arXiv subjects

Timon Rabczuk

Publications and source records attributed to Timon Rabczuk.

At least 91 records · Page 5Linked to original sources

arXiv2020

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.

cs.LG↗

arXiv2020

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.

cond-mat.mtrl-sci↗

arXiv2020

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.

cond-mat.mtrl-sci↗

arXiv2020

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.

physics.comp-ph↗

arXiv2020

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.

cond-mat.mtrl-sci↗

arXiv2020

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.

physics.comp-ph↗

arXiv2019

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.

physics.flu-dyn↗

arXiv2019

A meshfree formulation for large deformation analysis of flexoelectric structures accounting for the surface effects

In this work, we present a compactly supported radial basis function (CSRBF) based meshfree method to analyse geometrically nonlinear flexoelectric nanostructures considering surface effects. Flexoelectricity is the polarization of dielectric materials due to the gradient of strain, which is different from piezoelectricity in which polarization is dependent linearly on strain. The surface effects gain prominence as the size of the structure tends to nanoscale and so their consideration is inevitable when flexoelectric nanostructures are analysed. First, the proposed meshfree formulation is validated and the influence of nonlinear strain terms on the energy conversion ability of flexoelectric beams made of a non-piezoelectric material like cubic Strontium Titanate is studied. Subsequently, the meshfree formulation for nonlinear flexoelectricity is extended to include nonlinear surface effects. It is determined that the surface effects can have notable influence on the output flexoelectric voltage of nano-sized cantilever structures in the nonlinear regime.

physics.comp-ph↗

arXiv2019

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.

stat.ML↗

arXiv2019

Three-dimensional topology optimization of auxetic metamaterial using isogeometric analysis and model order reduction

In this work, we present an efficiently computational approach for designing material micro-structures by means of topology optimization. The central idea relies on using the isogeometric analysis integrated with the parameterized level set function for numerical homogenization, sensitivity calculation and optimization of the effective elastic properties. Design variables, which are level set values associated with control points, are updated from the optimizer and represent the geometry of the unit cell. We further improve the computational efficiency in each iteration by employing reduced order modeling when solving linear systems of the equilibrium equations. We construct a reduced basis by reusing computed solutions from previous optimization steps, and a much smaller linear system of equations is solved on the reduced basis. Two- and three-dimensional numerical results show the effectiveness of the topology optimization algorithm coupled with the reduced basis approach in designing metamaterials.

cs.CE↗

arXiv2019

Prediction of C7N6 and C9N4: Stable and strong porous carbon-nitride nanosheets with attractive electronic and optical properties

In this work, three novel porous carbon-nitride nanosheets with C7N6, C9N4 and C10N3 stoichiometries are predicted. First-principles simulations were accordingly employed to evaluate stability and explore the mechanical, electronic and optical properties. Phonon dispersions confirm the dynamical stability of all predicted nanosheets. Nonetheless, ab-initio molecular dynamics results indicate that only C7N6 and C9N4 are thermally stable. C7N6, C9N4 and C10N3 nanosheets were predicted to exhibit high elastic modulus of 212, 202 and 208 N/m and maximum tensile strengths of 14.1, 22.4 and 15.8 N/m, respectively. C7N6 monolayer was confirmed to be a direct band-gap semiconductor, with a 2.25 eV gap according to the HSE06 method estimation. Interestingly, C9N4 and C10N3 monolayers show metallic character. The first absorption peaks of optical spectra reveal that C7N6 nanosheet can absorb the visible light, whereas C9N4 and C10N3 monolayers can absorb the Infrared range of light. Moreover, the absorption coefficient and optical conductivity of predicted nanosheets in the visible range of light are larger than those of the graphene. The results provided by this study confirm the stability and highlight very promising properties of C7N6 and C9N4 nanosheets, which may serve as promising candidates for numerous advanced technologies.

physics.comp-ph↗

arXiv2019

Transfer learning enhanced physics informed neural network for phase-field modeling of fracture

We present a new physics informed neural network (PINN) algorithm for solving brittle fracture problems. While most of the PINN algorithms available in the literature minimize the residual of the governing partial differential equation, the proposed approach takes a different path by minimizing the variational energy of the system. Additionally, we modify the neural network output such that the boundary conditions associated with the problem are exactly satisfied. Compared to conventional residual based PINN, the proposed approach has two major advantages. First, the imposition of boundary conditions is relatively simpler and more robust. Second, the order of derivatives present in the functional form of the variational energy is of lower order than in the residual form. Hence, training the network is faster. To compute the total variational energy of the system, an efficient scheme that takes as input a geometry described by spline based CAD model and employs Gauss quadrature rules for numerical integration has been proposed. Moreover, we utilize the concept of transfer learning to obtain the crack path in an efficient manner. The proposed approach is used to solve four fracture mechanics problems. For all the examples, results obtained using the proposed approach match closely with the results available in the literature. For the first two examples, we compare the results obtained using the proposed approach with the conventional residual based neural network results. For both the problems, the proposed approach is found to yield better accuracy compared to conventional residual based PINN algorithms.

stat.ML↗

arXiv2019

A surrogate model for computational homogenization of elastostatics at finite strain using the HDMR-based neural network approximator

We propose a surrogate model for two-scale computational homogenization of elastostatics at finite strains. The macroscopic constitutive law is made numerically available via an explicit formulation of the associated macro-energy density. This energy density is constructed by using a neural network architecture that mimics a high-dimensional model representation. The database for training this network is assembled through solving a set of microscopic boundary values problems with the prescribed macroscopic deformation gradients (input data) and subsequently retrieving the corresponding averaged energies (output data). Therefore, the two-scale computational procedure for the nonlinear elasticity can be broken down into two solvers for microscopic and macroscopic equilibrium equations that work separately in two stages, called the offline and online stages. A standard finite element method is employed to solve the equilibrium equation at the macroscale. As for mircoscopic problems, an FFT-based collocation method is applied in tandem with the Newton-Raphson iteration and the conjugate-gradient method. Particularly, we solve the microscopic equilibrium equation in the Lippmann-Schwinger form without resorting to the reference medium and thus avoid the fixed-point iteration that might require quite strict numerical stability condition in the nonlinear regime.

cs.CE↗

arXiv2019

Particle swarm optimization model to predict scour depth around bridge pier

Scour depth around bridge piers plays a vital role in the safety and stability of the bridges. Existing methods to predict scour depth are mainly based on regression models or black box models in which the first one lacks enough accuracy while the later one does not provide a clear mathematical expression to easily employ it for other situations or cases. Therefore, this paper aims to develop new equations using particle swarm optimization as a metaheuristic approach to predict scour depth around bridge piers. To improve the efficiency of the proposed model, individual equations are derived for laboratory and field data. Moreover, sensitivity analysis is conducted to achieve the most effective parameters in the estimation of scour depth for both experimental and filed data sets. Comparing the results of the proposed model with those of existing regression-based equations reveal the superiority of the proposed method in terms of accuracy and uncertainty. Moreover, the ratio of pier width to flow depth and ratio of d50 (mean particle diameter) to flow depth for the laboratory and field data were recognized as the most effective parameters, respectively. The derived equations can be used as a suitable proxy to estimate scour depth in both experimental and prototype scales.

cs.NE↗

arXiv2019

Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC$_3$ and BC$_6$N semiconductors

Carbon based two-dimensional (2D) materials with honeycomb lattices, like graphene, polyaniline carbon-nitride (C$_3$N) and boron-carbide (BC$_3$) exhibit exceptional physical properties. On this basis, we propose two novel graphene-like materials with BC$_6$N stoichiometry. We conducted first-principles calculations to explore the stability, mechanical response, electronic, optical and thermal transport characteristics of graphene-like BC$_3$ and BC$_6$N monolayers. The absence of imaginary frequencies in the phonon dispersions confirm dynamical stability of BC$_3$ and BC$_6$N monolayers. Our first principles results reveal that BC$_3$ and BC$_6$N present high elastic moduli of 256 and 305 N/m, and tensile strengths of 29.0 and 33.4 N/m, with room temperature lattice thermal conductivities of 410 and 1710 W/m.K, respectively. Notably, the thermal conductivity of BC$_6$N is one of the highest among all 2D materials. According to electronic structure calculations, monolayers of BC$_3$ and BC$_6$N are indirect and direct bandgap semiconductors, respectively. The optical analysis illustrate that the first absorption peaks along the in-plane polarization for single-layer BC$_3$ and BC$_6$N occur in the visible range of the electromagnetic spectrum. Our results reveal outstandingly high mechanical properties and thermal conductivity along with attractive electronic and optical features of BC$_3$ and BC$_6$N nanosheets and present them as promising candidates to design novel nanodevices.

cond-mat.mtrl-sci↗

arXiv2019

Isogeometric Analysis for Surface PDEs with Extended Loop Subdivision

We investigate the isogeometric analysis for surface PDEs based on the extended Loop subdivision approach. The basis functions consisting of quartic box-splines corresponding to each subdivided control mesh are utilized to represent the geometry exactly, and construct the solution space for dependent variables as well, which is consistent with the concept of isogeometric analysis. The subdivision process is equivalent to the $h$-refinement of NURBS-based isogeometric analysis. The performance of the proposed method is evaluated by solving various surface PDEs, such as surface Laplace-Beltrami harmonic/biharmonic/triharmonic equations, which are defined on different limit surfaces of the extended Loop subdivision for different initial control meshes. Numerical experiments demonstrate that the proposed method has desirable performance in terms of the accuracy, convergence and computational cost for solving the above surface PDEs defined on both open and closed surfaces. The proposed approach is proved to be second-order accuracy in the sense of $L^2$-norm by theoretical and/or numerical results, which is also outperformed over the standard linear finite element by several numerical comparisons.

math.NA↗

arXiv2019

Higher order nonlocal operator method

We extend the nonlocal operator method to higher order scheme by using a higher order Taylor series expansion of the unknown field. Such a higher order scheme improves the original nonlocal operator method proposed by the authors in [A nonlocal operator method for solving partial differential equations], which can only achieve one-order convergence. The higher order nonlocal operator method obtains all partial derivatives with specified maximal order simultaneously without resorting to shape functions. The functional based on the nonlocal operators converts the construction of residual and stiffness matrix into a series of matrix multiplication on the nonlocal operator matrix. Several numerical examples solved by strong form or weak form are presented to show the capabilities of this method.

math.NA↗

arXiv2019

Threshold shift method for reliability-based design optimization

We present a novel approach, referred to as the 'threshold shift method' (TSM), for reliability based design optimization (RBDO). The proposed approach is similar in spirit with the sequential optimization and reliability analysis (SORA) method where the RBDO problem is decoupled into an optimization and a reliability analysis problem. However, unlike SORA that utilizes shift-vector to shift the design variables within a constraint (independently), in TSM we propose to shift the threshold of the constraints. We argue that modifying a constraint, either by shifting the design variables (SORA) or by shifting the threshold of the constraints (TSM), influences the other constraints of the system. Therefore, we propose to determine the thresholds for all the constraints by solving a single optimization problem. Additionally, the proposed TSM is equipped with an active-constraint determination scheme. To make the method scalable, a practical algorithm for TSM that utilizes two surrogate models is proposed. Unlike the conventional RBDO methods, the proposed approach has the ability to handle highly non-linear probabilistic constraints. The performance of the proposed approach is examined on six benchmark problems selected from the literature. The proposed approach yields excellent results outperforming other popular methods in literature. As for the computational efficiency, the proposed approach is found to be highly efficient, indicating it's future application to other real-life problems.

math.NA↗