arXiv subjects

Xiaoying Zhuang

Publications and source records attributed to Xiaoying Zhuang.

At least 91 records · Page 5Linked to original sources

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

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

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

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

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

An extended polygonal finite element method for large deformation fracture analysis

The modeling of large deformation fracture mechanics has been a challenging problem regarding the accuracy of numerical methods and their ability to deal with considerable changes in deformations of meshes where having the presence of cracks. This paper further investigates the extended finite element method (XFEM) for the simulation of large strain fracture for hyper-elastic materials, in particular rubber ones. A crucial idea is to use a polygonal mesh to represent space of the present numerical technique in advance, and then a local refinement of structured meshes at the vicinity of the discontinuities is additionally established. Due to differences in the size and type of elements at the boundaries of those two regions, hanging nodes produced in the modified mesh are considered as normal nodes in an arbitrarily polygonal element. Conforming these special elements becomes straightforward by the flexible use of basis functions over polygonal elements. Results of this study are shown through several numerical examples to prove its efficiency and accuracy through comparison with former achievements.

math.NA↗

arXiv2019

Theoretical realization of two-dimensional M3(C6X6)2(M= Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X= O, S, Se) metal-organic frameworks

Most recently, Cu-hexahydroxybenzene MOF was for the time experimentally realized, through a kinetically controlled approach. Cu-HHB belongs to the family of conductive MOFs with a chemical formula of M3(C6X6)2(X=NH, O, S). Motivated by the recent experimental advance in the fabrication of Cu-HHB, we conducted extensive first-principles simulations to explore the thermal stability, mechanical properties and electronic characteristics of M3(C6X6)2(M= Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X= O, S, Se) monolayers. First-principles results confirm that all considered 2D porous lattices are thermally stable at high temperatures over 1500 K. It was moreover found that these novel 2D structures can exhibit linear elasticity with considerable tensile strengths, revealing their suitability for practical applications in nanodevices.Depending on the metal and chalcogen atoms in M3(C6X6)2 monolayers, they can yield various electronic and magnetic properties, such as; magnetic semiconducting, perfect half metallic, magnetic and nonmagnetic metallic behaviours. This work highlights the outstanding physics of M3(C6X6)2 2D porous lattices and will hopefully help to expand this conductive MOF family, as promising candidates to design advanced energy storage/conversion, electronics and spintronics systems.

cond-mat.mes-hall↗

arXiv2019

Nanoporous graphene: a 2D semiconductor with anisotropic mechanical, optical and thermal conduction properties

Nanoporous graphene (NPG), consisting of ordered arrays of nanopores separated by graphene nanoribbons was recently realized using a bottom-up synthesis method (Science 360(2018), 199). In this work we accordingly explored the mechanical response, thermal conductivity and electronic/optical properties of single-layer NPG using the density functional theory and molecular dynamics simulations. Along the armchair direction, NPG was found to exhibit higher tensile strength and thermal conductivity by factors of 1.6 and 2.3, respectively, in comparison with the zigzag direction. Despite of showing high rigidity and tensile strength, NPG was predicted to show around two orders of magnitude suppressed thermal conductivity than graphene. Results based on GGA/PBE highlight that NPG monolayer presents semiconducting electronic character with a direct band-gap of 0.68 eV. According to the HSE06 estimation, NPG monolayer shows a band-gap of 0.88 eV, very promising for the application in nanoelectronics. Optical results reveal that NPG nanomembranes can absorb the visible, IR and NIR light. This work highlights the outstanding physics of NPG, as a novel porous carbon based two-dimensional material, which may serve as a promising candidate to design advanced nanoelectronics, nanooptics and energy conversion systems.

cond-mat.mes-hall↗

arXiv2019

Phase field modeling of quasi-static and dynamic crack propagation: COMSOL implementation and case studies

The phase-field model (PFM) represents the crack geometry in a diffusive way without introducing sharp discontinuities. This feature enables PFM to effectively model crack propagation compared with numerical methods based on discrete crack model, especially for complex crack patterns. Due to the involvement of \phased field", phase-field method can be essentially treated a multifield problem even for pure mechanical problem. Therefore, it is supposed that the implementation of PFM based on a software developer that especially supports the solution of multifield problems should be more effective, simpler and more efficient than PFM implemented on a general finite element software. In this work, the authors aim to devise a simple and efficient implementation of phase-field model for the modelling of quasi-static and dynamic fracture in the general purpose commercial software developer, COMSOL Multiphysics. Notably only the tensile stress induced crack is accounted for crack evolution by using the decomposition of elastic strain energy. The width of the diffusive crack is controlled by a length-scale parameter. Equations that govern body motion and phase-field evolution are written into different modules in COMSOL, which are then coupled to a whole system to be solved. A staggered scheme is adopted to solve the coupled system and each module is solved sequentially during one time step. A number of 2D and 3D examples are tested to investigate the performance of the present implementation. Our simulations show good agreement with previous works, indicating the feasibility and validity of the COMSOL implementation of PFM.

cs.CE↗

arXiv2019

A phase-field modeling approach of fracture propagation in poroelastic media

This paper proposes a phase field model for fracture in poroelastic media. The porous medium is modeled based on the classical Biot poroelasticity theory and the fracture behavior is controlled by the phase field model. Moreover, the fracture propagation is driven by the elastic energy where the phase field is used as an interpolation function to transit fluid property from the intact medium to the fully broken one. We use a segregated (staggered) scheme and implement our approach in Comsol Multiphysics. The proposed model is verified by a single-phase solid subjected to tension and a 2D specimen subjected to an increasing internal pressure. We also compare our results with analytical solutions. Finally, we show 2D and 3D examples of internal fluid injection to illustrate the capability of the proposed approach.

physics.geo-ph↗

arXiv2019

Phase field modelling of crack propagation, branching and coalescence in rocks

We present a phase field model (PFM) for simulating complex crack patterns including crack propagation, branching and coalescence in rock. The phase field model is implemented in COMSOL and is based on the strain decomposition for the elastic energy, which drives the evolution of the phase field. Then, numerical simulations of notched semi-circular bend (NSCB) tests and Brazil splitting tests are performed. Subsequently, crack propagation and coalescence in rock plates with multiple echelon flaws and twenty parallel flaws are studied. Finally, complex crack patterns are presented for a plate subjected to increasing internal pressure, the (3D) Pertersson beam and a 3D NSCB test. All results are in good agreement with previous experimental and numerical results.

cond-mat.soft↗

arXiv2019

A nonlocal operator method for solving partial differential equations

We propose a nonlocal operator method for solving partial differential equations (PDEs). The nonlocal operator is derived from the Taylor series expansion of the unknown field, and can be regarded as the integral form "equivalent" to the differential form in the sense of nonlocal interaction. The variation of a nonlocal operator is similar to the derivative of shape function in meshless and finite element methods, thus circumvents difficulty in the calculation of shape function and its derivatives. {The nonlocal operator method is consistent with the variational principle and the weighted residual method, based on which the residual and the tangent stiffness matrix can be obtained with ease.} The nonlocal operator method is equipped with an hourglass energy functional to satisfy the linear consistency of the field. Higher order nonlocal operators and higher order hourglass energy functional are generalized. The functional based on the nonlocal operator converts the construction of residual and stiffness matrix into a series of matrix multiplications on the nonlocal operators. The nonlocal strong forms of different functionals can be obtained easily via support and dual-support, two basic concepts introduced in the paper. Several numerical examples are presented to validate the method.

physics.comp-ph↗

arXiv2018

A Virtual Element Method for 2D linear elastic fracture analysis

This paper presents the Virtual Element Method (VEM) for the modeling of crack propagation in 2D within the context of linear elastic fracture mechanics (LEFM). By exploiting the advantage of mesh flexibility in the VEM, we establish an adaptive mesh refinement strategy based on the superconvergent patch recovery for triangular, quadrilateral as well as for arbitrary polygonal meshes. For the local stiffness matrix in VEM, we adopt a stabilization term which is stable for both isotropic scaling and ratio. Stress intensity factors (SIFs) of a polygonal mesh are discussed and solved by using the interaction domain integral. The present VEM formulations are finally tested and validated by studying its convergence rate for both continuous and discontinuous problems, and are compared with the optimal convergence rate in the conventional Finite Element Method (FEM). Furthermore, the adaptive mesh refinement strategies used to effectively predict the crack growth with the existence of hanging nodes in nonconforming elements are examined.

cs.CE↗

arXiv2018

Boron-graphdiyne: superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ions storage

Most recently, boron-graphdiyne, a π-conjugated two-dimensional (2D) structure made from merely sp carbon skeleton connected with boron atoms was successfully experimentally realized through a bottom-to-up synthetic strategy. Motivated by this exciting experimental advance, we conducted density functional theory (DFT) and classical molecular dynamics simulations to study the mechanical, thermal conductivity and stability, electronic and optical properties of single-layer B-graphdiyne. We particularly analyzed the application of this novel 2D material as an anode for Li, Na, Mg and Ca ions storage. Uniaxial tensile simulation results reveal that B-graphdiyne owing to its porous structure and flexibility can yield superstretchability. The single-layer B-graphdiyne was found to exhibit semiconducting electronic character, with a narrow band-gap of 1.15 eV based on the HSE06 prediction. It was confirmed that the mechanical straining can be employed to further tune the optical absorbance and electronic band-gap of B-graphdiyne. Ab initio molecular dynamics results reveal that B-graphdiyne can withstand at high temperatures, like 2500 K. The thermal conductivity of suspended single-layer B-graphdiyne was predicted to be very low, ~2.5 W/mK at the room temperature. Our first-principles results reveal the outstanding prospect of B-graphdiyne as an anode material with ultrahigh charge capacities of 808 mAh/g, 5174 mAh/g and 3557 mAh/g for Na, Ca and Li ions storage, respectively. The comprehensive insight provided by this investigation highlights the outstanding physics of B-graphdiyne nanomembranes, and suggest them as highly promising candidates for the design of novel stretchable nanoelectronics and energy storage devices.

physics.comp-ph↗

arXiv2017

A softening-healing law for self-healing quasi-brittle materials: analyzing with Strong Discontinuity embedded Approach

Quasi-brittle materials such as concrete suffer from cracks during their life cycle, requiring great cost for conventional maintenance or replacement. In the last decades, self-healing materials are developed which are capable of filling and healing the cracks and regaining part of the stiffness and strength automatically after getting damaged, bringing the possibility of maintenance-free materials and structures. In this paper, a time dependent softening-healing law for self-healing quasi-brittle materials is presented by introducing limited material parameters with clear physical background. Strong Discontinuity embedded Approach (SDA) is adopted for evaluating the reliability of the model. In the numerical studies, values of healing parameters are firstly obtained by back analysis of experimental results of self-healing beams. Then numerical models regarding concrete members and structures built with self-healing and non-healing materials are simulated and compared for showing the capability of the self-healing material.

cs.CE↗