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.

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.

C^1 natural element method for strain gradient linear elasticity and its application to microstructures

C^1 natural element method （C^1 NEM） is applied to strain gradient linear elasticity, and size effects on mi crostructures are analyzed. The shape functions in C^1 NEM are built upon the natural neighbor interpolation （NNI）, with interpolation realized to nodal function and nodal gradient values, so that the essential boundary conditions （EBCs） can be imposed directly in a Galerkin scheme for partial differential equations （PDEs）. In the present paper, C^1 NEM for strain gradient linear elasticity is constructed, and sev- eral typical examples which have analytical solutions are presented to illustrate the effectiveness of the constructed method. In its application to microstructures, the size effects of bending stiffness and stress concentration factor （SCF） are studied for microspeciem and microgripper, respectively. It is observed that the size effects become rather strong when the width of spring for microgripper, the radius of circular perforation and the long axis of elliptical perforation for microspeciem come close to the material characteristic length scales. For the U-shaped notch, the size effects decline obviously with increasing notch radius, and decline mildly with increasing length of notch.

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.

Completeness of the system of eigenvectors of off-diagonal operator matrices and its applications in elasticity theory

This paper deals with off-diagonal operator matrices and their applications in elasticity theory. Two kinds of completeness of the system of eigenvectors are proven, in terms of those of the compositions of two block operators in the off-diagonal operator matrices. Using these results, the double eigenfunction expansion method for solving upper triangular matrix differential systems is proposed. Moreover, we apply the method to the two-dimensional elasticity problem and the problem of bending of rectangular thin plates on elastic foundation.

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.

The efficiency of direct integration methods in elastic contact-impact problems

A comparison of direct integration methods is madeand their efficiency is investigated for impact problems.New-mark,Wilson-θ,Central Difference and Houbolt Methodsare used as direct integration methods.Impact analysisincludes that of elastic and large deformation based uponupdated Lagrangian including buckling check.The resultsshow that the direct integration methods give differentresults in different contact-impact cases.

Seismic fluid identification using a nonlinear elastic impedance inversion method based on a fast Markov chain Monte Carlo method

Elastic impedance inversion with high efficiency and high stability has become one of the main directions of seismic pre-stack inversion. The nonlinear elastic impedance inversion method based on a fast Markov chain Monte Carlo （MCMC） method is proposed in this paper, combining conventional MCMC method based on global optimization with a preconditioned conjugate gradient （PCG） algorithm based on local optimization, so this method does not depend strongly on the initial model. It converges to the global optimum quickly and efficiently on the condition that effi- ciency and stability of inversion are both taken into consid- eration at the same time. The test data verify the feasibility and robustness of the method, and based on this method, we extract the effective pore-fluid bulk modulus, which is applied to reservoir fluid identification and detection, and consequently, a better result has been achieved.

Streamflow responses to climate change and LUCC in a semi-arid watershed of Chinese Loess Plateau

Climate change and Land Use/Cover Change（LUCC） have been identified as two primary factors affecting watershed hydrological regime. This study analyzed the trends of streamflow, precipitation, air temperature and potential evapotranspiration（PET） from 1962 to 2008 in the Jihe watershed in northwestern Loess Plateau of China using the Mann-Kendall test. The streamflow responses to climate change and LUCC were quantified independently by the elasticity method. The results show that the streamflow presented a dramatic decline with a turning point occurred in 1971, while the precipitation and PET did not change significantly. The results also show that the temperature rose markedly especially since 1990 s with an approximate increase of 1.74°C over the entire research period（1962–2008）. Using land use transition matrix, we found that slope cropland was significantly converted to terrace between 1970 s and 1990 s and that forest cover increased relatively significantly because of the Grain for Green Project after 2000. The streamflow reduction was predominantly caused by LUCC and its contribution reached up to 90.2%, while the contribution of climate change to streamflow decline was only 9.8%. Although the analytical results between the elasticity method and linear regression model were not satisfactorily consistent, they both indicated that LUCC（human activity） was the major factor causing streamflow decline in the Jihe watershed from 1962 to 2008.

Elastic solutions for partially embedded single piles subjected to simultaneous axial and lateral loading

In order to improve the design level of partially embedded single piles under simultaneous axial and lateral loads, the differential solutions were deduced, in which the soil was treated as an ideal, elastic, homogeneous, semi-infinite isotropic medium. A comparison was made between model test results and the obtained solutions to show their validity. The calculation results indicate that the horizontal displacement and bending moment of the pile increase with increases of the axial and lateral loads. The maximum horizontal displacement and bending moment decrease by 37.9% and 13.9%, respectively, when the elastic modulus of soil increases from 4 MPa to 20 MPa. The Poisson ratio of soil plays a marginal role in pile responses. There is a critical pile length under the ground, beyond which the pile behaves as though it was infinitely long. The presented solutions can make allowance for the continuous nature of soil, and if condition permits, they can approach exact ones.

Theoretical Research and Experimental Validation of Elastic Dynamic Load Spectra on Bogie Frame of High-speed Train

When a train runs at high speeds, the external exciting frequencies approach the natural frequencies of bogie critical components, thereby inducing strong elastic vibrations. The present international reliability test evaluation standard and design criteria of bogie frames are all based on the quasi-static deformation hypothesis. Structural fatigue damage generated by structural elastic vibrations has not yet been included. In this paper, theoretical research and experimental validation are done on elastic dynamic load spectra on bogie frame of high-speed train. The construction of the load series that correspond to elastic dynamic deformation modes is studied. The simplified form of the load series is obtained. A theory of simplified dynamic load–time histories is then deduced. Measured data from the Beijing–Shanghai Dedicated Passenger Line are introduced to derive the simplified dynamic load–time histories. The simplified dynamic discrete load spectra of bogie frame are established. Based on the damage consistency criterion and a genetic algorithm, damage consistency calibration of the simplified dynamic load spectra is finally performed. The computed result proves that the simplified load series is reasonable. The calibrated damage that corresponds to the elastic dynamic discrete load spectra can cover the actual damage at the operating conditions. The calibrated damage satisfies the safety requirement of damage consistency criterion for bogie frame. This research is helpful for investigating the standardized load spectra of bogie frame of high-speed train.

Bolt support mechanism based on elastic theory

Mechanical model of anchorage surrounding rock considering tray effect was established based on elastic theory,in order to study the mechanism of bolt supporting.Elastic solutions of normal force at point in the interior of a semi-infnite solid were obtained by means of classical displacement function method in elasticity.The factors which influence stress of bolted surrounding rock,such as the length of bolt and tray effect,were analyzed.The absolute value of stress along bolt axes decreased rapidly with an increase in radical distance and the maximum appeared near ends of bolt.With increasing radical distance,the value of radical stress changed from positive to negative roughly and then increased to zero,with maximum at the middle of bolt.The evolution of hoop stress as radical distance increasing was similar with stress along bolt axes.With an increase in depth,the radical effect ranges of all normal stress components were reduced.These suggest that the effect from tray on stress along bolt axes of bolted surrounding rock could be neglected,except near surface of surrounding rock.

PROBLEM OF THE PERIODIC WELDING OF ANISOTROPIC ELASTIC PLANE WITH DIFFERENT MATERIALS

In this paper, the problem of the periodic welding of an anisotropic elastic half_plane and a strip with different materials is studied. By means of the complex variable method for plane elasticity and the theory of boundary value problems for analytic function, the stress distribution is given in closed forms.

Fundamental Solution for Welding Problem by Two Dissimilar Isotropic Semi－Planes

A fundamental solution was obtained for an infinite plane bonded by two dissimilar isotropic semi-planes by employing plane elastic complex variable method and theory of boundary value problems for analytic functions.Fundamental solution was prepared for solving these types of problems with boundary element method.

Static loading and vertical displacement at southern Siberia

Seismic method is usually used for elastic parametric estimation. This is why this method presents dynamic parameters of Earth. Frequency seismic range changes greatly from geodynamic modelling time. Now we have opportunity to use geodesy result for some years for elastic parameters estimation. Static solution from elastic theory may be used for the interpretation of long term results. It presents static elastic parameter. The inverse problem for different types of vertical surface loading on one year period is calculated. Two cases of loading with maximal and minimal area are presented. Results are determined by space geodesy and leveling methods. Current relation between atmospheric pressure and vertical displacements was estimated at the center of Siberian Anti Cyclone with size varied from 2000 km to 3000 kin. Pressure-displacement coefficients （PDC） can be achieved by three years obser- vation （0.997 mm/mbar for NVSK GPS station）. It is used for elastic module study of geology medium with maximum thickness up to 600 km. In the context of elastic model, the modulus of rigidity is estimated to be 113 GPa. Vast expanse of anti-cyclone may relate with rheology of crust and upper mantle. Smaller size of surface loading - local loading is seasonal variation of water reservoir. Annual vertical changes were obtained by leveling near the dam of the reservoir. PDC ratio was 1.15 mm/bar for these places. In elastic theory, the Young modulus E = 80 GPa （Poisson ratio = 0.25, the modulus of rigidity - 32 GPa） was calculated by sixteen years of leveling measurements. This result can effectively be represented for upper crust. Our results were checked by solution for coseismic displacement of Chyia- Altai earthquake （Sep. 27, 2003, M = 7.3）. Coseismic results calculated by static modules agree with experimental coseismic GPS data at 10% level.

Boundary element method for calculation of elastic wave transmission in two-dimensional phononic crystals

A boundary element method(BEM) is presented to compute the transmission spectra of two-dimensional(2-D) phononic crystals of a square lattice which are finite along the x-direction and infinite along the y-direction.The cross sections of the scatterers may be circular or square.For a periodic cell,the boundary integral equations of the matrix and the scatterers are formulated.Substituting the periodic boundary conditions and the interface continuity conditions,a linear equation set is formed,from which the elastic wave transmission can be obtained.From the transmission spectra,the band gaps can be identified,which are compared with the band structures of the corresponding infinite systems.It is shown that generally the transmission spectra completely correspond to the band structures.In addition,the accuracy and the efficiency of the boundary element method are analyzed and discussed.

Stability, Accuracy and Cost of NEB and String Methods

In this paper,the zero-temperature string method and the nudged elastic band method for computing the transition paths and transition rates between metastable states are investigated.The stability,accuracy as well as computational cost of the two methods are discussed.The results are verified by numerical experiments.

Vibration characteristics and machining performance of a novel perforated ultrasonic vibration platform in the grinding of particulate-reinforced titanium matrix composites

Ultrasonic vibration-assisted grinding(UVAG)is an advanced hybrid process for the precision machining of difficult-to-cut materials.The resonator is a critical part of the UVAG system.Its performance considerably influences the vibration amplitude and resonant frequency.In this work,a novel perforated ultrasonic vibration platform resonator was developed for UVAG.The holes were evenly arranged at the top and side surfaces of the vibration platform to improve the vibration characteristics.A modified apparent elasticity method(AEM)was proposed to reveal the influence of holes on the vibration mode.The performance of the vibration platform was evaluated by the vibration tests and UVAG experiments of particulate-reinforced titanium matrix composites.Results indicate that the reasonable distribution of holes helps improve the resonant frequency and vibration mode.The modified AEM,the finite element method,and the vibration tests show a high degree of consistency for developing the perforated ultrasonic vibration platform with a maximum frequency error of 3%.The employment of ultrasonic vibration reduces the grinding force by 36%at most,thereby decreasing the machined surface defects,such as voids,cracks,and burnout.

Is the runoff coefficient increasing or decreasing after ecological restoration on China’s Loess Plateau?

The“Grain for Green”project(GGP)was launched in 1999 on China’s Loess Plateau to reduce soil erosion,which had far-reaching impacts on the local eco-hydrological processes.In this study,we use monthly runoff depth and precipitation datasets spanning 1961 to 2015 for 16 primary basins of the plateau to reveal changes in runoff generation capacity before and after the GGP.We use a Budyko-based elasticity method to calculate the runoff depth(R_(1))and runoff coefficient(C_(1))exclusively attributable to land use/cover change.Results indicate that the mean annual runoff coefficients(Co)decline by 26%—76%from the periods 1961—1999 to 2000—2015.The annual observed runoff depth(Ro)and C_(0)for 75%of basins show significant downward trends during 1961—1999;after the implementation of the GGP,both annual Ro and annual Co for over 50%of basins show upward trends.The study further finds that the increase of erosive rainfall during the period 2000-2015,whose mean increasing rate reaches 4.6 mm/year,is the main reason for the upward trends of Ro and Co.After removing the effect of precipitation variation during this period,we find that 11 out of 16 basins show decreased trends for Cj,with the downward rate between 2.4%and 6.0%per year.The reduction rate in semi-arid areas is about four times the rate in semi-humid areas.The results remind us to consider the carrying capacity of local water resources when implementing soil and water conservation measures across the Loess Plateau.

Welding Problem of Two Different OrthotropicElastic Strips

In this paper,welding problem of two orthotropic elastic strips with dissimilarmaterials is studied. By means of plane elastic complex method and theory of integralequation, a new algorithm is given, which improves the usual method of purely integraltransformation.Theoretically, the stress distribution is obtained in a closed form.