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

Dual-horizon peridynamics: A stable solution to varying horizons

In this paper, we present a dual-horizon peridynamics formulation which allows for simulations with dual-horizon with minimal spurious wave reflection. We prove the general dual property for dual-horizon peridynamics, based on which the balance of momentum and angular momentum in PD are naturally satisfied. We also analyze the crack pattern of random point distribution and the multiple materials issue in peridynamics. For selected benchmark problems, we show that DH-PD is less sensitive to the spatial than the original PD formulation.Comment: 21 page

A first-principles study on the effect of oxygen content on the structural and electronic properties of silicon suboxide as anode material for Lithium Ion Batteries

Silicon suboxide is currently considered as a unique candidate for lithium ion batteries anode materials due to its considerable capacity. However, no adequate information exist about the role of oxygen content on its performance. To this aim, we used density functional theory to create silicon suboxide matrices of various Si:O ratios and investigated the role of oxygen content on the structural, dynamic, electronic properties and lithiation behavior of the matrices. Our study demonstrates that the O atoms interact strongly with the inserted Li atoms resulting in a disintegration of the host matrix. We found that higher concentration of oxygen atoms in the mixture reduces its relative expansion upon lithiation, which is a desirable quality for anode materials. It helps in preventing crack formation and pulverization due to large fluctuations in volume. Our study also demonstrate that a higher oxygen content increases the lithium storage capacity of the anode. However, it can also cause the formation of stable complexes like lithium silicates that might result into reversible capacity loss as indicated by the voltage-composition curves. The study provides valuable insights into the role of oxygen in moderating the interaction of lithium in silicon suboxide mixture in microscopic details

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.Comment: 30 page

Tensile fracture behavior of short carbon nanotube reinforced polymer composites: A coarse-grained model

Short-fiber-reinforced polymer composites are increasingly used in engineering applications and industrial products owing to their unique combination of superior mechanical properties, and relatively easy and low cost manufacturing process. The mechanical behavior of short carbon nanotube (CNT) polymer composites, however, remains poorly understood due to size and time limitations of experiments and atomistic simulations. To address this issue, the tensile fracture behavior of short CNT reinforced poly (methyl methacrylate) (PMMA) matrix composites is investigated using a coarse-grained (CG) model. The reliability of the CG model is demonstrated by reproducing experimental results on the stress-stain behavior of the polymer material. The effect of the nanotube weight fraction on the mechanical properties, i.e. the Young's modulus, yield strength,tensile strength and critical strain, of the CNT/polymer composites is studied in detail. The dependence of the mechanical properties of the composites on the orientation and length-to-diameter aspect ratio of nanotube reinforcements is also examined.Comment: arXiv admin note: text overlap with arXiv:1704.0145

Volumetric parametrization from a level set boundary representation with PHT Splines

A challenge in isogeometric analysis is constructing analysis-suitable volumetric meshes which can accurately represent the geometry of a given physical domain. In this paper, we propose a method to derive a spline-based representation of a domain of interest from voxel-based data. We show an efficient way to obtain a boundary representation of the domain by a level-set function. Then, we use the geometric information from the boundary (the normal vectors and curvature) to construct a matching C1 representation with hierarchical cubic splines. The approximation is done by a single template and linear transformations (scaling, translations and rotations) without the need for solving an optimization problem. We illustrate our method with several examples in two and three dimensions, and show good performance on some standard benchmark test problems

Coarse-grained model of the J-integral of carbon nanotube reinforced polymer composites

The J-integral is recognized as a fundamental parameter in fracture mechanics that characterizes the inherent resistance of materials to crack growth. However, the conventional methods to calculate the J-integral, which require knowledge of the exact position of a crack tip and the continuum fields around it, are unable to precisely measure the J-integral of polymer composites at the nanoscale. This work aims to propose an effective calculation method based on coarse-grained (CG) simulations for predicting the J-integral of carbon nanotube (CNT)/polymer composites. In the proposed approach, the J-integral is determined from the load displacement curve of a single specimen. The distinguishing feature of the method is the calculation of J-integral without need of information about the crack tip, which makes it applicable to complex polymer systems. The effects of the CNT weight fraction and covalent cross-links between the polymer matrix and nanotubes, and polymer chains on the fracture behavior of the composites are studied in detail. The dependence of the J-integral on the crack length and the size of representative volume element (RVE) is also explored.Comment: arXiv admin note: text overlap with arXiv:1704.0145

Mechanical properties of borophene films: A reactive molecular dynamics investigation

The most recent experimental advances could provide ways for the fabrication of several atomic thick and planar forms of boron atoms. For the first time, we explore the mechanical properties of five types of boron films with various vacancy ratios ranging from 0.1 to 0.15, using molecular dynamics simulations with ReaxFF force field. It is found that the Young's modulus and tensile strength decrease with increasing the temperature. We found that boron sheets exhibit an anisotropic mechanical response due to the different arrangement of atoms along the armchair and zigzag directions. At room temperature, 2D Young's modulus and fracture stress of these five sheets appear in the range 63 N/m and 12 N/m, respectively. In addition, the strains at tensile strength are in the ranges of 9, 11, and 10 percent at 1, 300, and 600 K, respectively. This investigation not only reveals the remarkable stiffness of 2D boron, but establishes relations between the mechanical properties of the boron sheets to the loading direction, temperature and atomic structures

Mechanical properties of carbon nanotube reinforced polymer nanocomposites: A coarse-grained model

In this work, a coarse-grained (CG) model of carbon nanotube (CNT) reinforced polymer matrix composites is developed. A distinguishing feature of the CG model is the ability to capture interactions between polymer chains and nanotubes. The CG potentials for nanotubes and polymer chains are calibrated using the strain energy conservation between CG models and full atomistic systems. The applicability and efficiency of the CG model in predicting the elastic properties of CNT/polymer composites are evaluated through verification processes with molecular simulations. The simulation results reveal that the CG model is able to estimate the mechanical properties of the nanocomposites with high accuracy and low computational cost. The effect of the volume fraction of CNT reinforcements on the Young's modulus of the nanocomposites is investigated. The application of the method in the modeling of large unit cells with randomly distributed CNT reinforcements is examined. The established CG model will enable the simulation of reinforced polymer matrix composites across a wide range of length scales from nano to mesoscale

Dual-horizon Peridynamics

In this paper we develop a new Peridynamic approach that naturally includes varying horizon sizes and completely solves the "ghost force" issue. Therefore, the concept of dual-horizon is introduced to consider the unbalanced interactions between the particles with different horizon sizes. The present formulation is proved to fulfill both the balances of linear momentum and angular momentum. Neither the "partial stress tensor" nor the "`slice" technique are needed to ameliorate the ghost force issue in \cite{Silling2014}. The consistency of reaction forces is naturally fulfilled by a unified simple formulation. The method can be easily implemented to any existing peridynamics code with minimal changes. A simple adaptive refinement procedure is proposed minimizing the computational cost. The method is applied here to the three Peridynamic formulations, namely bond based, ordinary state based and non-ordinary state based Peridynamics. Both two- and three- dimensional examples including the Kalthof-Winkler experiment and plate with branching cracks are tested to demonstrate the capability of the method in solving wave propagation, fracture and adaptive analysis