Comparative study of nudged elastic band and molecular dynamics methods for diffusion kinetics in solid-state electrolytes

Considerable efforts are being made to transition current lithium-ion and sodium-ion batteries towards the use of solid-state electrolytes.Computational methods,specifically nudged elastic band(NEB)and molecular dynamics(MD)methods,provide powerful tools for the design of solid-state electrolytes.The MD method is usually the choice for studying the materials involving complex multiple diffusion paths or having disordered structures.However,it relies on simulations at temperatures much higher than working temperature.This paper studies the reliability of the MD method using the system of Na diffusion in MgO as a benchmark.We carefully study the convergence behavior of the MD method and demonstrate that total effective simulation time of 12 ns can converge the calculated diffusion barrier to about 0.01 eV.The calculated diffusion barrier is 0.31 eV from both methods.The diffusion coefficients at room temperature are 4.3×10^(-9) cm^(2)⋅s^(−1) and 2.2×10^(-9) cm^(2)⋅s^(−1),respectively,from the NEB and MD methods.Our results justify the reliability of the MD method,even though high temperature simulations have to be employed to overcome the limitation on simulation time.

Multiscale Finite Element Method for Coupling Analysis of Heterogeneous Magneto-Electro-Elastic Structures in Thermal Environment

Magneto-electro-elastic (MEE) materials, a new type of composite intelligent materials, exhibit excellent multifield coupling effects. Due to the heterogeneity of the materials, it is challenging to use the traditional finite element method (FEM) for mechanical analysis. Additionally, the MEE materials are often in a complex service environment, especially under the influence of the thermal field with thermoelectric and thermomagnetic effects, which affect its mechanical properties. Therefore, this paper proposes the efficient multiscale computational method for the multifield coupling problem of heterogeneous MEE structures under the thermal environment. The method constructs a multi-physics field with numerical base functions (the displacement, electric potential, and magnetic potential multiscale base functions). It equates a single cell of heterogeneous MEE materials to a macroscopic unit and supplements the macroscopic model with a microscopic model. This allows the problem to be solved directly on a macroscopic scale. Finally, the numerical simulation results demonstrate that compared with the traditional FEM, the multiscale finite element method (MsFEM) can achieve the purpose of ensuring accuracy and reducing the degree of freedom, and significantly improving the calculation efficiency.

Free Vibration Analysis of Rectangular Plate with Cutouts under Elastic Boundary Conditions in Independent Coordinate Coupling Method

Based on Kirchhoff plate theory and the Rayleigh-Ritz method,the model for free vibration of rectangular plate with rectangular cutouts under arbitrary elastic boundary conditions is established by using the improved Fourier series in combination with the independent coordinate coupling method(ICCM).The effect of the cutout is taken into account by subtracting the energies of the cutouts from the total energies of the whole plate.The vibration displacement function of the hole domain is based on the coordinate system of the hole domain in this method.From the continuity condition of the vibration displacement function at the cutout,the transition matrix between the two coordinate systems is constructed,and the mass and stiffness matrices are completely obtained.As a result,the calculation is simplified and the computational efficiency of the solution is improved.In this paper,numerical examples and modal experiments are presented to validate the effectiveness of the modeling methods,and parameters related to influencing factors of the rectangular plate are analyzed to study the vibration characteristics.

Unified Solution Method of Rectangular Plate Elastic Bending

The bending of rectangular plate is divided into the generalized statically determinate bending and the generalized statically indeterminate bending based on the analysis of the completeness of calculating condition at the corner point. The former can be solved directly by the equilibrium differential equation and the boundary conditions of four edges of the plate. The latter can be solved by using the superposition principle. Making use of the recommended method, the bending of the plate with all kinds of...

Computational Complex Method for Finite Elastic Plane Problem with Multiple Elliptical Holes

把多复变量应力函数和边界配点最小二乘法相结合，计算含有任意多个椭圆孔有限大小弹性板的应力场．每个孔的大小、位置为任意．板的边界由下列四种边界条件以及它们的组合所组成：１）已知Ｐｘ和Ｐｙ的应力边界，２）已知Ｖｘ和Ｖｙ的位移边界，３）已知法向位移ＶＮ和切向力ＰＴ的混合边界，４）已知法向力ＰＮ和切向位移ＶＴ的混合边界．编制了相应的ＦＯＲＴＲＡＮ程序，进行考题和算例分析，结果表明本方法行之有效．

3D elastic wave equation forward modeling based on the precise integration method

The Finite Difference （FD） method is an important method for seismic numerical simulations. It helps us understand regular patterns in seismic wave propagation, analyze seismic attributes, and interpret seismic data. However, because of its discretization, the FD method is only stable under certain conditions. The Arbitrary Difference Precise Integration （ADPI） method is based on the FD method and adopts an integration scheme in the time domain and an arbitrary difference scheme in the space domain. Therefore, the ADPI method is a semi-analytical method. In this paper, we deduce the formula for the ADPI method based on the 3D elastic equation and improve its stability. In forward modeling cases, the ADPI method was implemented in 2D and 3D elastic wave equation forward modeling. Results show that the travel time of the reflected seismic wave is accurate. Compared with the acoustic wave field, the elastic wave field contains more wave types, including PS- and PP- reflected waves, transmitted waves, and diffracted waves, which is important to interpretation of seismic data. The method can be easily applied to elastic wave equation numerical simulations for eoloical models.

ELASTIC MODULUS REDUCTION METHOD FOR LIMIT LOAD EVALUATION OF FRAME STRUCTURES

A new strategy for elastic modulus adjustment is proposed based on the element bearing ratio （EBR）,and the elastic modulus reduction method （EMRM） is proposed for limit load evaluation of frame structures. The EBR is defined employing the generalized yield criterion,and the reference EBR is determined by introducing the extrema and the degree of uniformity of EBR in the structure. The elastic modulus in the element with an EBR greater than the reference one is reduced based on the linear elastic finite element analysis and the equilibrium of strain energy. The lower-bound of limit-loads of frame structures are analyzed and the numerical example demonstrates the flexibility,accuracy and effciency of the proposed method.

Discrete element method of improved performance of railway ballast bed using elastic sleeper

With the development of high-speed and heavy-haul railway in China, problems like insufficient thickness of ballast bed and overlarge track stiffness are obvious. Ballast may break into small particles and their contact status will deteriorate under cyclic loading, resulting in ballast degradation. Discrete element method(DEM) was used to research improved performance of ballast bed using elastic sleeper. Clusters were generated by bonding spheres to model real ballasts, while broken bonds were utilized to distinguish breakage. Two kinds of ballast beds with elastic sleeper and conventional sleeper were established, respectively. After applying cyclic loading to the models, differences of mechanical properties between two models were analyzed by contrasting their dynamic behavior indexes, such as particle contact force, sleeper settlement, vibration velocity and acceleration, breakage characteristic. The results illustrate that compared with conventional sleeper, elastic sleeper increases sleeper settlement, while reduces ballast vibration and contact force between particles, which could depress ballast breakage.

BOUNDARY ELEMENT METHOD FOR MOVING AND ROLLING CONTACT OF 2D ELASTIC BODIES WITH DEFECTS

A scheme of boundary element method for moving contact of two-dimensional elastic bodies using conforming discretization is presented. Both the displacement and the traction boundary conditions are satisfied on the contacting region in the sense of discretization. An algorithm to deal with the moving of the contact boundary on a larger possible contact region is presented. The algorithm is generalized to rolling contact problem as well. Some numerical examples of moving and rolling contact of 2D elastic bodies with or without friction, including the bodies with a hole-type defect, are given to show the effectiveness and the accuracy of the presented schemes.

An improved complex variable element-free Galerkin method for two-dimensional elasticity problems

In this paper, the improved complex variable moving least-squares （ICVMLS） approximation is presented. The ICVMLS approximation has an explicit physics meaning. Compared with the complex variable moving least-squares （CVMLS） approximations presented by Cheng and Ren, the ICVMLS approximation has a great computational precision and efficiency. Based on the element-free Galerkin （EFG） method and the ICVMLS approximation, the improved complex variable element-free Galerkin （ICVEFG） method is presented for two-dimensional elasticity problems, and the corresponding formulae are obtained. Compared with the conventional EFC method, the ICVEFG method has a great computational accuracy and efficiency. For the purpose of demonstration, three selected numerical examples are solved using the ICVEFG method.

Buckling analysis of functionally graded plates partially resting on elastic foundation using the differential quadrature element method

We extend the differential quadrature element method (DQEM) to the buckling analysis of uniformly in-plane loaded functionally graded (FG) plates fully or partially resting on the Pasternak model of elastic support. Material properties of the FG plate are graded in the thickness direction and assumed to obey a power law distribution of the volume fraction of the constituents. To set up the global eigenvalue equation, the plate is divided into sub-domains or elements and the generalized differential quadrature procedure is applied to discretize the governing, boundary and compatibility equations. By assembling discrete equations at all nodal points, the weighting coefficient and force matrices are derived. To validate the accuracy of this method, the results are compared with those of the exact solution and the finite element method. At the end, the effects of different variables and local elastic support arrangements on the buckling load factor are investigated.

Numerical-experimental method for elastic parameters identification of a composite panel

A hybrid numerical-experimental approach to identify elastic modulus of a textile composite panel using vibration test data is proposed and investi- gated. Homogenization method is adopted to predict the initial values of elastic parameters of the composite, and parameter identification is transformed to an optimization problem in which the objective function is the minimization of the discrepancies between the experimental and numerical modal data. Case study is conducted employing a woven fabric reinforced composite panel. Three parameters （Ell, E22, G12） with higher sensitivities are selected to be identified. It is shown that the elastic parameters can be accurately identified from experimental modal data.

A meshless Galerkin method with moving least square approximations for infinite elastic solids

Combining moving least square approximations and boundary integral equations, a meshless Galerkin method, which is the Galerkin boundary node method （GBNM）, for twoand three-dimensional infinite elastic solid mechanics problems with traction boundary conditions is discussed. In this numerical method, the resulting formulation inherits the symmetry and positive definiteness of variational problems, and boundary conditions can be applied directly and easily. A rigorous error analysis and convergence study for both displacement and stress is presented in Sobolev spaces. The capability of this method is illustrated and assessed by some numerical examples.

STOCHASTIC BOUNDARY ELEMENT METHOD IN ELASTICITY

The stochastic boundary element method is developed to analyze elasticity problems with random material and/or geometrical parameters and ran- domly perturbed boundaries. Based on the first-order Taylor series expansion, the boundary integration equations concerning the mean and deviation of the displace- ments are derived, respectively. It is found that the randomness of material param- eters is equivalent to a random body force, so the mean and covariance matrices of unknown boundary displacements and tractions can be obtained. Furthermore, the mean and covariance of displacements and stresses at inner points can also be obtained. Numerical examples show that the proposed stochastic boundary element method gives satisfactory solutions, as compared with those obtained by theoretical analysis or other numerical methods.

3D elastic waveform modeling with an optimized equivalent staggered-grid finite-difference method

Equivalent staggered-grid(ESG) as a new family of schemes has been utilized in seismic modeling,imaging,and inversion.Traditionally,the Taylor series expansion is often applied to calculate finite-difference(FD) coefficients on spatial derivatives,but the simulation results suffer serious numerical dispersion on a large frequency zone.We develop an optimized equivalent staggered-grid(OESG) FD method that can simultaneously suppress temporal and spatial dispersion for solving the second-order system of the 3 D elastic wave equation.On the one hand,we consider the coupling relations between wave speeds and spatial derivatives in the elastic wave equation and give three sets of FD coefficients with respect to the P-wave,S-wave,and converted-wave(C-wave) terms.On the other hand,a novel plane wave solution for the 3 D elastic wave equation is derived from the matrix decomposition method to construct the time-space dispersion relations.FD coefficients of the OESG method can be acquired by solving the new dispersion equations based on the Newton iteration method.Finally,we construct a new objective function to analyze P-wave,S-wave,and C-wave dispersion concerning frequencies.The dispersion analyses show that the presented method produces less modeling errors than the traditional ESG method.The synthetic examples demonstrate the effectiveness and superiority of the presented method.

MESHLESS ANALYSIS FOR THREE-DIMENSIONAL ELASTICITY WITH SINGULAR HYBRID BOUNDARY NODE METHOD

The singular hybrid boundary node method （SHBNM） is proposed for solving three-dimensional problems in linear elasticity. The SHBNM represents a coupling between the hybrid displacement variational formulations and moving least squares （MLS） approximation. The main idea is to reduce the dimensionality of the former and keep the meshless advantage of the later. The rigid movement method was employed to solve the hyper-singular integrations. The ＇boundary layer effect＇, which is the main drawback of the original Hybrid BNM, was overcome by an adaptive integration scheme. The source points of the fundamental solution were arranged directly on the boundary. Thus the uncertain scale factor taken in the regular hybrid boundary node method （RHBNM） can be avoided. Numerical examples for some 3D elastic problems were given to show the characteristics. The computation results obtained by the present method are in excellent agreement with the analytical solution. The parameters that influence the performance of this method were studied through the numerical examples.

Element-free Galerkin method for free vibration of rectangular plates with interior elastic point supports and elastically restrained edges

The element-free Galerkin method is proposed to solve free vibration of rectangular plates with finite interior elastic point supports and elastically restrained edges.Based on the extended Hamilton＇s principle for the elastic dynamics system,the dimensionless equations of motion of rectangular plates with finite interior elastic point supports and the edge elastically restrained are established using the element-free Galerkin method.Through numerical calculation,curves of the natural frequency of thin plates with three edges simply supported and one edge elastically restrained,and three edges clamped and the other edge elastically restrained versus the spring constant,locations of elastic point support and the elastic stiffness of edge elastically restrained are obtained.Effects of elastic point supports and edge elastically restrained on the free vibration characteristics of the thin plates are analyzed.

An improved interpolating element-free Galerkin method for elasticity

Based on the improved interpolating moving least-squares （ⅡMLS） method and the Galerkin weak form, an improved interpolating element-free Galerkin （ⅡEFG） method is presented for two-dimensional elasticity problems in this paper. Compared with the interpolating moving least-squares （IMLS） method presented by Lancaster, the ⅡMLS method uses the nonsingular weight function. The number of unknown coefficients in the trial function of the ⅡMLS method is less than that of the MLS approximation and the shape function of the ⅡMLS method satisfies the property of Kronecker δ function. Thus in the ⅡEFG method, the essential boundary conditions can be applied directly and easily, then the numerical solutions can be obtained with higher precision than those obtained by the interpolating element-free Galerkin （IEFG） method. For the purposes of demonstration, four numerical examples are solved using the ⅡEFG method.

Study of elastic wave propagation in two phase anisotropic media by numerical modeling of pseudospectral method

When there exists anisotropy in underground media elastic parameters of the observed coordinate possibly do not coincide with that of the natural coordinate. According to the theory that the density of potential energy, dissipating energy is independent of the coordinate, the relationship of elastic parameters between two coordinates is derived for two-phase anisotropic media. Then, pseudospectral method to solve wave equations of two-phase anisotropic media is derived. At last, we use this method to simulate wave propagation in two-phase anisotropic media four types of waves are observed in the snapshots, i.e., fast P wave and slow P wave, fast S wave and slow S wave. Shear wave splitting, SV wave cusps and elastic wave reflection and transmission are also observed.

Elastic constants characterization on graphite at 500℃ by the virtual fields method

In this paper the elastic constants of graphite at elevated temperature were experimentally investigated by using the virtual fields method （VFM）. A new method was presented for the characterization of mechanical properties at elevated temperature. The three-point bending tests were performed on graphite materials by an universal testing machine equipped with heating fumace. Based on the heterogeneous deformation fields measured by the digital image correlation （DIC） technique, the elastic constants were then extracted by using VFM. The measurement results of the elastic constants at 500℃ were obtained. The ef- fect on the experimental results was also analyzed. The successful results verify the feasibility of using the proposed method to measure the properties of graphite at high temperature, and the proposed method is believed to have a good potential for further applications.