arXiv subjects

Xiaoying Zhuang

Publications and source records attributed to Xiaoying Zhuang.

At least 55 records · Page 3Linked to original sources

arXiv2023

On the hydraulic fracturing in naturally-layered porous media using the phase field method

In the hydraulic fracturing of natural rocks, understanding and predicting crack penetrations into the neighboring layers is crucial and relevant in terms of cost-efficiency in engineering and environmental protection. This study constitutes a phase field framework to examine hydraulic fracture propagation in naturally-layered porous media. Biot's poroelasticity theory is used to couple the displacement and flow field, while a phase field method helps characterize fracture growth behavior. Additional fracture criteria are not required and fracture propagation is governed by the equation of phase field evolution. Thus, penetration criteria are not required when hydraulic fractures reach the material interfaces. The phase field method is implemented within a staggered scheme that sequentially solves the displacement, phase field, and fluid pressure. We consider the soft-to-stiff and the stiff-to-soft configurations, where the layer interface exhibits different inclination angles $θ$. Penetration, singly-deflected, and doubly-deflected fracture scenarios can be predicted by our simulations. In the soft-to-stiff configuration, $θ=0^\circ$ exhibits penetration or symmetrical doubly-deflected scenarios, and $θ=15^\circ$ exhibits singly-deflected or asymmetric doubly-deflected scenarios. Only the singly-deflected scenario is obtained for $θ=30^\circ$. In the stiff-to-soft configuration, only the penetration scenario is obtained with widening fractures when hydraulic fractures penetrate into the soft layer.

physics.geo-ph↗

arXiv2023

Elasto-plastic large deformation analysis of multi-patch thin shells by isogeometric approach

This paper studies elasto-plastic large deformation behavior of thin shell structures using the isogeometric computational approach with the main focus on the efficiency in modelling the multi-patches and arbitrary material formulations. In terms of modelling, we employ the bending strip method to connect the patches in the structure. The incorporation of bending strips allows to eliminate the strict demand of the C1 continuity condition, which is postulated in the Kirchhoff-Love theory for thin shell, and therefore it enables us to use the standard multi-patch structure even with C0 continuity along the patch boundaries. Furthermore, arbitrary nonlinear material models such as hyperelasticity and finite strain plasticity are embedded in the shell formulation, from which a unified thin shell formulation can be achieved. In terms of analysis, the Bezier decomposition concept is used to retain the local support of the traditional finite element. The performance of the presented approach is verified through several numerical benchmarks.

math.NA↗

arXiv2023

Polytopal composite finite elements for modeling concrete fracture based on nonlocal damage models

The paper presents an assumed strain formulation over polygonal meshes to accurately evaluate the strain fields in nonlocal damage models. An assume strained technique based on the Hu-Washizu variational principle is employed to generate a new strain approximation instead of direct derivation from the basis functions and the displacement fields. The underlying idea embedded in arbitrary finite polygons is named as Polytopal composite finite elements (PCFEM). The PCFEM is accordingly applied within the framework of the nonlocal model of continuum damage mechanics to enhance the description of damage behaviours in which highly localized deformations must be captured accurately. This application is helpful to reduce the mesh-sensitivity and elaborate the process-zone of damage models. Several numerical examples are designed for various cases of fracture to discuss and validate the computational capability of the present method through comparison with published numerical results and experimental data from the literature.

cs.CE↗

arXiv2023

Phase-field modeling of fluid-driven dynamic cracking in porous media

A phase field model for fluid-driven dynamic crack propagation in poroelastic media is proposed. Therefore, classical Biot poroelasticity theory is applied in the porous medium while arbitrary crack growth is naturally captured by the phase field model. We also account for the transition of the fluid property from the intact medium to the fully broken one by employing indicator functions. We employ a staggered scheme and implement our approach into the software package COMSOL Multiphysics. Our approach is first verified through three classical benchmark problems which are compared to analytical solutions for dynamic consolidation and pressure distribution in a single crack and in a specimen with two sets of joints. Subsequently, we present several 2D and 3D examples of dynamic crack branching and their interaction with pre-existing natural fractures. All presented examples demonstrate the capability of the proposed approach of handling dynamic crack propagation, branching and coalescence of fluid-driven fracture.

math.NA↗

arXiv2023

Phase field modeling of brittle compressive-shear fractures in rock-like materials: A new driving force and a hybrid formulation

Compressive-shear fracture is commonly observed in rock-like materials. However, this fracture type cannot be captured by current phase field models (PFMs), which have been proven an effective tool for modeling fracture initiation, propagation, coalescence, and branching in solids. The existing PFMs also cannot describe the influence of cohesion and internal friction angle on load-displacement curve during compression tests. Therefore, to develop a new phase field model that can simulate well compressive-shear fractures in rock-like materials, we construct a new driving force in the evolution equation of phase field. Strain spectral decomposition is applied and only the compressive part of the strain is used in the new driving force with consideration of the influence of cohesion and internal friction angle. For ease of implementation, a hybrid formulation is established for the phase field modeling. Then, we test the brittle compressive-shear fractures in uniaxial compression tests on intact rock-like specimens as well as those with a single or two parallel inclined flaws. All numerical results are in good agreement with the experimental observation, validating the feasibility and practicability of the proposed PFM for simulating brittle compressive-shear fractures.

cs.CE↗

arXiv2023

Phase field method for quasi-static hydro-fracture in porous media under stress boundary condition considering the effect of initial stress field

Phase field model (PFM) is an efficient fracture modeling method and has high potential for hydraulic fracturing (HF). However, the current PFMs in HF do not consider well the effect of in-situ stress field and the numerical examples of porous media with stress boundary conditions were rarely presented. The main reason is that if the remote stress is applied on the boundaries of the calculation domain, there will be relatively large deformation induced on these stress boundaries, which is not consistent with the engineering observations. To eliminate this limitation, this paper proposes a new phase field method to describe quasi-static hydraulic fracture propagation in porous media subjected to stress boundary conditions, and the new method is more in line with engineering practice. A new energy functional, which considers the effect of initial in-situ stress field, is established and then it is used to achieve the governing equations for the displacement and phase fields through the variational approach. Biot poroelasticity theory is used to couple the fluid pressure field and the displacement field while the phase field is used for determining the fluid properties from the intact domain to the fully broken domain. In addition, we present several 2D and 3D examples to show the effects of in-situ stress on hydraulic fracture propagation. The numerical examples indicate that under stress boundary condition our approach obtains correct displacement distribution and it is capable of capturing complex hydraulic fracture growth patterns.

cs.CE↗

arXiv2023

Phase Field Characterization of Rock Fractures in Brazilian Splitting Test Specimens Containing Voids and Inclusions

The Brazilian splitting test is a widely used testing procedure for characterizing the tensile strength of natural rock or rock-like material due to the fact. However, the results of Brazilian tests on specimens with naturally existing voids and inclusions are strongly influenced by size effects and boundary conditions, while numerical modeling can assist in explaining and understanding the mechanisms. On the other hand, the potential of utilizing Brazilian test to characterize inhomogeneous deformation of rock samples with voids and inclusions of dissimilar materials still awaits to be explored. In the present study, fracture mechanisms in Brazilian discs with circular voids and filled inclusions are investigated by using the phase field model (PFM). The PFM is implemented within the framework of finite element method to study the influence of diameter, eccentricity, and quantity of the voids and inclusions on the fracture patterns and stress-strain curves. The phase field simulations can reproduce previous experimental phenomena and furthermore it deepens the understanding of the influence of inclusion and voids on the fracture pattern, overall strength and deformation behavior of inhomogeneous rock. The findings in the study highlight the potential of characterizing inhomogeneous rock through combining Brazilian tests and numerical modeling.

physics.geo-ph↗

arXiv2023

Ductile fracture modeling by phase field, Hencky strain elasticity and finite J2 plasticity using nonlocal operator method

A phase field model for ductile fracture considering Hencky strain and finite J2 plasticity is presented using the nonlocal operator method. A variational derivation of J2 plasticity at finite strain with a phase field model is performed. The method includes a logarithmic strain tensor and an exponential mapping in the plasticity evolution. A spectral decomposition based algorithm for computing the first and second order derivatives of the composite matrix function is implemented. A consistent tangential stiffness matrix is derived and used in Newton-Raphson iterations. Several numerical examples are performed to validate the method, including notched single-edged plates with brittle fracture or ductile fracture and necking of a bar with/without phase field model.

cond-mat.mtrl-sci↗

arXiv2022

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.

cond-mat.mtrl-sci↗

arXiv2022

Intrinsic bending flexoelectric constants in two-dimensional materials

Flexoelectricity is a form of electromechanical coupling that has recently emerged because, unlike piezoelectricity, it is theoretically possible in any dielectric material. Two-dimensional (2D) materials have also garnered significant interest because of their unusual electromechanical properties and high flexibility, but the intrinsic flexoelectric properties of these materials remain unresolved. In this work, using atomistic modeling accounting for charge-dipole interactions, we report the intrinsic flexoelectric constants for a range of two-dimensional materials, including graphene allotropes, nitrides, graphene analogs of group-IV elements, and the transition metal dichalcogenides (TMDCs). We accomplish this through a proposed mechanical bending scheme that eliminates the piezoelectric contribution to the total polarization, which enables us to directly measure the flexoelectric constants. While flat 2D materials like graphene have low flexoelectric constants due to weak $π-σ$ interactions, buckling is found to increase the flexoelectric constants in monolayer group-IV elements. Finally, due to significantly enhanced charge transfer coupled with structural asymmetry due to bending, the TMDCs are found to have the largest flexoelectric constants, including MoS$_{2}$ having a flexoelectric constant ten times larger than graphene.

cond-mat.mtrl-sci↗

arXiv2022

High flexoelectric constants in Janus transition-metal dichalcogenides

Due to their combination of mechanical stiffness and flexibility, two-dimensional (2D) materials have received significant interest as potential electromechanical materials. Flexoelectricity is an electromechanical coupling between strain gradient and polarization. Unlike piezoelectricity, which exists only in non-centrosymmetric materials, flexoelectricity theoretically exists in all dielectric materials. However, most work on the electromechanical energy conversion potential of 2D materials has focused on their piezoelectric, and not flexoelectric behavior and properties. In the present work, we demonstrate that the intrinsic structural asymmetry present in monolayer Janus transition metal dichalcogenides (TMDCs) enables significant flexoelectric properties. We report these flexoelectric properties using a recently developed charge-dipole model that couples with classical molecular dynamics simulations. By employing a prescribed bending deformation, we directly calculate the flexoelectric constants while eliminating the piezoelectric contribution to the polarization. We find that the flexoelectric response of a Janus TMDC is positively correlated to its initial degree of asymmetry, which contributes to stronger $σ-σ$ interactions as the initial degree of asymmetry rises. In addition, the high transfer of charge across atoms in Janus TMDCs leads to larger electric fields due to $π-σ$ coupling. These enhanced $σ-σ$ and $π-σ$ interactions are found to cause the flexoelectric coefficients of the Janus TMDCs to be several times higher than traditional TMDCs such as MoS$_{2}$, whose flexoelectric constant is already ten times larger than graphene.

cond-mat.mtrl-sci↗

arXiv2022

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.

cs.CE↗

arXiv2022

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.

cs.LG↗

arXiv2022

Optoelectronic properties of the CuI, AgI and Janus Cu2BrI, and Ag2BrI monolayers by many-body perturbation theory

In an outstanding experimental advance in the field of two-dimensional nanomaterials, cuprous iodide (CuI) and silver iodide (AgI) monolayers have been grown via a novel graphene encapsulation synthesis approach [Adv.Mater.2022, 34, 2106922]. Inspired by this accomplishment, we conduct first-principles calculations to investigate the elastic, phononic thermal transport, electronic, and optical properties of the native CuI and AgI and Janus Cu2BrI and Ag2BrI monolayers. Electronic and excitonic optical properties are elaborately studied using the many-body perturbation theory on the basis of GW approximation. Our results indicate that these novel systems are stable but with soft elastic modulus and ultralow lattice thermal conductivity. It is also shown that the studied monolayers are wide-gap semiconductors with exciton binding energies close to 1 eV. The effects of mechanical straining and electric field on the resulting electronic and optical properties are also analyzed. The presented first-principles results provide a deep understanding of the stability, phononic transport, and tunable optoelectronic properties of the native CuI and AgI and Janus Cu2BrI and Ag2BrI monolayers, which can serve as a guide for the oncoming studies.

cond-mat.mtrl-sci↗

arXiv2022

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.

cond-mat.mtrl-sci↗

arXiv2021

Multigoal-oriented dual-weighted-residual error estimation using deep neural networks

Deep learning has shown successful application in visual recognition and certain artificial intelligence tasks. Deep learning is also considered as a powerful tool with high flexibility to approximate functions. In the present work, functions with desired properties are devised to approximate the solutions of PDEs. Our approach is based on a posteriori error estimation in which the adjoint problem is solved for the error localization to formulate an error estimator within the framework of neural network. An efficient and easy to implement algorithm is developed to obtain a posteriori error estimate for multiple goal functionals by employing the dual-weighted residual approach, which is followed by the computation of both primal and adjoint solutions using the neural network. The present study shows that such a data-driven model based learning has superior approximation of quantities of interest even with relatively less training data. The novel algorithmic developments are substantiated with numerical test examples. The advantages of using deep neural network over the shallow neural network are demonstrated and the convergence enhancing techniques are also presented

cs.LG↗

arXiv2021

Inverse design of reconfigurable piezoelectric topological phononic plates

We present a methodology to perform inverse analysis on reconfigurable topological insulators for flexural waves in plate-like structures. First the unit cell topology of a phononic plate is designed, which offers two-fold degeneracy in the band structure by topology optimization. In the second step, piezoelectric patches bonded over the substrate plate are connected to an external circuit and used appropriately to break space inversion symmetry. The space inversion symmetry breaking opens a topological band gap by mimicking quantum valley Hall effect. Numerical simulations demonstrate that the topologically protected edge state exhibits wave propagation without backscattering and is immune to disorders. Predominantly, the proposed idea enables real-time reconfigurability of the topological interfaces in waveguide applications.

cond-mat.mes-hall↗

arXiv2021

Exploring thermal expansion of carbon-based nanosheets by machine-learning interatomic potentials

Examination of thermal expansion of two-dimensional (2D) nanomaterials is a challenging theoretical task with either ab-initio or classical molecular dynamics simulations. In this regard, while ab-initio molecular dynamics (AIMD) simulations offer extremely accurate predictions, but they are excessively demanding from computational point of view. On the other side, classical molecular dynamics simulations can be conducted with affordable computational costs, but without predictive accuracy needed to study novel materials and compositions. Herein, we explore the thermal expansion of several carbon-based nanosheets on the basis of machine-learning interatomic potentials (MLIPs). We show that passively trained MLIPs over inexpensive AIMD trajectories enable the examination of thermal expansion of complex nanomembranes over wide range of temperatures. Passively fitted MLIPs could also with outstanding accuracy reproduce the phonon dispersion relations predicted by density functional theory calculations. Our results highlight that the devised methodology on the basis of passively trained MLIPs is computationally efficient and versatile to accurately examine the thermal expansion of complex and novel materials and compositions using the molecular dynamics simulations.

cond-mat.mtrl-sci↗