Mathematical modeling and simulations of stress mitigation by coating polycrystalline particles in lithium-ion batteries

A chemo-mechanical model is developed to investigate the effects on the stress development of the coating of polycrystalline Ni-rich LiNixMnyCo_(z)O_(2)(x≥0.8)(NMC)particles with poly(3,4-ethylenedioxythiophene)(PEDOT).The simulation results show that the coating of primary NMC particles significantly reduces the stress generation by efficiently accommodating the volume change associated with the lithium diffusion,and the coating layer plays roles both as a cushion against the volume change and a channel for the lithium transport,promoting the lithium distribution across the secondary particles more homogeneously.Besides,the lower stiffness,higher ionic conductivity,and larger thickness of the coating layer improve the stress mitigation.This paper provides a mathematical framework for calculating the chemo-mechanical responses of anisotropic electrode materials and fundamental insights into how the coating of NMC active particles mitigates stress levels.

Nb_(2)O_(5)对3Y-TZP陶瓷性能影响的研究

研究了Nb_(2)O_(5)的加入对3Y-TZP陶瓷性能的影响,主要包括对硬度、韧性、冲击性的影响,并且结合显微形貌以及XRD物相图谱分析出的晶轴比进行分析。结果表明,随着Nb_(2)O_(5)添加量的增加,陶瓷的韧性呈现提升趋势,硬度呈现降低趋势,强度呈现先上升后下降趋势。这一现象的产生,一方面归因于Nb_(2)O_(5)的加入让陶瓷生成异相小晶粒,进而提供异相颗粒增韧阻碍裂纹扩展;另一方面,由于Nb^(5+)的引入提高了晶轴比,从而让相变更容易发生。综上所述,Nb_(2)O_(5)的最佳添加质量分数为0.5%。

A theoretical and deep learning hybrid model for predicting surface roughness of diamond-turned polycrystalline materials

Polycrystalline materials are extensively employed in industry.Its surface roughness significantly affects the working performance.Material defects,particularly grain boundaries,have a great impact on the achieved surface roughness of polycrystalline materials.However,it is difficult to establish a purely theoretical model for surface roughness with consideration of the grain boundary effect using conventional analytical methods.In this work,a theoretical and deep learning hybrid model for predicting the surface roughness of diamond-turned polycrystalline materials is proposed.The kinematic–dynamic roughness component in relation to the tool profile duplication effect,work material plastic side flow,relative vibration between the diamond tool and workpiece,etc,is theoretically calculated.The material-defect roughness component is modeled with a cascade forward neural network.In the neural network,the ratio of maximum undeformed chip thickness to cutting edge radius RT S,work material properties(misorientation angle θ_(g) and grain size d_(g)),and spindle rotation speed n s are configured as input variables.The material-defect roughness component is set as the output variable.To validate the developed model,polycrystalline copper with a gradient distribution of grains prepared by friction stir processing is machined with various processing parameters and different diamond tools.Compared with the previously developed model,obvious improvement in the prediction accuracy is observed with this hybrid prediction model.Based on this model,the influences of different factors on the surface roughness of polycrystalline materials are discussed.The influencing mechanism of the misorientation angle and grain size is quantitatively analyzed.Two fracture modes,including transcrystalline and intercrystalline fractures at different RTS values,are observed.Meanwhile,optimal processing parameters are obtained with a simulated annealing algorithm.Cutting experiments are performed with the optimal parameters,and a flat surface finish with Sa 1.314 nm is finally achieved.The developed model and corresponding new findings in this work are beneficial for accurately predicting the surface roughness of polycrystalline materials and understanding the impacting mechanism of material defects in diamond turning.

New Vitrified Bond Diamond Grinding Wheel for Grinding the Cylinder of Polycrystalline Diamond Compacts

In this work, a kind of new vitrified bond based on Li2O-Al2O3-SiO2 glass ceramics was used to bond the diamond grains, which is made into grinding wheel and the cylindrical grinding process of polycrystalline diamond compacts （PDCs） by using the new vitrified bond diamond grinding wheel was discussed. Several factors which influence the properties of grinding wheel such as amount of vitrified bond and the kinds and amount of stuff in grinding wheel were also investigated. It was found that the new vitrified bond can firmly combine diamond grains, when there are only diamonds and vitrified bond in the structure of grinding wheel, the longevity of the grinding wheel is about 2.5-3 times as that of resin bond grinding wheel for processing PDCs. The grinding size precision of PDCs can be improved from 4-0.03 mm to 4-0.01 mm because of larger Young＇s modulus of vitrified bond than resin bond. The grinding time of a PDC product can be 1.75-2.0 min from 3.25-3.5 min, so this kind of grinding wheel can save much time for processing PDCs. Also, there is hardly noise when using this new vitrified bond diamond grinding wheel to process PDCs. The amount of vitrified bond in grinding wheel influences the longevity of grinding wheel. When the size of diamond grains is 90-107 μm, the optimal amount of vitrified bond in grinding wheel is 21% （wt pct）. When the amount of vitrified bond exceeds 21%, there are many pores in grinding block, which will decrease the longevity of grinding wheel. The existence of addition stuff such as Al2O3 or SiC can reduce the longevity of grinding wheel.

EFFECT OF MICROSTRUCTURE ON THE HARDENING AND SOFTENING BEHAVIORS OF POLYCRYSTALLINE SHAPE MEMORY ALLOYS PART Ⅰ:MICROMECHANICS CONSTITUTIVE MODELING

The effects of microstructure and its evolution on the macroscopic superelastic stress-strain response of polycrystalline Shape Memory Alloy(SMA)are studied by a microstructure-based constitutive model developed in this paper.The model is established on the following basis:(1)the transformation conditions of the unconstrained single crystal SMA microdomain(to be distinguished from the bulk single crystal),which serve as the local criterion for the derivation of overall transfor- mation yield conditions of the polycrystal;(2)the micro-to macro-transition scheme by which the connection between the polycrystal aggregates and the single crystal microdomain is established and the macroscopic transformation conditions of the polycrystal SMA are derived;(3)the quantitative incorporation of three microstruc- ture factors(i.e.,nucleation,growth and orientation distribution of martensite)into the modeling.These microstructural factors are intrinsic of specific polycrystal SMA systems and the role of each factor in the macroscopic constitutive response is quan- titatively modeled.It is demonstrated that the interplay of these factors will result in different macroscopic transformation kinematics and kinetics which are responsible for the observed macroscopic stress-strain hardening or softening response,the latter will lead to the localization and propagation of transformation bands in TiNi SMA.

MACRO SLIP THEORY OF PLASTICITY FOR POLYCRYSTALLINE SOLIDS

A macro slip theory is presented in this paper.Four independent slip systems are proposed for polycrystalline solids.Each slip system consists of a slip plane which lies on a face of the octahedron in stress space and a slip direction which is coincident with shear stress acting on the same face of the octahedron.It is proved that for proportional loading,present results are identical with the classical flow theory of plasticity. For nonproportional loading,the macro slip theory shows good predicting ability.The calculated results are in good agreement with the experimental data.

Experimental research on the residual stress of polycrystalline diamond compacts for oil drilling

Practical experiences gained in the past several years show that the thermal residual stress(TRS) is a main cause leading polycrystalline diamond compacts(PDC) to premature failure.It is the very important to measure the TRS accurately for optimizing the interface and improving the service performance of PDC.In this paper,the TRS in 1913 flat-interface PDC was measured using improved stress-release method(ISRM). The TRS on the surface of polycrystalline diamond(PCD) table was obtained,which can be used to calculate the radial thermal residual stress(RTRS) at the interface of PCD table via a refutation process.The obtained results show that there are compressive residual stress at the PCD table interface and in the most region of PCD table surface.The exception occurs near the outer diameter of the PCD table,where the PDC begins to bend and put the PCD table surface into a tension state,an undesirable state for a brittle material.The ISRM has covered the shortage existing in traditional stress-release method,in which only finite points on the surface of PCD table can be tested for one specimen and one time.Simple as the experimental procedures are,the test results are also very accurate and reliable.This method provides the theoretical and experimental basis for testing TRS of PDC accurately.

Residual stress and radial stress gradient in polycrystalline diamond compacts

The differential thermal expansion of the polycrystalline diamond layer and the tungsten carbide substrate results in large residual stresses as PDC cutters cooling after sintering.The residual stresses on the top surface of the diamond layer of PDC were measured at five points along the radial direction of PDC using X-ray Diffraction Residual Stress Instrument,thus the stresses and their radial distribution were obtained.The results show that the stresses on the diamond surface are compressive,the biggest stress appears at the central point(about 1200 MPa),and that from the center to the edge of PDC,the magnitude of the stress decreases. A finite element analysis(FEA) was made to check the validity of the testing results.The FEA modeling results were found to correlate well with the measured values.Factors leading to the deviation between XRD experimental measurements and the calculations of residual stress by FEA were also analyzed.

Different effects of grain boundary scattering on charge and heat transport in polycrystalline platinum and gold nanofilms

The in-plane electrical and thermal conductivities of several polycrystalline platinum and gold nanofilms with different thicknesses are measured in a temperature range between the boiling point of liquid nitrogen （77K） and room temperature by using the direct current heating method. The result shows that both the electrical and thermal conductivities of the nanofilms reduce greatly compared with their corresponding bulk values. However, the electrical conductivity drop is considerably greater than the thermal conductivity drop, which indicates that the influence of the internal grain boundary on heat transport is different from that of charge transport, hence leading to the violation of the Wiedemann-Franz law. We build an electron relaxation model based on Matthiessen＇s rule to analyse the thermal conductivity and employ the Mayadas ＆ Shatzkes theory to analyse the electrical conductivity. Moreover, a modified Wiedemann-Franz law is provided in this paper, the obtained results from which are in good agreement with the experimental data.

EFFECT OF MICROSTRUCTURE ON THE HARDENING AND SOFTENING BEHAVIORS OF POLYCRYSTALLINE SHAPE MEMORY ALLOYS PART Ⅱ:NUMERICAL SIMULATION UNDER AXISYMMETRICAL LOADING

Based on the microstructure-based constitutive model established in Part Ⅰ,a detailed numerical investigation on the role of each microstructure pa- rameter in the kinematical and kinetic evolution of polycrystalline SMA under ax- isymmetrical tension loading is performed.Some macroscopic constitutive features of stress-induced martensite transformation are discussed.

Enhanced thermoelectric properties of p-type polycrystalline SnSe by regulating the anisotropic crystal growth and Sn vacancy

Thermoelectric selenides have attracted more and more attentions recently.Herein,p-type Sn Se polycrystalline bulk materials with good thermoelectric properties are presented.By using the SnSe2 nanostructures synthesized via a wetchemistry route as the precursor,polycrystalline Sn Se bulk materials were successfully obtained by a combined heattreating process under reducing atmosphere and following spark plasma sintering procedure.As a reference,the Sn Se nanostructures synthesized via a wet-chemistry route were also fabricated into polycrystalline bulk materials through the same process.The thermoelectric properties of the Sn Se polycrystalline transformed from SnSe2 nanostructures indicate that the increasing of heattreating temperature could effectively decrease the electrical resistivity,whereas the decrease in Seebeck coefficient is nearly invisible.As a result,the maximum power factor is enhanced from 5.06×10^-4W/m·K^2 to 8.08×10^-4W/m·K^2 at 612℃.On the other hand,the reference sample,which was obtained by using Sn Se nanostructures as the precursor,displays very poor power factor of only 1.30×10^-4W/m·K^2 at 537℃.The x-ray diffraction（XRD）,scanning electron microscope（SEM）,x-ray fluorescence（XRF）,and Hall effect characterizations suggest that the anisotropic crystal growth and existing Sn vacancy might be responsible for the enhanced electrical transport in the polycrystalline Sn Se prepared by using SnSe2 precursor.On the other hand,the impact of heat-treating temperature on thermal conductivity is not obvious.Owing to the boosting of power factor,a high z T value of 1.07 at 612℃ is achieved.This study provides a new method to synthesize polycrystalline Sn Se and pave a way to improve the thermoelectric properties of polycrystalline bulk materials with similar layered structure.

Ultrafine polycrystalline titania nanofibers for superior sodium storage

Sodium ion batteries have a huge potential for large-scale energy storage for the low cost and abundance of sodium resources. In this work, a novel structure of ultrafine polycrystalline TiO2 nanofibers is prepared on nickel foam/carbon cloth by a simple vapor deposition method. The as-prepared TiO2 nanofibers show excellent performance when used as anodes for sodium-ion batteries. Specifically, the TiO2 nanofibers@nickel foam electrode delivers a high reversible capacity of 263.2 m Ahg^-1 at 0.2 C and maintains a considerable capacity of 144.2 m Ahg^-1 at 10 C. The TiO2 nanofibers@carbon cloth electrode also shows excellent high-rate capability, sustaining a capacity of 148 m Ahg^-1 after 20 0 0 cycles at 10 C. It is believed that the novel nanofibrous structure increases the contact area with the electrolyte and greatly shortens the sodium ion diffusion distance, and meanwhile, the polycrystalline nature of nanofibers exposes more intercalation sites for sodium storage. Furthermore, the density functional theory calculations exhibit strong ionic interactions between the exposed TiO2(101) facets and sodium ions, leading to a preferable sodiation/desodiation process. The unique structural features endow the TiO2 nanofibers electrodes great advantages in rapid sodium storage with an outstanding high-rate capability.

Studies on the polycrystalline silicon/SiO2 stack as front surface field for IBC solar cells by two-dimensional simulations

Interdigitated back contact（IBC） solar cells can achieve a very high efficiency due to its less optical losses. But IBC solar cells demand for high quality passivation of the front surface. In this paper, a polycrystalline silicon/SiO_2 stack structure as front surface field to passivate the front surface of IBC solar cells is proposed. The passivation quality of this structure is investigated by two dimensional simulations. Polycrystalline silicon layer and SiO_2 layer are optimized to get the best passivation quality of the IBC solar cell. Simulation results indicate that the doping level of polycrystalline silicon should be high enough to allow a very thin polycrystalline silicon layer to ensure an effective passivation and small optical losses at the same time. The thickness of SiO_2 should be neither too thin nor too thick, and the optimal thickness is 1.2 nm.Furthermore, the lateral transport properties of electrons are investigated, and the simulation results indicate that a high doping level and conductivity of polycrystalline silicon can improve the lateral transportation of electrons and then the cell performance.

Preparation of Polycrystalline Singe-phase K0.3MoO3 by Hot Isostatic Pressing Sintering

Nearly single-phase and polycrystalline charge-density-wave compound K0.3MoO3 have been prepared by using a simple method. In this work, K2CO3 and MoOs were used as starting materials and reacted by hot isostatic pressing （HIP） sintering. The product is nearly single phase K0.3MoO3 determined by X-ray powder diffraction （XRD） and energy dispersive spectroscopy （EDS）. Measurement of temperature dependence of resistivity reveals that the transport property of polycrystalline K0.3MoO3 obviously differs from that of single crystal due to the grain boundaries and the anisotropic structure in this kind of compound.

Kerr-lens mode-locked polycrystalline Cr:ZnS femtosecond laser pumped by a monolithic Er:YAG laser

We demonstrated a Kerr-lens mode-locked polycrystalline Cr：ZnS laser pumped by a narrow-linewidth linearpolarised monolithic Er：YAG nonplanar ring oscillator operated at 1645 nm. With a 5-mm-thick sapphire plate for intracavity dispersion compensation, a compact and stable Kerr-lens mode-locking operation was realised. The oscillator delivered 125-fs pulses at 2347 nm with an average power of 80 m W. Owing to the special polycrystalline structure of the Cr：ZnS crystal, the second to fourth harmonic generation was observed by random quasi-phase-matching.

Nanostructured Yb:GGG polycrystalline powders via gel combustion method

Gadolinium gallium gamet （GGG） nanopowders doped with ytterbium ions （Yb：GGG） were synthesized with citric acid as a fuel via gel combustion method. The optimized conditions for preparing yb^3＋：Gd3Ga5O12 nanopowders were discussed. The heat behavior, structure and morphology of powders were analyzed with thermal analysis （TG-DTA）, X-ray diffraction （XRD）, infrared spectra OR） and transmission electron microscope （TEM）. TG-DTA analysis revealed that the weight loss of the precursor occured below 800 ℃ and its crystallization temperature was 830.6℃. XRD and IR analysis showed that the precursor converted directly into pure GGG at a relatively lower temperature （900 ℃） without any other intermediate phase. The lattice constant was 1.2377 calculated by extrapolation method. TEM results indicated that the spherical powders showed good dispersity and had a relatively narrow size distribution with average particle size of approximately 40-50 ran, which was favorable for good sinterability of Yb：GGG laser ceramic.

Macroscopic damping model for structural dynamics with random polycrystalline configurations

In this paper the macroscopic damping model for dynamical behavior of the structures with random polycrystalline configurations at micro-nano scales is established. First, the global motion equation of a crystal is decomposed into a set of motion equations with independent single degree of freedom （SDOF） along normal discrete modes, and then damping behavior is introduced into each SDOF motion. Through the interpolation of discrete modes, the continuous representation of damping effects for the crystal is obtained. Second, from energy conservation law the expression of the damping coefficient is derived, and the approximate formula of damping coefficient is given. Next, the continuous damping coefficient for polycrystalline cluster is expressed, the continuous dynamical equation with damping term is obtained, and then the concrete damping coefficients for a polycrystalline Cu sample are shown. Finally, by using statistical two-scale homogenization method, the macroscopic homogenized dynamical equation containing damping term for the structures with random polycrystalline configurations at micro-nano scales is set up.

Density-dependent shock Hugoniot of polycrystalline diamond at pressures relevant to ICF

In inertial confinement fusion(ICF),polycrystalline diamond-referred to as high density carbon(HDC)-has become a promising ablator candidate.However,with smaller grain size and lower initial density,the equation of state(EOS)for HDC can deviate from that for single-crystal diamond,which could be a concern for ICF designs,but current experimental EOS studies for HDC are far from sufficient to clarify how initial density affects target compressibility.Presented here are measurements of the Hugoniot for HDC with an initial density of 3.23 g/cm^(3) at pressures of 17–26 Mbar.Combined with experimental data reported for nanocrystalline diamond(NCD),a stiffer compressibility of NCD due to lower initial density is confirmed.Two porous models are used for comparison and seem to offer better agreement compared with SESAME databases.Also,the effect of temperature on the Gruneisen parameter,which is usually neglected,might need to be considered for NCD under these conditions.The present data offer important support for EOS studies relevant to ICF and constrain the construction of wide-range EOS.

Direct Microwave Synthesis of 11-Type Fe(Te,Se) Polycrystalline Superconductors with Enhanced Critical Current Density

We report a direct microwave synthesis method for the preparation of 11-type high quality Fe(Te,Se) polycrystalline superconductors. The bulk samples are rapidly synthesized under the microwave irradiation during several minutes, with a subsequent annealing process at 400℃. The samples exhibit a nearly single phase of the tetragonal PbO-type crystal structure with minor impurities. Morphology characterization shows high density, tight grain connectivity and large grain sizes around 100 μm with small cavities inside the sample. Resistivity and magnetization measurements both show similar superconducting transitions above 14 K. The magnetic hysteresis measurements display broad and symmetric loops without magnetic background, and a high critical current density J_c about 1.2 × 10~4 A/cm^2 at 2 K and 7 T is estimated by the Bean model. Compared with the solidstate reaction synthesized samples, these superconducting bulks from microwave-assisted synthesis are possibly free of the interstitial Fe due to smaller c-axis, higher T_c in magnetic transitions, better M–H loops without magnetic background and greatly enhanced J_c, and are promising as raw materials for the non-toxic Fe-based superconducting wires for large currents and high field applications.

Effect of Incidence Angle of Magnetic Field on the Performance of a Polycrystalline Silicon Solar Cell under Multispectral Illumination

The aim of this work is to investigate, with a three-dimensional steady-state approach, the effect of the incidence angle of a magnetic field on the performance of a polycrystalline silicon solar cell under multispectral illumination. The magneto-transport and continuity equations of excess minority carriers are solved to find the expression of the density of excess minority carriers and the related electrical parameters, such as the photocurrent density, the photovoltage and the electric power, of a grain of the polycrystalline silicon solar cell. The influence of the incidence angle of the magnetic field on the diffusion coefficient, the short-circuit photocurrent density, the open-circuit photovoltage and the electric power-photovoltage is studied. Then, the curves of the electric power-photovoltage is used to find the maximum electric power allowing to calculate, according to the incidence angle of the magnetic field, the fill factor and the conversion efficiency. The study has shown that the increase of the incidence angle of the magnetic field from 0 rad to π/2 rad, can reduce the degradation of the performance of solar cells.