded, truss-based polymeric-material metamaterials can be designed for beneficial impact mitigation and energy absorption capabilities. Through a combination of numerical and experimental techniques, we highlight the broad property space of periodic viscoelastic trusses, realized using 3D printing via selective laser sintering. Extending beyond periodic designs, we investigate the impact response of spatially variant viscoelastic lattices in both two and three dimensions. Our result reveal that introducing spatial variations in lattice topology allows for redirecting of the impact trajectory, opening new opportunities for engineering and tailoring lightweight materials with target impact functionality. This is achieved through the combined selection of base material and metamaterial design.

Smooth and curved microstructural topologies found in nature—from soap films to trabecular bone—have inspired several mimetic design spaces for architected metamaterials and bio-scaffolds. However, the design approaches so far are ad hoc, raising the challenge: how to systematically and efficiently inverse design such artificial microstructures with targeted topological features? Herein, surface curvature is explored as a design modality and a deep learning framework is presented to produce topologies with as-desired curvature profiles. The inverse design framework can generalize to diverse topological features such as tubular, membranous, and particulate features. Moreover, successful generalization beyond both the design and data space is demonstrated by inverse designing topologies that mimic the curvature profile of trabecular bone, spinodoid topologies, and periodic nodal surfaces for application in bio-scaffolds and implants. Lastly, curvature and mechanics are bridged by showing how topological curvature can be designed to promote mechanically beneficial stretching-dominated deformation over bending-dominated deformation.

We introduce HyperCAN, a machine learning framework that utilizes hypernetworks to construct adaptable constitutive artificial neural networks for a wide range of beam-based metamaterials exhibiting diverse mechanical behavior under finite deformations. HyperCAN integrates an input convex neural network that models the nonlinear stress–strain map of a truss lattice, while ensuring adherence to fundamental mechanics principles, along with a hypernetwork that dynamically adjusts the parameters of the convex network as a function of the lattice topology and geometry. This unified framework demonstrates robust generalization in predicting the mechanical behavior of previously unseen metamaterial designs and loading scenarios well beyond the training domain. We show how HyperCAN can be integrated into multiscale simulations to accurately capture the highly nonlinear responses of large-scale truss metamaterials, closely matching fully resolved simulations while significantly reducing computational costs. This offers new efficient opportunities for the multiscale design and optimization of truss metamaterials.

Slender beams are often employed as constituents in engineering materials and structures. Prior experiments on lattices of slender beams have highlighted their complex failure response, where the interplay between buckling and fracture plays a critical role. In this paper, we introduce a novel computational approach for modeling fracture in slender beams subjected to large deformations. We adopt a state-of-the-art geometrically exact Kirchhoff beam formulation to describe the finite deformations of beams in three-dimensions. We develop a discontinuous Galerkin finite element discretization of the beam governing equations, incorporating discontinuities in the position and tangent degrees of freedom at the inter-element boundaries of the finite elements. Before fracture initiation, we enforce compatibility of nodal positions and tangents weakly, via the exchange of variationally-consistent forces and moments at the interfaces between adjacent elements. At the onset of fracture, these forces and moments transition to cohesive laws modeling interface failure. We conduct a series of numerical tests to verify our computational framework against a set of benchmarks and we demonstrate its ability to capture the tensile and bending fracture modes in beams exhibiting large deformations. Finally, we present the validation of our framework against fracture experiments of dry spaghetti rods subjected to sudden relaxation of curvature.

Natural porous materials have exceptional properties—for example, light weight, mechanical resilience, and multi-functionality. Efforts to imitate their properties in engineered structures have limited success. This, in part, is caused by the complexity of multi-phase materials composites and by the lack of quantified understanding of each component's role in overall hierarchy. This challenge is twofold: 1) computational. because non-periodicity and defects render constructing design guidelines between geometries and mechanical properties complex and expensive and 2) experimental. because the fabrication and characterization of complex, often hierarchical and non-periodic 3D architectures is non-trivial.

Although architected materials based on truss networks have been shown to possess advantageous or extreme mechanical properties, those can be highly affected by tolerances and uncertainties in the manufacturing process, which are usually neglected during the design phase. Deterministic computational tools typically design structures with the assumption of perfect, defect-free architectures, while experiments have confirmed the inevitable presence of imperfections and their possibly detrimental impact on the effective properties. Information about the nature and expected magnitude of geometric defects that emerge from the additive manufacturing processes would allow for new designs that aim to mitigate (or at least account for) the effects of defects and to reduce the uncertainty in the effective properties. To this end, we here investigate the effects of four most commonly found types of geometric imperfections in trusses, applied to eleven representative truss topologies in two and three dimensions. Through our study, we (i) quantify the impact of imperfections on the effective stiffness through computational homogenization, (ii) examine the sensitivity of the various truss topologies with respect to those imperfections, (iii) demonstrate the applicability of the model through experiments on 3D-printed trusses, and (iv) present a machine learning framework to predict the presence of defects in a given truss architecture based merely on its mechanical response.

We extend EUCLID, a computational strategy for automated material model discovery and identification, to linear viscoelasticity. For this case, we perform a priori model selection by adopting a generalized Maxwell model expressed by a Prony series, and deploy EUCLID for identification. The methodology is based on four ingredients: i. full-field displacement and net force data; ii. a very wide material model library — in our case, a very large number of terms in the Prony series; iii. the linear momentum balance constraint; iv. the sparsity constraint. The devised strategy comprises two stages. Stage 1 relies on sparse regression; it enforces momentum balance on the data and exploits sparsity-promoting regularization to drastically reduce the number of terms in the Prony series and identify the material parameters. Stage 2 relies on k-means clustering; starting from the reduced set of terms from stage 1, it further reduces their number by grouping together Maxwell elements with very close relaxation times and summing the corresponding moduli. Automated procedures are proposed for the choice of the regularization parameter in stage 1 and of the number of clusters in stage 2. The overall strategy is demonstrated on artificial numerical data, both without and with the addition of noise, and shown to efficiently and accurately identify a linear viscoelastic model with five relaxation times across four orders of magnitude, out of a library with several hundreds of terms spanning relaxation times across seven orders of magnitude.

When the elastic properties of structured materials become direction-dependent, the number of their descriptors increases. For example, in two-dimensions, the anisotropic behavior of materials is described by up to 6 independent elastic stiffness parameters, as opposed to only 2 needed for isotropic materials. Such high number of parameters expands the design space of structured materials and leads to unusual phenomena, such as materials that can shear under uniaxial compression. However, an increased number of properties descriptors and the coupling between shear and normal deformations render the experimental evaluation of material properties more challenging. In this paper, we propose a methodology based on the virtual fields method to identify six separate stiffness tensor parameters of two-dimensional anisotropic structured materials using just one tension test, thus eliminating the need for multiple experiments, as it is typical in traditional methods. The approach requires no stress data and uses full-field displacement data and global force data. We show the accuracy of our method using synthetic data generated from finite element simulations as well as experimental data from additively manufactured specimens.

We extend the scope of our recently developed approach for unsupervised automated discovery of material laws (denoted as EUCLID) to the general case of a material belonging to an unknown class of constitutive behavior. To this end, we leverage the theory of generalized standard materials, which encompasses a plethora of important constitutive classes including elasticity, viscosity, plasticity and arbitrary combinations thereof. We show that, based only on full-field kinematic measurements and net reaction forces, EUCLID is able to automatically discover the two scalar thermodynamic potentials, namely, the Helmholtz free energy and the dissipation potential, which completely define the behavior of generalized standard materials. The a priori enforced constraint of convexity on these potentials guarantees by construction stability and thermodynamic consistency of the discovered model; balance of linear momentum acts as a fundamental constraint to replace the availability of stress–strain labeled pairs; sparsity promoting regularization enables the automatic selection of a small subset from a possibly large number of candidate model features and thus leads to a parsimonious, i.e., simple and interpretable, model. Importantly, since model features go hand in hand with the correspondingly active internal variables, sparse regression automatically induces a parsimonious selection of the few internal variables needed for an accurate but simple description of the material behavior. A fully automatic procedure leads to the selection of the hyperparameter controlling the weight of the sparsity promoting regularization term, in order to strike a user-defined balance between model accuracy and simplicity. By testing the method on synthetic data including artificial noise, we demonstrate that EUCLID is able to automatically discover the true hidden material model from a large catalogue of constitutive classes, including elasticity, viscoelasticity, elastoplasticity, viscoplasticity, isotropic and kinematic hardening.

The rise of machine learning has fueled the discovery of new materials and, especially, metamaterials—truss lattices being their most prominent class. While their tailorable properties have been explored extensively, the design of truss-based metamaterials has remained highly limited and often heuristic, due to the vast, discrete design space and the lack of a comprehensive parameterization. We here present a graph-based deep learning generative framework, which combines a variational autoencoder and a property predictor, to construct a reduced, continuous latent representation covering an enormous range of trusses. This unified latent space allows for the fast generation of new designs through simple operations (e.g., traversing the latent space or interpolating between structures). We further demonstrate an optimization framework for the inverse design of trusses with customized mechanical properties in both the linear and nonlinear regimes, including designs exhibiting exceptionally stiff, auxetic, pentamode-like, and tailored nonlinear behaviors. This generative model can predict manufacturable (and counter-intuitive) designs with extreme target properties beyond the training domain.

The numerical simulation of additive manufacturing techniques promises the acceleration of costly experimental procedures to identify suitable process parameters. We recently proposed Floating Isogeometric Analysis (FLIGA), a new computational solid mechanics approach, which is mesh distortion-free in one characteristic spatial direction. FLIGA emanates from Isogeometric Analysis and its key novel aspect is the concept of deformation-dependent “floating” of individual B-spline basis functions along one parametric axis of the mesh. Our previous work showed that FLIGA not only overcomes the problem of mesh distortion associated to this direction, but is also ideally compatible with material point integration and enjoys a stability similar to that of conventional Lagrangian mesh-based methods. These features make the method applicable to the simulation of large deformation problems with history-dependent constitutive behavior, such as additive manufacturing based on polymer extrusion. In this work, we enhance the first version of FLIGA by (i) a novel quadrature scheme which further improves the robustness against mesh distortion, (ii) a procedure to automatically regulate floating of the basis functions (as opposed to the manual procedure of the first version), and (iii) an adaptive refinement strategy. We demonstrate the performance of enhanced FLIGA on relevant numerical examples including a selection of viscoelastic extrusion problems.

We propose an automated computational algorithm for simultaneous model selection and parameter identification for the hyperelastic mechanical characterization of biological tissue and validate it on experimental data stemming from human brain tissue specimens. Following the motive of the recently proposed computational framework EUCLID (Efficient Unsupervised Constitutive Law Identification and Discovery) and in contrast to conventional parameter calibration methods, we construct an extensive set of candidate hyperelastic models, i.e., a model library including popular models known from the literature, and develop a computational strategy for automatically selecting a model from the library that conforms to the available experimental data while being represented as an interpretable symbolic mathematical expression. This computational strategy comprises sparse regression, i.e., a regression problem that is regularized by a sparsity promoting penalty term that filters out irrelevant models from the model library, and a clustering method for grouping together highly correlated and thus redundant features in the model library. The model selection procedure is driven by data stemming from mechanical tests under different deformation modes, i.e., uniaxial compression/tension and simple torsion. The data is acquired through conventional mechanical tests that deliver labeled one-dimensional data pairs, and thus the method can be interpreted as a supervised counterpart to the originally proposed EUCLID that is informed by full-field displacement data and global reaction forces. The proposed method is verified on synthetical data with artificial noise. In addition, we present for the first time an experimental investigation of the EUCLID framework by validating the proposed method on experimental data acquired through mechanical tests of human brain specimens, proving that the method is capable of discovering hyperelastic models that exhibit both high fitting accuracy to the data as well as concise and thus interpretable mathematical representations.

We propose Neural Cellular Automata (NCA) to simulate the microstructure development during the solidification process in metals. Based on convolutional neural networks, NCA can learn essential solidification features, such as preferred growth direction and competitive grain growth, and are up to six orders of magnitude faster than the conventional Cellular Automata (CA). Notably, NCA deliver reliable predictions also outside their training range, e.g. for larger domains, longer solidification duration, and different temperature fields and nucleation settings, which indicates that they learn the physics of the solidification process. While in this study we employ data produced by CA for training, NCA can be trained based on any microstructural simulation data, e.g. from phase-field models.

Inspired by crystallography, the periodic assembly of trusses into architected materials has enjoyed popularity for more than a decade and produced countless cellular structures with beneficial mechanical properties. Despite the successful and steady enrichment of the truss design space, the inverse design has remained a challenge: While predicting effective truss properties is now commonplace, efficiently identifying architectures that have homogeneous or spatially varying target properties has remained a roadblock to applications from lightweight structures to biomimetic implants. To overcome this gap, we propose a deep-learning framework, which combines neural networks with enforced physical constraints, to predict truss architectures with fully tailored anisotropic stiffness. Trained on millions of unit cells, it covers an enormous design space of topologically distinct truss lattices and accurately identifies architectures matching previously unseen stiffness responses. We demonstrate the application to patient-specific bone implants matching clinical stiffness data, and we discuss the extension to spatially graded cellular structures with locally optimal properties.

We propose an approach for data-driven automated discovery of material laws, which we call EUCLID (Efficient Unsupervised Constitutive Law Identification and Discovery), and we apply it here to the discovery of plasticity models, including arbitrarily shaped yield surfaces and isotropic and/or kinematic hardening laws. The approach is unsupervised, i.e., it requires no stress data but only full-field displacement and global force data; it delivers interpretable models, i.e., models that are embodied by parsimonious mathematical expressions discovered through sparse regression of a potentially large catalog of candidate functions; it is one-shot, i.e., discovery only needs one experiment. The material model library is constructed by expanding the yield function with a Fourier series, whereas isotropic and kinematic hardening is introduced by assuming a yield function dependency on internal history variables that evolve with the plastic deformation. For selecting the most relevant Fourier modes and identifying the hardening behavior, EUCLID employs physics knowledge, i.e., the optimization problem that governs the discovery enforces the equilibrium constraints in the bulk and at the loaded boundary of the domain. Sparsity promoting regularization is deployed to generate a set of solutions out of which a solution with low cost and high parsimony is automatically selected. Through virtual experiments, we demonstrate the ability of EUCLID to accurately discover several plastic yield surfaces and hardening mechanisms of different complexity.

Deciding whether a given function is quasiconvex is generally a difficult task. Here, we discuss a number of numerical approaches that can be used in the search for a counterexample to the quasiconvexity of a given function W. We will demonstrate these methods using the planar isotropic rank-one convex function Wmagic+(F)=λmaxλmin-logλmaxλmin+logdetF=λmaxλmin+2logλmin,where λ_max≥ λ_min are the singular values of F, as our main example. In a previous contribution, we have shown that quasiconvexity of this function would imply quasiconvexity for all rank-one convex isotropic planar energies W: GL ⁺(2) → R with an additive volumetric-isochoric split of the form W(F)=Wiso(F)+Wvol(detF)=W~iso(FdetF)+Wvol(detF)with a concave volumetric part. This example is therefore of particular interest with regard to Morrey’s open question whether or not rank-one convexity implies quasiconvexity in the planar case.

We propose Floating Isogeometric Analysis (FLIGA), which extends IGA to extreme deformation analysis. The method is based on a novel tensor-product construction of B-Splines for the update of the basis functions in one direction of the parametric space. With basis functions “floating” deformation-dependently in this direction, mesh distortion is overcome for problems in which extreme deformations occur predominantly along the associated (possibly curved) physical axis. In doing so, we preserve the numerical advantages of splines over many meshless basis functions, while avoiding remeshing. We employ material point integration for numerical quadrature, thus attributing a Lagrangian character to our technique. The paper introduces the method and reviews the fundamental properties of the FLIGA basis functions, including a numerical patch test. The performance of FLIGA is then numerically investigated on the benchmark of Newtonian and viscoelastic Taylor–Couette flow. Finally, we simulate a viscoelastic extrusion-based additive manufacturing process, which served as the original motivation for the new approach.

Commercial trucks are not always transporting goods at full capacity, which means that the box-shape trailer is partially occupied or even completely empty on occasions. In this work, we explore foldable trailer design to improve truck efficiency and sustainability. To achieve the folding feature we explore active compliant hinges in origami-inspired design. Active origami engineering relies on two-dimensional smart hinges able to interact in a three-dimensional design without external forces. The truck trailer is envisioned to be able to fold itself into an aerodynamic wedge shape when the trailer is (partially) empty. This design can be made lighter and more environmentally friendly than the original trailer design and the use of such a foldable trailer can reduce fuel consumption. Smart material layered hinges made from dielectric elastomers actuate the plastic faces of the construction to achieve the folding and deploying of the adaptable trailer design. Initial studies of geometry, materials, and actuation power as well as the potential for energy savings are presented. The drag coefficient is reduced by 33.77% when folded into an aerodynamic shape which leads to an annual decrease in fuel consumption of 6.32% for the average truck that drives around empty 20% of the time and 15.8% for one way transport trucks that drive around empty 50% of the time.