اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدData Driven Modeling of Interfacial Traction Separation Relations using a Thermodynamically Consistent Neural Network
140
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
For multilayer structures, interfacial failure is one of the most important elements related to device reliability. For cohesive zone modelling, traction-separation relations represent the adhesive interactions across interfaces. However, existing theoretical models do not currently capture traction-separation relations that have been extracted using direct methods, particularly under mixed-mode conditions. Given the complexity of the problem, models derived from the neural network approach are attractive. Although they can be trained to fit data along the loading paths taken in a particular set of mixed-mode fracture experiments, they may fail to obey physical laws for paths not covered by the training data sets. In this paper, a thermodynamically consistent neural network (TCNN) approach is established to model the constitutive behavior of interfaces when faced with sparse training data sets. Accordingly, three conditions are examined and implemented here: (i) thermodynamic consistency, (ii) maximum energy dissipation path control and (iii) J-integral conservation. These conditions are treated as constraints and are implemented as such in the loss function. The feasibility of this approach is demonstrated by comparing the modeling results with a range of physical constraints. Moreover, a Bayesian optimization algorithm is then adopted to optimize the weight factors associated with each of the constraints in order to overcome convergence issues that can arise when multiple constraints are present. The resultant numerical implementation of the ideas presented here produced well-behaved, mixed-mode traction separation surfaces that maintained the fidelity of the experimental data that was provided as input. The proposed approach heralds a new autonomous, point-to-point constitutive modeling concept for interface mechanics.
قيم البحث
اقرأ أيضاً
For multilayer materials in thin substrate systems, interfacial failure is one of the most challenges. The traction-separation relations (TSR) quantitatively describe the mechanical behavior of a material interface undergoing openings, which is criti
cal to understand and predict interfacial failures under complex loadings. However, existing theoretical models have limitations on enough complexity and flexibility to well learn the real-world TSR from experimental observations. A neural network can fit well along with the loading paths but often fails to obey the laws of physics, due to a lack of experimental data and understanding of the hidden physical mechanism. In this paper, we propose a thermodynamic consistent neural network (TCNN) approach to build a data-driven model of the TSR with sparse experimental data. The TCNN leverages recent advances in physics-informed neural networks (PINN) that encode prior physical information into the loss function and efficiently train the neural networks using automatic differentiation. We investigate three thermodynamic consistent principles, i.e., positive energy dissipation, steepest energy dissipation gradient, and energy conservative loading path. All of them are mathematically formulated and embedded into a neural network model with a novel defined loss function. A real-world experiment demonstrates the superior performance of TCNN, and we find that TCNN provides an accurate prediction of the whole TSR surface and significantly reduces the violated prediction against the laws of physics.
Modeling a high-dimensional Hamiltonian system in reduced dimensions with respect to coarse-grained (CG) variables can greatly reduce computational cost and enable efficient bottom-up prediction of main features of the system for many applications. H
owever, it usually experiences significantly altered dynamics due to loss of degrees of freedom upon coarse-graining. To establish CG models that can faithfully preserve dynamics, previous efforts mainly focused on equilibrium systems. In contrast, various soft matter systems are known out of equilibrium. Therefore, the present work concerns non-equilibrium systems and enables accurate and efficient CG modeling that preserves non-equilibrium dynamics and is generally applicable to any non-equilibrium process and any observable of interest. To this end, the dynamic equation of a CG variable is built in the form of the non-stationary generalized Langevin equation (nsGLE) to account for the dependence of non-equilibrium processes on the initial conditions, where the two-time memory kernel is determined from the data of the two-time auto-correlation function of the non-equilibrium trajectory-averaged observable of interest. By embedding the non-stationary non-Markovian process in an extended stochastic framework, an explicit form of the non-stationary random noise in the nsGLE is introduced, and the cost is significantly reduced for solving the nsGLE to predict the non-equilibrium dynamics of the CG variable. To prove and exploit the equivalence of the nsGLE and extended dynamics, the memory kernel is parameterized in a two-time exponential expansion. A data-driven hybrid optimization process is proposed for the parameterization, a non-convex and high-dimensional optimization problem.
We propose a Molecular Hypergraph Convolutional Network (MolHGCN) that predicts the molecular properties of a molecule using the atom and functional group information as inputs. Molecules can contain many types of functional groups, which will affect
the properties the molecules. For example, the toxicity of a molecule is associated with toxicophores, such as nitroaromatic groups and thiourea. Conventional graph-based methods that consider the pair-wise interactions between nodes are inefficient in expressing the complex relationship between multiple nodes in a graph flexibly, and applying multi-hops may result in oversmoothing and overfitting problems. Hence, we propose MolHGCN to capture the substructural difference between molecules using the atom and functional group information. MolHGCN constructs a hypergraph representation of a molecule using functional group information from the input SMILES strings, extracts hidden representation using a two-stage message passing process (atom and functional group message passing), and predicts the properties of the molecules using the extracted hidden representation. We evaluate the performance of our model using Tox21, ClinTox, SIDER, BBBP, BACE, ESOL, FreeSolv and Lipophilicity datasets. We show that our model is able to outperform other baseline methods for most of the datasets. We particularly show that incorporating functional group information along with atom information results in better separability in the latent space, thus increasing the prediction accuracy of the molecule property prediction.
Determining process-structure-property linkages is one of the key objectives in material science, and uncertainty quantification plays a critical role in understanding both process-structure and structure-property linkages. In this work, we seek to l
earn a distribution of microstructure parameters that are consistent in the sense that the forward propagation of this distribution through a crystal plasticity finite element model (CPFEM) matches a target distribution on materials properties. This stochastic inversion formulation infers a distribution of acceptable/consistent microstructures, as opposed to a deterministic solution, which expands the range of feasible designs in a probabilistic manner. To solve this stochastic inverse problem, we employ a recently developed uncertainty quantification (UQ) framework based on push-forward probability measures, which combines techniques from measure theory and Bayes rule to define a unique and numerically stable solution. This approach requires making an initial prediction using an initial guess for the distribution on model inputs and solving a stochastic forward problem. To reduce the computational burden in solving both stochastic forward and stochastic inverse problems, we combine this approach with a machine learning (ML) Bayesian regression model based on Gaussian processes and demonstrate the proposed methodology on two representative case studies in structure-property linkages.
We present a new data-driven paradigm for variational brittle fracture mechanics. The fracture-related material modeling assumptions are removed and the governing equations stemming from variational principles are combined with a set of discrete data
points, leading to a model-free data-driven method of solution. The solution at a given load step is identified as the point within the data set that best satisfies either the Kuhn-Tucker conditions stemming from the variational fracture problem or global minimization of a suitable energy functional, leading to data-driven counterparts of both the local and the global minimization approaches of variational fracture mechanics. Both formulations are tested on different test configurations with and without noise and for Griffith and R-curve type fracture behavior.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
