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Timon Rabczuk

Timon Rabczuk contributes to research discovery and scholarly infrastructure.

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Published work

20 published item(s)

preprint2026arXiv

Replay-Based Continual Learning for Physics-Informed Neural Operators

Neural operators generally demonstrate strong predictive performance on in-distribution (ID) problems. However, a critical limitation of existing methods is their significant performance degradation when encountering out-of-distribution (OOD) data. To address this issue, this work introduces continual learning into physics-informed neural operators, with particular emphasis on neural operators built upon the Transolver architecture, and proposes a simple yet effective replay-based continual learning strategy. The proposed method is fully physics-informed and does not require labeled data, relying solely on input fields together with physical constraints for training. When new OOD data become available, a small number of past data are incorporated through a distillation-based constraint to preserve previously acquired knowledge and alleviate catastrophic forgetting. Meanwhile, a transfer learning LoRA is employed to enable rapid adaptation to the new data. The proposed framework is systematically validated on three representative physical problems, including the Darcy flow problem in fluid mechanics, a two-dimensional hyperelastic brain tumor problem in biomechanics, and a three-dimensional linear elastic Triply Periodic Minimal Surfaces problem in solid mechanics. The results demonstrate that the proposed method effectively mitigates catastrophic forgetting on previously learned data while maintaining fast adaptability to new data. Compared with conventional joint training strategies, the proposed method significantly improves training efficiency while reducing additional memory usage and computational cost.

preprint2025arXiv

A coupled finite element-virtual element method for thermomechanical analysis of electronic packaging structures

This study presents a finite element and virtual element (FE-VE) coupled method for thermomechanical analysis in electronic packaging structures. The approach partitions computational domains strategically, employing FEM for regular geometries to maximize computational efficiency and VEM for complex shapes to enhance geometric flexibility. Interface compatibility is maintained through coincident nodal correspondence, ensuring solution continuity across domain boundaries while reducing meshing complexity and computational overhead. Validation through electronic packaging applications demonstrates reasonable agreement with reference solutions and acceptable convergence characteristics across varying mesh densities. The method effectively captures thermal distributions and stress concentrations in multi-material systems, establishing a practical computational framework for electronic packaging analysis involving complex geometries. Source codes are available at https://github.com/yanpeng-gong/FeVeCoupled-ElectronicPackaging.

preprint2023arXiv

CAD-compatible structural shape optimization with a movable Bézier tetrahedral mesh

This paper presents the development of a complete CAD-compatible framework for structural shape optimization in 3D. The boundaries of the domain are described using NURBS while the interior is discretized with Bézier tetrahedra. The tetrahedral mesh is obtained from the mesh generator software Gmsh. A methodology to reconstruct the NURBS surfaces from the triangular faces of the boundary mesh is presented. The description of the boundary is used for the computation of the analytical sensitivities with respect to the control points employed in surface design. Further, the mesh is updated at each iteration of the structural optimization process by a pseudo-elastic moving mesh method. In this procedure, the existing mesh is deformed to match the updated surface and therefore reduces the need for remeshing. Numerical examples are presented to test the performance of the proposed method. The use of the movable mesh technique results in a considerable decrease in the computational effort for the numerical examples.

preprint2022arXiv

Analysis of three dimensional potential problems in non-homogeneous media with physics-informed deep collocation method using material transfer learning and sensitivity analysis

In this work, we present a deep collocation method for three dimensional potential problems in nonhomogeneous media. This approach utilizes a physics informed neural network with material transfer learning reducing the solution of the nonhomogeneous partial differential equations to an optimization problem. We tested different cofigurations of the physics informed neural network including smooth activation functions, sampling methods for collocation points generation and combined optimizers. A material transfer learning technique is utilised for nonhomogeneous media with different material gradations and parameters, which enhance the generality and robustness of the proposed method. In order to identify the most influential parameters of the network configuration, we carried out a global sensitivity analysis. Finally, we provide a convergence proof of our DCM. The approach is validated through several benchmark problems, also testing different material variations.

preprint2022arXiv

Exploration of mechanical, thermal conductivity and electromechanical properties of graphene nanoribbon springs

Recent experimental advances [Liu \textit{et al., npj 2D Materials and Applications}, 2019, \textbf{3}, 23] propose the design of graphene nanoribbon spring (GNRS) to substantially enhance the stretchability of pristine graphene. GNRS is a periodic undulating graphene nanoribbon, where undulations are of sinus or half-circles or horseshoe shapes. Besides those, GNRS geometry depends on design parameters, like pitch's length and amplitude, thickness and joining angle. Because of the fact that parametric influence on the resulting physical properties are expensive and complicated to be examined experimentally, we explore the mechanical, thermal and electromechanical properties of GNRS using molecular dynamics simulations. Our results demonstrate that horseshoe shape design of GNRS (GNRH) can distinctly outperform the graphene kirigami design concerning the stretchability. The thermal conductivity of GNRS were also examined by developing a multiscale modeling, which suggests that the thermal transport along these nanostructures can be effectively tuned. We found that however, the tensile stretching of GNRS and GNRH does not yield any piezoelectric polarization. The bending induced hybridization change results in a flexoelectric polarization, where the corresponding flexoelectric coefficient is $25\%$ higher than graphene. Our results provide a comprehensive vision to the critical physical properties of GNRS and may help to employ the outstanding physics of the graphene to design novel stretchable nanodevices.

preprint2022arXiv

Mechanical, optical, and thermoelectric properties of semiconducting ZnIn2X4 (X= S, Se, Te) monolayers

Mechanical stability of the ZnIn2X4 monolayers. The ZnIn2S4 and ZnIn2Se4 are semiconductors with direct band gaps of 3.94 and 2.77 eV, respectively whereas the ZnIn2Te4 shows an indirect band gap of 1.84 eV at the G0W0 level. The optical properties achieved from the solution of the Bethe-Salpeter equation predict the exciton binding energy of the ZnIn2S4, ZnIn2Se4, and ZnIn2Te4 monolayers to be 0.51, 0.41, and 0.34 eV, respectively, suggesting the high stability of the excitonic states against thermal dissociation. Using the iterative solutions of the Boltzmann transport equation accelerated by machine learning interatomic potentials, the room-temperature lattice thermal conductivity of the ZnIn2S4, ZnIn2Se4, and ZnIn2Te4 monolayers is predicted to be remarkably low as 5.8, 2.0, and 0.4 W/mK, respectively. Due to the low lattice thermal conductivity, high thermopower, and large figure of merit, we propose the ZnIn2Se4 and ZnIn2Te4 monolayers as promising candidates for thermoelectric energy conversion systems. This study provides an extensive vision concerning the intrinsic physical properties of the ZnIn2X4 nanosheets and highlights their characteristics for energy conversion and optoelectronics applications.

preprint2022arXiv

Variational energy based XPINNs for phase field analysis in brittle fracture

Modeling fracture is computationally expensive even in computational simulations of two-dimensional problems. Hence, scaling up the available approaches to be directly applied to large components or systems crucial for real applications become challenging. In this work. we propose domain decomposition framework for the variational physics-informed neural networks to accurately approximate the crack path defined using the phase field approach. We show that coupling domain decomposition and adaptive refinement schemes permits to focus the numerical effort where it is most needed: around the zones where crack propagates. No a priori knowledge of the damage pattern is required. The ability to use numerous deep or shallow neural networks in the smaller subdomains gives the proposed method the ability to be parallelized. Additionally, the framework is integrated with adaptive non-linear activation functions which enhance the learning ability of the networks, and results in faster convergence. The efficiency of the proposed approach is demonstrated numerically with three examples relevant to engineering fracture mechanics. Upon the acceptance of the manuscript, all the codes associated with the manuscript will be made available on Github.

preprint2021arXiv

A robust monolithic solver for phase-field fracture integrated with fracture energy based arc-length method and under-relaxation

The phase-field fracture free-energy functional is non-convex with respect to the displacement and the phase field. This results in a poor performance of the conventional monolithic solvers like the Newton-Raphson method. In order to circumvent this issue, researchers opt for the alternate minimization (staggered) solvers. Staggered solvers are robust for the phase-field based fracture simulations as the displacement and the phase-field sub-problems are convex in nature. Nevertheless, the staggered solver requires very large number of iterations (of the order of thousands) to converge. In this work, a robust monolithic solver is presented for the phase-field fracture problem. The solver adopts a fracture energy-based arc-length method and an adaptive under-relaxation scheme. The arc-length method enables the simulation to overcome critical points (snap-back, snap-through instabilities) during the loading of a specimen. The use of an under-relaxation scheme stabilizes the solver by preventing the divergence due to an ill-behaving stiffness matrix. The efficiency of the proposed solver is further amplified with an adaptive mesh refinement scheme based on PHT-splines within the framework of isogeometric analysis. The numerical examples presented in the manuscript demonstrates the efficacy of the solver. All the codes and data-sets accompanying this work will be made available on GitHub (https://github.com/rbharali/IGAFrac).

preprint2020arXiv

Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution

Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal conductivity is associated with diverse sources of uncertainty. As a viable alternative to experiment, the combination of density functional theory (DFT) simulations and the solution of Boltzmann transport equation is currently considered as the most trusted approach to examine thermal conductivity. The main bottleneck of the aforementioned method is to acquire the anharmonic interatomic force constants using the computationally demanding DFT calculations. In this work we propose a substantially accelerated approach for the evaluation of anharmonic interatomic force constants via employing machine-learning interatomic potentials (MLIPs) trained over short ab-initio molecular dynamics trajectories. The remarkable accuracy of the proposed accelerated method is confirmed by comparing the estimated thermal conductivities of several bulk and two-dimensional materials with those computed by the full-DFT approach. The MLIP-based method proposed in this study can be employed as a standard tool, which would substantially accelerate and facilitate the estimation of lattice thermal conductivity in comparison with the commonly used full-DFT solution.

preprint2020arXiv

As2S3, As2Se3 and As2Te3 nanosheets: Superstretchable semiconductors with anisotropic carrier mobilities and optical properties

In this work, density functional theory calculations were carried out to explore the mechanical response, dynamical/thermal stability, electronic/optical properties and photocatalytic features of monoclinic As2X3 (X=S, Se and Te) nanosheets. Acquired phonon dispersions and ab-initio molecular dynamics results confirm the stability of studied nanomembranes. Observation of relatively weak interlayer interactions suggests that the exfoliation techniques can be potentially employed to fabricate nanomembranes from their bulk counterparts. The studied nanosheets were found to show highly anisotropic mechanical properties. Notably, new As2Te3 2D lattice predicted by this study is found to exhibit unique superstretchability, which outperforms other 2D materials. In addition, our results on the basis of HSE06 functional reveal the indirect semiconducting electronic nature for the monolayer to few-layer and bulk structures of As2X3, in which a moderate decreasing trend in the band-gap by increasing the thickness can be established. The studied nanomaterials were found to show remarkably high and anisotropic carrier mobilities. Moreover, optical results show that these nanosheets can absorb the visible light. In particular, the valence and conduction band edge positions, high carrier mobilities and optical responses of As2Se3 nanosheets were found to be highly desirable for the solar water splitting. The comprehensive vision provided by this study not only confirm the stability and highly attractive electronic and optical characteristics of As2S3, As2Se3 and As2Te3 nanosheets, but also offer new possibilities to design superstretchable nanodevices.

preprint2020arXiv

Deep Autoencoder based Energy Method for the Bending, Vibration, and Buckling Analysis of Kirchhoff Plates

In this paper, we present a deep autoencoder based energy method (DAEM) for the bending, vibration and buckling analysis of Kirchhoff plates. The DAEM exploits the higher order continuity of the DAEM and integrates a deep autoencoder and the minimum total potential principle in one framework yielding an unsupervised feature learning method. The DAEM is a specific type of feedforward deep neural network (DNN) and can also serve as function approximator. With robust feature extraction capacity, the DAEM can more efficiently identify patterns behind the whole energy system, such as the field variables, natural frequency and critical buckling load factor studied in this paper. The objective function is to minimize the total potential energy. The DAEM performs unsupervised learning based on random generated points inside the physical domain so that the total potential energy is minimized at all points. For vibration and buckling analysis, the loss function is constructed based on Rayleigh's principle and the fundamental frequency and the critical buckling load is extracted. A scaled hyperbolic tangent activation function for the underlying mechanical model is presented which meets the continuity requirement and alleviates the gradient vanishing/explosive problems under bending analysis. The DAEM can be easily implemented and we employed the Pytorch library and the LBFGS optimizer. A comprehensive study of the DAEM configuration is performed for several numerical examples with various geometries, load conditions, and boundary conditions.

preprint2020arXiv

Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles

Chemical vapor deposition has been most recently employed to fabricate centimeter-scale high-quality single-layer MoSi2N4 (Science; 2020;369; 670). Motivated by this exciting experimental advance, herein we conduct extensive first-principles based simulations to explore the stability, mechanical properties, lattice thermal conductivity, piezoelectric and flexoelectric response, and photocatalytic and electronic features of MA2Z4 (M = Cr, Mo, W; A = Si, Ge; Z = N, P) monolayers. The considered nanosheets are found to exhibit dynamical stability and remarkably high mechanical properties. Moreover, they show diverse electronic properties from antiferromagnetic metal to half metal and to semiconductors with band gaps ranging from 0.31 to 2.57 eV. Among the studied nanosheets, the MoSi2N4 and WSi2N4 monolayers yield appropriate band edge positions, high electron and hole mobilities, and strong visible light absorption, highly promising for applications in optoelectronics and photocatalytic water splitting. The MoSi2N4 and WSi2N4 monolayers are also predicted to show outstandingly high lattice thermal conductivity of 440 and 500 W/mK, respectively. For the first time we show that machine learning interatomic potentials trained over small supercells can be employed to examine the flexoelectric and piezoelectric properties of complex structures. As the most exciting finding, WSi2N4, CrSi2N4 and MoSi2N4 are found to exhibit the highest piezoelectric coefficients, outperforming all other-known 2D materials. Our results highlight that MA2Z4 nanosheets not only undoubtedly outperform the transition metal dichalcogenides family but also can compete with graphene for applications in nanoelectronics, optoelectronic, energy storage/conversion and thermal management systems.

preprint2020arXiv

Exploring Phononic Properties of Two-Dimensional Materials using Machine Learning Interatomic Potentials

Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for low-symmetry and nanoporous structures the computational cost quickly becomes very demanding. Moreover, the computational setups may yield nonphysical imaginary frequencies in the phonon dispersion curves, impeding the assessment of phononic properties and the dynamical stability of the considered system. Here, we compute phonon dispersion relations and examine the dynamical stability of a large ensemble of novel materials and compositions. We propose a fast and convenient alternative to DFT simulations which derived from machine-learning interatomic potentials passively trained over computationally efficient ab-initio molecular dynamics trajectories. Our results for diverse two-dimensional (2D) nanomaterials confirm that the proposed computational strategy can reproduce fundamental thermal properties in close agreement with those obtained via the DFT approach. The presented method offers a stable, efficient, and convenient solution for the examination of dynamical stability and exploring the phononic properties of low-symmetry and porous 2D materials.

preprint2020arXiv

High correlated variables creator machine: Prediction of the compressive strength of concrete

In this paper, we introduce a novel hybrid model for predicting the compressive strength of concrete using ultrasonic pulse velocity (UPV) and rebound number (RN). First, 516 data from 8 studies of UPV and rebound hammer (RH) tests was collected. Then, high correlated variables creator machine (HVCM) is used to create the new variables that have a better correlation with the output and improve the prediction models. Three single models, including a step-by-step regression (SBSR), gene expression programming (GEP) and an adaptive neuro-fuzzy inference system (ANFIS) as well as three hybrid models, i.e. HCVCM-SBSR, HCVCM-GEP and HCVCM-ANFIS, were employed to predict the compressive strength of concrete. The statistical parameters and error terms such as coefficient of determination, root mean square error (RMSE), normalized mean square error (NMSE), fractional bias, the maximum positive and negative errors, and mean absolute percentage error (MAPE), were computed to evaluate and compare the models. The results show that HCVCM-ANFIS can predict the compressive strength of concrete better than all other models. HCVCM improves the accuracy of ANFIS by 5% in the coefficient of determination, 10% in RMSE, 3% in NMSE, 20% in MAPE, and 7% in the maximum negative error.

preprint2020arXiv

Laser Exfoliation of Graphene from Graphite

Synthesis of graphene with reduced use of chemical reagents is essential for manufacturing scale-up and to control its structure and properties. In this paper, we report on a novel chemical-free mechanism of graphene exfoliation from graphite using laser impulse. Our experimental setup consists of a graphite slab irradiated with an Nd:YAG laser of wavelength 532 nm and 10 ns pulse width. The results show the formation of graphene layers with conformational morphology from electron microscopy and Raman spectra. Based on the experimental results, we develop a simulation set up within the framework of the molecular dynamics that supplies the laser-induced electromagnetic energies to atoms in the graphite slab. We investigate the influence of different laser fluence on the exfoliation process of graphene. The variations in inter-layer interaction energy and inter-layer distance are the confirmative measures for the possible graphene layer formation. The simulation results confirm the exfoliation of a single layer graphene sheet for the laser power ranging from 100x10^(-14) to 2000x10^(-14) J/nm2. With an increase of laser fluence from 2000x10^(-14) to 4000x10^(-14) J/nm2, there is an increase in the graphene yield via the layer-after-layer exfoliation. The bridging bond dynamics between the successive graphene layers govern the possibility of second-layer exfoliation. The experimental and simulation observations are useful and promising for producing chemical-free graphene on a large scale for industrial and commercial applications.

preprint2020arXiv

Machine-Learning Interatomic Potentials Enable First-Principles Multiscale Modeling of Lattice Thermal Conductivity in Graphene/Borophene Heterostructures

One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT) provide the best possible accuracy on electronic properties but they are limited to systems up to a few hundreds, or at most thousands of atoms. On the other hand, classical molecular dynamics (CMD) simulations and finite element method (FEM) are extensively employed to study larger and more realistic systems, but conversely depend on empirical information. Here, we show that machine-learning interatomic potentials (MLIPs) trained over short ab-initio molecular dynamics trajectories enable first-principles multiscale modeling, in which DFT simulations can be hierarchically bridged to efficiently simulate macroscopic structures. As a case study, we analyze the lattice thermal conductivity of coplanar graphene/borophene heterostructures, recently synthesized experimentally (Sci. Adv. 2019; 5: eaax6444), for which no viable classical modeling alternative is presently available. Our MLIP-based approach can efficiently predict the lattice thermal conductivity of graphene and borophene pristine phases, the thermal conductance of complex graphene/borophene interfaces and subsequently enable the study of effective thermal transport along the heterostructures at continuum level. This work highlights that MLIPs can be effectively and conveniently employed to enable first-principles multiscale modeling via hierarchical employment of DFT/CMD/FEM simulations, thus expanding the capability for computational design of novel nanostructures.

preprint2020arXiv

Nanoporous C3N4, C3N5 and C3N6 nanosheets; Novel strong semiconductors with low thermal conductivities and appealing optical/electronic properties

Carbon nitride two-dimensional (2D) materials are among the most attractive class of nanomaterials, with wide range of application prospects. As a continuous progress, most recently, two novel carbon nitride 2D lattices of C3N5 and C3N4 have been successfully experimentally realized. Motivated by these latest accomplishments and also by taking into account the well-known C3N4 triazine-based graphitic carbon nitride structures, we predicted two novel C3N6 and C3N4 counterparts. We then conducted extensive density functional theory simulations to explore the thermal stability, mechanical, electronic and optical properties of these novel nanoporous carbon-nitride nanosheets. According to our results all studied nanosheets were found to exhibit desirable thermal stability and mechanical properties. Non-equilibrium molecular dynamics simulations on the basis of machine learning interatomic potentials predict ultralow thermal conductivities for these novel nanosheets. Electronic structure analyses confirm direct band gap semiconducting electronic character and optical calculations reveal the ability of these novel 2D systems to adsorb visible range of light. Extensive first-principles based results by this study provide a comprehensive vision on the stability, mechanical, electronic and optical responses of C3N4, C3N5 and C3N6 as novel 2D semiconductors and suggest them as promising candidates for the design of advanced nanoelectronics and energy storage/conversion systems.

preprint2020arXiv

Stochastic analysis of heterogeneous porous material with modified neural architecture search (NAS) based physics-informed neural networks using transfer learning

In this work, a modified neural architecture search method (NAS) based physics-informed deep learning model is presented for stochastic analysis in heterogeneous porous material. Monte Carlo method based on a randomized spectral representation is first employed to construct a stochastic model for simulation of flow through porous media. To solve the governing equations for stochastic groundwater flow problem, we build a modified NAS model based on physics-informed neural networks (PINNs) with transfer learning in this paper that will be able to fit different partial differential equations (PDEs) with less calculation. The performance estimation strategies adopted is constructed from an error estimation model using the method of manufactured solutions. A sensitivity analysis is performed to obtain the prior knowledge of the PINNs model and narrow down the range of parameters for search space and use hyper-parameter optimization algorithms to further determine the values of the parameters. Further the NAS based PINNs model also saves the weights and biases of the most favorable architectures, then used in the fine-tuning process. It is found that the log-conductivity field using Gaussian correlation function will perform much better than exponential correlation case, which is more fitted to the PINNs model and the modified neural architecture search based PINNs model shows a great potential in approximating solutions to PDEs. Moreover, a three dimensional stochastic flow model is built to provide a benchmark to the simulation of groundwater flow in highly heterogeneous aquifers. The NAS model based deep collocation method is verified to be effective and accurate through numerical examples in different dimensions using different manufactured solutions.

preprint2019arXiv

An Energy Approach to the Solution of Partial Differential Equations in Computational Mechanics via Machine Learning: Concepts, Implementation and Applications

Partial Differential Equations (PDE) are fundamental to model different phenomena in science and engineering mathematically. Solving them is a crucial step towards a precise knowledge of the behaviour of natural and engineered systems. In general, in order to solve PDEs that represent real systems to an acceptable degree, analytical methods are usually not enough. One has to resort to discretization methods. For engineering problems, probably the best known option is the finite element method (FEM). However, powerful alternatives such as mesh-free methods and Isogeometric Analysis (IGA) are also available. The fundamental idea is to approximate the solution of the PDE by means of functions specifically built to have some desirable properties. In this contribution, we explore Deep Neural Networks (DNNs) as an option for approximation. They have shown impressive results in areas such as visual recognition. DNNs are regarded here as function approximation machines. There is great flexibility to define their structure and important advances in the architecture and the efficiency of the algorithms to implement them make DNNs a very interesting alternative to approximate the solution of a PDE. We concentrate in applications that have an interest for Computational Mechanics. Most contributions that have decided to explore this possibility have adopted a collocation strategy. In this contribution, we concentrate in mechanical problems and analyze the energetic format of the PDE. The energy of a mechanical system seems to be the natural loss function for a machine learning method to approach a mechanical problem. As proofs of concept, we deal with several problems and explore the capabilities of the method for applications in engineering.

preprint2019arXiv

Shear Stress Distribution Prediction in Symmetric Compound Channels Using Data Mining and Machine Learning Models

Shear stress distribution prediction in open channels is of utmost importance in hydraulic structural engineering as it directly affects the design of stable channels. In this study, at first, a series of experimental tests were conducted to assess the shear stress distribution in prismatic compound channels. The shear stress values around the whole wetted perimeter were measured in the compound channel with different floodplain widths also in different flow depths in subcritical and supercritical conditions. A set of, data mining and machine learning models including Random Forest (RF), M5P, Random Committee (RC), KStar and Additive Regression Model (AR) implemented on attained data to predict the shear stress distribution in the compound channel. Results indicated among these five models, RF method indicated the most precise results with the highest R2 value of 0.9. Finally, the most powerful data mining method which studied in this research (RF) compared with two well-known analytical models of Shiono and Knight Method (SKM) and Shannon method to acquire the proposed model functioning in predicting the shear stress distribution. The results showed that the RF model has the best prediction performance compared to SKM and Shannon models.