Atomistic Simulation Study of Defect Structure of Zircon as a High-Level Nuclear Waste Host Form

A set of potential parameters for modeling zircon was obtained by atomistic simulation techniques and a reasonable structural model of zircon was established by fitting some important properties of zircon.Based on the equilibrium configuration of zircon, authors calculated the formation energies of basic point defects and intrinsic disorders. The heats of solution of substituting Pu for Zr showed that there was an immiscible gap at the composition of (Pu75%-Zr25%, in mole fraction), which suggests that the amount of Pu substituting for Zr in zircon be≤50%.

A novelty strategy induced pinning effect and defect structure in Ni-rich layered cathodes towards boosting its electrochemical performance

Layered Ni-rich transition metal oxide is treated as the most promising alternative cathode due to their high-capacity and flexible composition.However,the severe lattice strain and slow Li-ion migration kinetics severely restrict their practical application.Herein,a novelty strategy induced pinning effect and defect structure in layered Ni-rich transition metal oxide cathodes is proposed via a facile cation(iron ion)/anion(polyanion)co-doping method.Subsequently,the effects of pinning effect and defect structure on element valence state,crystal structure,morphology,lattice strain,and electrochemical performance during lithiation/delithiation are systematically explored.The detailed characterizations(soft X-ray absorption spectroscopy(sXAS),in-situ X-ray diffraction(XRD),etc.)and density functional theory(DFT)calculation demonstrate that the pinning effects built-in LiNi_(0.9)Co_(0.05)Mn_(0.05)O_(2)materials by the dual-site occupation of iron ions on lithium and transition metal sites effectively alleviate the abrupt lattice strain caused by an unfavorable phase transition and the subsequent induction of defect structures in the Li layer can greatly reduce the lithium-ion diffusion barrier.Therefore,the modified LiNi_(0.9)Co_(0.05)Mn_(0.05)O_(2)exhibits a high-capacity of 206.5 mAh g^(-1)and remarkably enhanced capacity retention of 93.9%after 100 cycles,far superior to~14.1%of the pristine cathodes.Besides,an excellent discharge capacity of 180.1 mAh g^(-1)at 10 C rate is maintained,illustrating its remarkable rate capability.This work reports a pinning effect and defect engineering method to suppress the lattice strain and alleviate lithium-ion kinetic barriers in the Ni-rich layered cathodes,providing a roadmap for understanding the fundamental mechanism of an intrinsic activity modulation and structural design of layered cathode materials.

sp^(3)-like defect structure of hetero graphene-carbon nanotubes for promoting carrier transfer and stability

Three-dimensional(3 D) hybrid of nanocarbons is a very promising way to the high-performance design of electrocatalysis materials.However,sp^(3)-like defect structure,a combination of high strength and conduction of graphene and carbon nanotubes(CNTs) is rarely reported.Herein,3 D neural-like hybrids of graphene(from reduced graphene oxide) and carbon nanotubes(CNTs) have been integrated via sp^(3)-like defect structure by a hydrothermal approach.The sp^(3)-like defect structure endows 3 D nanocarbon hybrids with an enhanced carrier transfer,high structural stability,and electrocatalytic durability.The neural-like structure is shown to demonstrate a cascade effect of charges and significant performances regarding bio-electrocatalysis and lithium-sulfur energy storage.The concept and mechanism of "sp^(3)-like defect structure" are proposed at an atomic/nanoscale to clarify the generation of rational structure as well as the cascade electron transfer.

Defected Ground Structure Multiple Input-Output Antenna For Wireless Applications

In this paper,the investigation of a novel compact 2×2,2×1,and 1×1 Ultra-Wide Band(UWB)based Multiple-Input Multiple-Output(MIMO)antenna with Defected Ground Structure(DGS)is employed.The proposed Electromagnetic Radiation Structures(ERS)is composed of multiple radiating elements.These MIMO antennas are designed and analyzed with and without DGS.The feeding is introduced by a microstrip-fed line to significantly moderate the radiating structure’s overall size,which is 60×40×1 mm.The high directivity and divergence characteristics are attained by introducing the microstripfed lines perpendicular to each other.And the projected MIMO antenna structures are compared with others by using parameters like Return Loss(RL),Voltage Standing Wave Ratio(VSWR),Radiation Pattern(RP),radiation efficiency,and directivity.The same MIMO set-up is redesigned with DGS,and the resultant parameters are compared.Finally,the Multiple Input and Multiple Output Radiating Structures with and without DGS are compared for result considerations like RL,VSWR,RP,radiation efficiency,and directivity.This projected antenna displays an omnidirectional RP with moderate gain,which is highly recommended for human healthcare applications.By introducing the defected ground structure in bottom layer the lower cut-off frequencies of 2.3,4.5 and 6.0 GHz are achieved with few biological effects on radio propagation in human body communications.The proposed design covers numerous well-known wireless standards,along with dual-function DGS slots,and it can be easily integrated into Wireless Body Area Networks(WBAN)in medical applications.This WBAN links the autonomous nodes that may be situated either in the clothes,on-body or beneath the skin of a person.This system typically advances the complete human body and the inter-connected nodes through a wireless communication channel.

An Approach to Detect Structural Development Defects in Object-Oriented Programs

Structural development defects essentially refer to code structure that violates object-oriented design principles. They make program maintenance challenging and deteriorate software quality over time. Various detection approaches, ranging from traditional heuristic algorithms to machine learning methods, are used to identify these defects. Ensemble learning methods have strengthened the detection of these defects. However, existing approaches do not simultaneously exploit the capabilities of extracting relevant features from pre-trained models and the performance of neural networks for the classification task. Therefore, our goal has been to design a model that combines a pre-trained model to extract relevant features from code excerpts through transfer learning and a bagging method with a base estimator, a dense neural network, for defect classification. To achieve this, we composed multiple samples of the same size with replacements from the imbalanced dataset MLCQ1. For all the samples, we used the CodeT5-small variant to extract features and trained a bagging method with the neural network Roberta Classification Head to classify defects based on these features. We then compared this model to RandomForest, one of the ensemble methods that yields good results. Our experiments showed that the number of base estimators to use for bagging depends on the defect to be detected. Next, we observed that it was not necessary to use a data balancing technique with our model when the imbalance rate was 23%. Finally, for blob detection, RandomForest had a median MCC value of 0.36 compared to 0.12 for our method. However, our method was predominant in Long Method detection with a median MCC value of 0.53 compared to 0.42 for RandomForest. These results suggest that the performance of ensemble methods in detecting structural development defects is dependent on specific defects.

Defect structure and electrical properties of LaSr_3Fe_3O_(10-δ)

As a mixed conductor,LaSr3Fe3O10-δ with triple layer perovskite intergrowth structure can be used as an oxygen separation membrane material and cathode material in solid oxide fuell cells.LaSr3Fe3O10-δ was synthesized via citrate acid route.Iodine titration method was used to determine the average valence of transition metal Fe and oxygen nonstoichiometry δ.Conductivities of LaSr3Fe3O10-δ were measured in the oxygen partial pressure range from 10-2×105 to 1×105 Pa,by Ac four probe method.Seebeck coefficient...

Metamaterial-Based Compact Antenna with Defected Ground Structure for 5G and Beyond

In this paper,a unit cell of a single-negative metamaterial structure loaded with a meander line and defected ground structure(DGS)is investigated as the principle radiating element of an antenna.The unit cell antenna causes even or odd mode resonances similar to the unit cell structure depending on the orientation of the microstrip feed used to excite the unit cell.However,the orientation which gives low-frequency resonance is considered here.The unit cell antenna is then loaded with a meander line which is parallel to the split bearing side and connects the other two sides orthogonal to the split bearing side.This modified structure excites another mode of resonance at high frequency when a meander line defect is loaded on the metallic ground plane.Specific parameters of the meander line structure,the DGS shape,and the unit cell are optimized to place these two resonances at different frequencies with proper frequency intervals to enhance the bandwidth.Finally,the feed is placed in an offset position for better impedance matching without affecting the bandwidth The compact dimension of the antenna is 0.25λL×0.23λL×0.02λL,whereλL is the free space wavelength with respect to the center frequency of the impedance bandwidth.The proposed antenna is fabricated and measured.Experimental results reveal that the modified design gives monopole like radiation patterns which achieves a fractional operating bandwidth of 26.6%,from 3.26 to 4.26 GHz for|S11|<−10 dB and a pick gain of 1.26 dBi is realized.In addition,the simulated and measured crosspolarization levels are both less than−15 dB in the horizontal plane.

V-Shaped Monopole Antenna with Chichena Itzia Inspired Defected Ground Structure for UWB Applications

Due to rapid growth in wireless communication technology,higher bandwidth requirement for advance telecommunication systems,capable of operating on two or higher bands with higher channel capacities and minimum distortion losses is desired.In this paper,a compact Ultra-Wideband(UWB)V-shaped monopole antenna is presented.UWB response is achieved by modifying the ground plane with Chichen Itzia inspired rectangular staircase shape.The proposed V-shaped is designed by incorporating a rectangle,and an inverted isosceles triangle using FR4 substrate.The size of the antenna is 25 mm×26 mm×1.6 mm.The proposed V-shaped monopole antenna produces bandwidth response of 3 GHz Industrial,Scientific,and Medical(ISM),Worldwide Interoperability for Microwave Access(WiMAX),(IEEE 802.11/HIPERLAN band,5G sub 6 GHz)which with an additional square cut amplified the bandwidth response up to 8 GHz ranging from 3.1 GHz to 10.6 GHz attaining UWB defined by Federal Communications Commission(FCC)with a maximum gain of 3.83 dB.The antenna is designed in Ansys HFSS.Results for key performance parameters of the antenna are presented.The measured results are in good agreement with the simulated results.Due to flat gain,uniform group delay,omni directional radiation pattern characteristics and well-matched impedance,the proposed antenna is suitable for WiMAX,ISM and heterogeneous wireless systems.

Design of low-pass filter based on a novel defected ground structure

A novel defected ground structure （DGS） for the microstrip line is proposed in this paper. The DGS lattice has more defect parameters so that it can provide better performance than the conventional dumbbell-shaped DGS. Selectivity is improved by 97.2% with a sharpness factor of 24.6%. The method is applied to the design of a low-pass filter to confirm validity of the proposed DGS.

Quantitative determination of anti-structured defects applied to alloys of a wide chemical range

Anti-structured defects bridge atom migration among heterogeneous sublattices facilitating diffusion but could also result in the collapse of ordered structure.Component distribution Ni（75）AlxV（25-x） alloys are investigated using a microscopic phase field model to illuminate relations between anti-structured defects and composition,precipitate order,precipitate type,and phase stability.The Ni（75）AlxV（25-x） alloys undergo single Ni3V（stage Ⅰ）,dual Ni3Al and Ni3V（stage Ⅱ with Ni3V prior;and stage Ⅲ with Ni3Al prior）,and single Ni3Al（stage Ⅳ） with enhanced aluminum level.For Ni3V phase,anti-structured defects（V（Ni1）,Niy,except V（Ni2）） and substitution defects（Al（Ni1）,Al（Ni2）,Alv） exhibit a positive correlation to aluminum in stage I,the positive trend becomes to negative correlation or smooth during stage Ⅱ.For Ni3 Al phase,anti-structured defects（Al（Ni）,Ni（Al）） and substitution defects（V（Ni）,V（Al）） have a positive correlation to aluminum in stage Ⅱ,but Ni（Al） goes down since stage Ⅲ and lasts to stage Ⅳ.V（Ni） and V（Al） fluctuate when Ni3Al precipitates prior,but go down drastically in stageⅣ.Precipitate type conversion of single Ni3V/dual（Ni3V＋Ni3Al） affects Ni3V defects,while dual（Ni3V＋Ni3Al）/single Ni3 Al has little effect on Ni3Al defects.Precipitate order swap occurred in the dual phase region affects on Ni3Al defects but not on Ni3V.

Structure and Magnetic Property of Amorphous Fe-Ni Particles Prepared by Mechanical Alloying

The amorphous Fe 67.5 Ni 32.5 alloy particles have been prepared by mechanical alloying (MA) process of elemental powders. The crystallization is observed at temperature around 405°C by means of differential thermal analyzer. It is found that the coercivity H C and the effective magnetic anisotropy value of amorphous phase are not far from that of crystal phase. The magnetization behavior of amorphous and nanocrystalline samples prepared by mechanical alloying and milling process are quite similar, they obey 1/H law at middle high field and 1/H 2 at higher field. The 1/H field dependence is attributed to a large number of dislocations created during MA process. The studies on the 1/H 2 field dependence reveals that magnetization of Fe Ni ultrafine particles are governed predominantly by internal stress fields induced by MA process.

Fullerenes and derivatives as electrocatalysts: Promises and challenges

Carbon-based metal-free nanomaterials are promising alternatives to precious metals as electrocatalysts of key energy storage and conversion technologies.Of paramount significance are the establishment of design principles by understanding the catalytic mechanisms and identifying the active sites.Distinct from sp2-conjugated graphene and carbon nanotube,fullerene possesses unique characteristics that are growingly being discovered and exploited by the electrocatalysis community.For instance,the well-defined atomic and molecular structures,the good electron affinity to tune the electronic structures of other substances,the intermolecular self-assembly into superlattices,and the on-demand chemical modification have endowed fullerene with incomparable advantages as electrocatalysts that are otherwise not applicable to other carbon ma-terials.As increasing studies are being reported on this intriguing topic,it is necessary to provide a state-of-the-art overview of the recent progress.This review takes such an initiative by summarizing the promises and challenges in the electrocatalytic applications of fullerene and its derivatives.The content is structured according to the composition and structure of fullerene,including intact fullerene(e.g.,fullerene composite and superlattices)and fullerene derivatives(e.g.,doped,endohedral,and disintegrated fullerene).The synthesis,characterization,catalytic mechanisms,and deficiencies of these fullerene-based materials are explicitly elaborated.We conclude it by sharing our perspectives on the key aspects that future efforts shall consider.

Mosaic Structure Evolution in GaN Films with Annealing Time Grown by Metalorganic Chemical Vapour Deposition

We investigate mosaic structure evolution of GaN films annealed for a long time at 800℃ grown on sapphire substrates by metalorganic chemical vapour deposition by high-resolution x-ray diffraction. The result show that residual stress in GaN films is relaxed by generating edge-type threading dislocations （TDs） instead of screw-type TDs. Compared to as-grown GaN films, the annealed ones have larger mean twist angles corresponding to higher density of edge-type TDs but smaller mean tilt angles corresponding to lower density of screw-type TDs films. Due to the increased edge-type TD density, the lateral coherence lengths of the annealed GaN films also decrease. The results obtained from chemical etching experiment and grazing-incidence x-ray diffraction （GIXRD） also support the proposed structure evolution.

Dislocation Structures in a BulkPb－doped Bi－SrCa－Cu－O High Temperature Superconductor

Dislocation structures in a bulk Pb-doped Bi Sr- Ca- Cu- O high temperature superconductor wereimaged. Dislocation morphologies shown by transmission electron microscopy were discussed.

TDFAD APPROACH TO HIGH TEMPERATURE DEFECT ASSESSMENT AND ITS ENGINEERING APPLICATION

From the idea of failure of defective structures at high temperature beingcontrolled by two mechanisms: fast fracture due to creep crack growth initiating at the crack tipand creep rupture on the weakened section, a time-dependent failure assessment diagram (TDFAD) isdeveloped on the basis of the time dependent crack tip parameter J integral. According to theproposed TDFAD method, detailed crack initiation and creep crack growth analysis is avoided insafety assessments of high temperature structures by performing simple calculations of stressintensity factor and limit load. To evaluate the creep toughness parameter K_(mat), three differentexpressions are suggested on the basis of experimental load-line displacement, creep crackinitiation and growth parameters as well as the isochronous stress-strain curve. The influence ofservice factors such as temperature and service-time on the proposed TDFAD is discussed by using theproperties of 2.25CrlMo steel and an example is also presented to illustrate the approach.

Simulation Analysis and Experimental Study of Defect Detection Underwater by ACFM Probe

This article studies the application of the alternating current field measurement （ACFM） method in defect detection for underwater structures. Numerical model of the ACFM system is built for structure surface defect detection in seawater environment. Finite element simulation is performed to investigate rules and characteristics of the electromagnetic signal distribution in the defected area. In respect of the simulation results, underwater artificial crack detection experiments are designed and conducted for the ACFM system. The experiment results show that the ACFM system can detect cracks in underwater structures and the detection accuracy is higher than 85%. This can meet the engineering requirement of underwater structure defect detection. The results in this article can be applied to establish technical foundation for the optimization and development of ACFM based underwater structure defects detection system.

Enhancing Photocatalytic Performance of NH 2-UIO66 by Defective Structural Engineering

NH_(2)-UIO66(NU)is a promising photocatalyst for the reduction of Cr(VI)to low-toxic Cr(III)driven by visible light under ambient conditions.However,the main limitation in this process is the ineffi cient ligand to metal charge transfer(LMCT)of photo-excited electrons,which is caused by inherent energy gap(ΔE_(LMCT)).This study synthesized the defective NU(NUXH,where X is the molar equivalent of the modulator)with reducedΔE_(LMCT)through linkers removal via acid treatment.The electronic structure of NUX-H was systematically investigated,and the results indicated that the structural defects in NUX-H strongly altered the environment of the Zr atoms.Furthermore,they substantially lowered the energy of the unoccupied d orbitals(LUMO),which was benefi cial to effi cient LMCT,resulting in an improved photocatalytic activity of NUX-H toward high-concentration(100 mg/L)Cr(VI)reduction.Compared to NU with defect-free structure,the reducing rate of Cr(VI)was increased by 47 times.This work introduced an alternative strategy in terms of designing effi cient photocatalysts for reducing Cr(VI)under ambient conditions.

Hot Spot in Materials with Structural Defects under High Shear Loading Rates

The response of three-dimensional sample of Al, containing vacancy complex, under shear loading was simulated. The molecular dynamics method was used and interaction between atoms was described on the base of pseudopotential theory Solitary waves were generated in the sample under mechanical loading. Their interaction with the vacancy complexes was shown to be able to initiate hot spot in that local region of the complexes. Some parameters of the hot spot as well as solitary waves were calculated. The initiation of the hot spot is accompanied with sufficient local structural relaxation.

Direct visualization of structural defects in 2D semiconductors

Direct visualization of the structural defects in two-dimensional(2D)semiconductors at a large scale plays a significant role in understanding their electrical/optical/magnetic properties,but is challenging.Although traditional atomic resolution imaging techniques,such as transmission electron microscopy and scanning tunneling microscopy,can directly image the structural defects,they provide only local-scale information and require complex setups.Here,we develop a simple,non-invasive wet etching method to directly visualize the structural defects in 2D semiconductors at a large scale,including both point defects and grain boundaries.Utilizing this method,we extract successfully the defects density in several different types of monolayer molybdenum disulfide samples,providing key insights into the device functions.Furthermore,the etching method we developed is anisotropic and tunable,opening up opportunities to obtain exotic edge states on demand.

Plasmon resonance coupling in strongly coupled gold nanotube arrays with structural defects

We theoretically investigate the transmission spectra and the field distributions with different defects in the gold nanotube arrays by using the finite-difference time-domain method. It is found that the optical properties of the nanotube arrays are strongly influenced by different defects. When there are no defects in the central nanotube, the values of peaks located at both sides of the photonic band gap have their maxima. Based on the distributions of electric field component Ex and the total energy distribution of the electric and the magnetic field, we show that mainly a dipole field distribution is exhibited for the plasmon mode at the long-wavelength edge of the band gap but higher order modes of the composite are excited at the short-wavelength edge of the band gap. The plasmon resonant modes can also be controlled by introducing defects.