Geometries and electronic structures of Zr_(n)Cu(n=2–12) clusters: A joint machine-learning potential density functional theory investigation

Zr-based amorphous alloys have attracted extensive attention because of their large glassy formation ability, wide supercooled liquid region, high elasticity, and unique mechanical strength induced by their icosahedral local structures.To determine the microstructures of Zr–Cu clusters, the stable and metastable geometry of Zr_(n)Cu(n=2–12) clusters are screened out via the CALYPSO method using machine-learning potentials, and then the electronic structures are investigated using density functional theory. The results show that the Zr_(n)Cu(n ≥ 3) clusters possess three-dimensional geometries, Zr_(n)Cu(n≥9) possess cage-like geometries, and the Zr_(12)Cu cluster has icosahedral geometry. The binding energy per atom gradually gets enlarged with the increase in the size of the clusters, and Zr_(n)Cu(n=5,7,9,12) have relatively better stability than their neighbors. The magnetic moment of most Zr_(n)Cu clusters is just 1μB, and the main components of the highest occupied molecular orbitals(HOMOs) in the Zr_(12)Cu cluster come from the Zr-d state. There are hardly any localized two-center bonds, and there are about 20 σ-type delocalized three-center bonds.

Study of residual stresses and distortions from the Ti6Al4V based thinwalled geometries built using LPBF process

The current paper focuses on the prediction of residual stresses and distortions in the Laser Powder Bed Fusion(LPBF)built Ti6Al4V thin-walled geometries using Ansys Additive Print(AAP)software which employs a layer-by-layer accumulation of inherent strain to calculate the deformations.Isotropic and anisotropic strain scaling factors were calibrated initially within the APP software for the Ti6Al4V based single cantilever beam geometry.Subsequently,the numerical simulations were performed in APP software and computed the residual stresses and distortions for the varied process parameters including laser power,scan speed and hatch distance while maintaining the layer thickness constant for all the design iterations.The numerical predictions were compared;they were found to match reasonably well with the XRD measurements within the calibrated regime.

Unveiling the geometric site dependent activity of spinel Co_(3)O_(4)for electrocatalytic chlorine evolution reaction

Spinel cobalt oxide(Co_(3)O_(4)),consisting of tetrahedral Co^(2+)(CoTd)and octahedral Co^(3+)(CoOh),is considered as promising earth-abundant electrocatalyst for chlorine evolution reaction(CER).Identifying the catalytic contribution of geometric Co site in the electrocatalytic CER plays a pivotal role to precisely modulate electronic configuration of active Co sites to boost CER.Herein,combining density functional theory calculations and experiment results assisted with operando analysis,we found that the Co_(Oh) site acts as the main active site for CER in spinel Co_(3)O_(4),which shows better Cl^(-)adsorption and more moderate intermediate adsorption toward CER than CoTd site,and does not undergo redox transition under CER condition at applied potentials.Guided by above findings,the oxygen vacancies were further introduced into the Co_(3)O_(4) to precisely manipulate the electronic configuration of Co_(Oh) to boost Cl^(-)adsorption and optimize the reaction path of CER and thus to enhance the intrinsic CER activity significantly.Our work figures out the importance of geometric configuration dependent CER activity,shedding light on the rational design of advanced electrocatalysts from geometric configuration optimization at the atomic level.

Effects of Chip Geometries on Dielectrophoresis and Electrorotation Investigation

The electric fields employed for such work are generated using chips, such as planar linear interdigitated arrays or two parallel arrays. However, chip geometries usually affect the investigation of dielectrophoresis （DEP） and electrorotation （ER） significantly, and even may misdirect the theoretical prediction. In order to understand the electrodes geometries effect and provide a suitable range of parameters, three-dimensional simulations for the DEP and ER characterizations on the quadrupolar hyperbolical electrodes are carried out. Influences of the electrodes gaps, cell height, work region, energized voltage and frequencies for the DEP and ER manipulations are analyzed, and the analysis results show that the gaps of the electrodes and the cell height have enormous effects, but the work region is not so important. Moreover, depending on the theoretical analysis, ER experiments for polystyrene microspheres with the diameter of 20 ~m are carried out on two kinds of chips. The experimental results show that the microspheres rotate in the counter-field direction and the maximum rotation speed appears in the megahertz range. In addition, the experimental results are compared with the simulation results, showing that the three-dimensional simulations considering the chip geometries are more accurate than the two-dimensional predictions. This paper provides a new understanding for the theoretical predictions of DEP and ER manipulations, which decreases the difference of the theoretical and experimental results significantly, and will be significant for the lab chip research.

Springback analysis and strategy for multi-stage thin-walled parts with complex geometries

Springback of a SUS321 complex geometry part formed by the multi-stage rigid-flexible compound process was studied through numerical simulations and laboratory experiments in this work.The sensitivity analysis was provided to have an insight in the effect of the evaluated process parameters.Furthermore,in order to minimize the springback problem,an accurate springback simulation model of the part was established and validated.The effects of the element size and timesteps on springback model were further investigated.Results indicate that the custom mesh size is beneficial for the springback simulation,and the four timesteps are found suited for the springback analysis for the complex geometry part.Finally,a strategy for reducing the springback by changing the geometry of the blank is proposed.The optimal blank geometry is obtained and used for manufacturing the part.

DESIGN OF QUASI-CYCLIC LDPC CODES BASED ON EUCLIDEAN GEOMETRIES

A new method for constructing Quasi-Cyclic (QC) Low-Density Parity-Check (LDPC) codes based on Euclidean Geometry (EG) is presented. The proposed method results in a class of QC-LDPC codes with girth of at least 6 and the designed codes perform very close to the Shannon limit with iterative decoding. Simulations show that the designed QC-LDPC codes have almost the same performance with the existing EG-LDPC codes.

Bond strength improvement of GFRP rebars with different rib geometries

Based on the Canadian Standards Association (CSA) criteria,105 pullout specimens were tested to investigate the effect of different rib geometries on bond strength of glass fiber reinforced polymer (GFRP) rebars embedded in concrete. Two kinds of conventional reinforcing rebars were also studied for comparison. Each rebar was embedded in a 150 mm concrete cube,with the embedded length being four times the rebar diameter. The experimental parameters were the rebar type,rebar component,rebar diameter,rebar surface texture,rib height,rib spacing and rib width. Theoretical analysis was also carried out to explain the experimental phenomena and results. The experimental and theoretical results indicated that the bond strength of GFRP rebars was about 13%～35% lower than that of steel rebars. The bond strength and bond-slip behavior of the specially machined rebars varied with the rebar type,rebar diameter,rebar surface texture,rib height,rib spacing and rib width. Using the results,design recom-mendations were made concerning optimum rib geometries of GFRP ribbed rebars with superior bond-slip characteristics,which concluded that the optimal rib spacing of ribbed rebars is the same as the rebar diameter,and that the optimal rib height is 6% of the rebar diameter.

Multiple patterns of diblock copolymer confined in irregular geometries with soft surface

The different confinement shapes can induce the formation of various interesting and novel morphologies, which might inspire potential applications of materials. In this paper, we study the directed self-assembly of diblock copolymer confined in irregular geometries with a soft surface by using self-consistent field theory. Two types of confinement geometries are considered, namely, one is the concave pore with one groove and the other is the concave pore with two grooves. We obtain more novel and different structures which could not be produced in other two-dimensional（2D） confinements. Comparing these new structures with those obtained in regular square confinement, we find that the range of ordered lamellae is enlarged and the range of disordered structure is narrowed down under the concave pore confinement.We also compare the different structures obtained under the two types of confinement geometries, the results show that the effect of confinement would increase, which might induce the diblock copolymer to form novel structures. We construct the phase diagram as a function of the fraction of B block and the ratio of h/L of the groove. The simulation reveals that the wetting effect of brushes and the shape of confinement geometries play important roles in determining the morphologies of the system. Our results improve the applications in the directed self-assembly of diblock copolymer for fabricating the irregular structures.

Geometries, Electronic Structures, and Electron Detachment Energies of Small Boron Sulfide Anions: A Density Functional Theory Investigation

A density functional theory investigation on the geometries, electronic structures, and electron detachment energies of BS, BS2, B（BS）2 and B（BS）3 has been performed in this work. The linear ground-state structures of BS （C∞v, ^1∑^＋） and BS2^- （O∞h, ^1∑g^＋） prove to be similar to the previously reported BO and BO2 with systematically lower electron detachment energies. Small boron sulfide clusters are found to favor the formation of -B=S groups which function basically as a-radicals and dominate the ground-state structures of the systems. The perfect linear B（BS）2^-（D∞h, ^3∑g） and beautiful equilateral triangle B（BS）3^- （D3h,^2A1”） turn out to be analogous to the well-known C2v BH2 and O3h BH3, respectively. The electron affinities of BS, BS2, B（BS）2 and B（BS）3 are predicted to be 2.3, 3.69, 3.00 and 3.45 eV, respectively. The electron detachment energies calculated for BS^-, BS2^-, B（BS）2^-, and B（BS）3^- may facilitate future photoelectron spectroscopy measurements to characterize the geometrical and electronic structures of these anions.

Neutronics analysis for MSR cell with different fuel salt channel geometries

The neutronic properties of molten salt reactors(MSRs)differ from those of traditional solid fuel reactors owing to their nuclear fuel particularity.Based on the Monte-Carlo N particle transport code,the effects of the size and shape of the fuel salt channel on the neutron physics of an MSR cell are investigated systematically in this study.The results show that the infinite multiplication factor(k?)first increases and then decreases with the change in the graphite cell size under certain fuel volume fraction(FVF)conditions.For the same FVF and average chord length,when the average chord length is relatively small,the k?values for different fuel salt channel shapes agree well.When the average chord length is relatively large,the k?values for different fuel salt channel shapes differ significantly.In addition,some examples of practical applications of this study are presented,including cell selection for the core and thermal expansion displacement analysis of the cell.

Maximizing Land Use Efficiency by Intercropping Cowpea with Some Maize Cultivars under Different Maize Planting Geometries

Adjustment of planting geometry along with suitable maize cultivar can be a viable tool for maximizing land usage and net return. A two-year study was carried out at Serw Agricultural Experiments and Research Station, A.R.C., Domiate governorate, Egypt, during 2015 and 2016 seasons to evaluate intercropping cowpea with suitable maize cultivar and its planting geometry for maximizing land usage and net return. The treatments were the combinations between three maize cultivars (SC 30K08, TWC 310 and TWC 352) and three maize plant distributions (one plant/hill distanced at 25, 50 and 75 cm between hills, respectively). Ridge width with maize plant distribution formed maize planting geometry (25 cm × 140 cm, 50 cm × 140 cm and 75 cm × 140 cm). These treatments were compared in a split plot distribution in randomized complete block design with three replications. Maize cultivar SC 30K08 had the highest grain yield and its attributes compared with the other cultivars in both seasons. Also, maize planting geometry 25 cm × 140 cm resulted in the highest grain yield and its attributes compared with the other planting geometries in both seasons. Ear length, ear weight, 100-grain weight and grain yield/fad were affected significantly by maize cultivars × maize planting geometry. Intercropping cowpea with maize cultivar TWC 352 had the highest seed yield and its attributes compared with those intercropped with the other cultivars in both seasons. Also, maize planting geometry 75 cm × 140 cm resulted in the highest seed yield and its attributes through growing two cowpea rows between maize hills compared with the other maize planting geometries in both seasons. Number of pods/plant and seed yield/fad were affected significantly by maize cultivars × maize planting geometry. LER and LEC values of the intercrops were much greater than 1.00 and 0.25, respectively, for all the combinations indicating less land requirements of intercropping system than solid culture of both crops. Growing one row of maize cultivar TWC352 in both sides of bed 140 cm width with cowpea two rows in middle of the bed increased land productivity and net return compared with solid culture of maize.

Analysis of Landslide Dam Geometries

The geometry of a landslide dam is an important component of evaluating dam stability.However,the geometry of a natural dam commonly cannot be obtained immediately with field investigations due to their remote locations.A rapid evaluation model is presented to estimate the geometries of natural dams based on the slope of the stream,volume of landslides,and the properties of the deposit.The proposed model uses high resolution satellite images to determine the geometry of the landside dam.These satellite images are the basic information to a preliminary stability analysis of a natural dam.This study applies the proposed method to two case studies in Taiwan.One is the earthquakeinduced Lung-Chung landslide dam in Taitung,and the second is the rainfall-induced Shih-Wun landslide dam in Pingtung.

Modeling the Effects of Tool Shoulder and Probe Profile Geometries on Friction Stirred Aluminum Welds Using Response Surface Methodology

The present paper discusses the modeling of tool geometry effects on the friction stir aluminum welds using response surface methodology. The friction stir welding tools were designed with different shoulder and tool probe geometries based on a design matrix. The matrix for the tool designing was made for three types of tools, based on three types of probes, with three levels each for defining the shoulder surface type and probe profile geometries. Then, the effects of tool shoulder and probe geometries on friction stirred aluminum welds were experimentally investigated with respect to weld strength, weld cross section area, grain size of weld and grain size of thermo-mechanically affected zone. These effects were modeled using multiple and response surface regression analysis. The response surface regression modeling were found to be appropriate for defining the friction stir weldment characteristics.

Alignments, Topologies, Convex Geometries and Higgs Spaces

Aligned spaces generalize topological spaces and generate Higgs spaces. We give a necessary and sufficient condition for a finite aligned space to be a topological space, we prove the existence of two kinds of convex geometries, and we compare several concepts and results for arbitrary （that is, not necessarily finite） aligned, topological and Higgs spaces.

Nonorthogonal Tight-binding Study of the Geometries and Electronic Properties of Ge_n(n=2-20)Clusters

The universal parameter nonorthogonal tight binding scheme proposed by Menon and Subbaswamy was used to optimize the geometrical structures, binding energies and electron affinities of small germanium clusters Ge n ( n =2—20). A complete agreement with available ab initio results from the lowest energy structures for Ge 2—Ge 6 was obtained and reasonable structures for these clusters were predicted and compared with those of corresponding silicon clusters in the range of n =7—20 . The averaged discrepancy with experiments in binding energies for n =2—7 is about 6% and the calculated electron affinities agree well with the measured values in the range of n =2—8 as well.

A NOVEL CONSTRUCTION OF QUANTUM LDPC CODES BASED ON CYCLIC CLASSES OF LINES IN EUCLIDEAN GEOMETRIES

The dual-containing (or self-orthogonal) formalism of Calderbank-Shor-Steane (CSS) codes provides a universal connection between a classical linear code and a Quantum Error-Correcting Code (QECC). We propose a novel class of quantum Low Density Parity Check (LDPC) codes constructed from cyclic classes of lines in Euclidean Geometry (EG). The corresponding constructed parity check matrix has quasi-cyclic structure that can be encoded flexibility, and satisfies the requirement of dual-containing quantum code. Taking the advantage of quasi-cyclic structure, we use a structured approach to construct Generalized Parity Check Matrix (GPCM). This new class of quantum codes has higher code rate, more sparse check matrix, and exactly one four-cycle in each pair of two rows. Ex-perimental results show that the proposed quantum codes, such as EG(2,q)II-QECC, EG(3,q)II-QECC, have better performance than that of other methods based on EG, over the depolarizing channel and decoded with iterative decoding based on the sum-product decoding algorithm.

Numerical Prediction of Hydrodynamic Forces on A Berthed Ship Induced by A Passing Ship in Different Waterway Geometries

An investigation has been conducted to quantify the effect of waterway geometry on the form and magnitude of forces and moment experienced by a berthed ship due to a passing ship.By using the dynamic mesh technique and solving the unsteady RANS equations in conjunction with a RNG k？ε turbulence model,numerical simulation of the three-dimensional unsteady viscous flow around a passing ship and a berthed ship in different waterway geometries is conducted,and the hydrodynamic forces and moment acting on the berthed ship are calculated.The proposed method is verified by comparing the numerical results with existing empirical curves and a selection of results from model scale experiments.The calculated interaction forces and moment are presented for six different waterway geometries.The magnitude of the peak values and the form of the forces and moment on the berthed ship for different cases are investigated to assess the effect of the waterway geometry.The results of present study can provide certain guidance on safe maneuvering of a ship passing by a berthed ship.

Integrable System and Motion of Curves in Projective and Similarity Geometries

Based on the natural frame in the projective geometry, motions of curves in projective geometry are studied. It is shown that several integrable equations including Sawada-Kotera and KK equations arise from motion of plane curves in projective geometries. Motion of space curves described by acceleratlon field and governed by endowing an extra space variable in similarity geometry P^3 is also studied.

Effect of LASER on the Synthesis of Gold Nanoparticles with Reference to Geometries

Problem Statement: In the current study the effort was being made to investigate the effect of LASER light on the shape and geometries of Gold Nanoparticles. Light is an important parameter that plays significant role in the formation of nanoparticles;in this study LASER lights of selected wavelengths and colors have been used for the exposure of Gold Nanoparticles. The possibilities to manipulate the geometries of Gold Nanoparticles by altering the colors and wavelengths of LASER have been studied with reference to their efficacy against Culex quinquefasciatus. Approach: In the experimental setup four black boxes are used with no exposure to light sources. Three LASER with selected wavelengths and colors were fixed in the boxes at a specific angle, and then the nanoparticle solution was allowed to react. The micrographs of the Gold nanoparticles have been evaluated through the Transmission Electron Microscope (TEM). Results: The TEM images have shown formation of different shapes of nanoparticles due to exposure in different colors and wavelengths of LASER. Thus it explains that the wavelength and colour of the light plays a decisive role in the formation of the shapes and geometries of the nanoparticles.

Noncollinear phase-matching geometries in ultra-broadband quasi-parametric amplification

Optical parametric chirped pulse amplification(OPCPA)shows great potential in producing ultrashort high-intensity pulses because of its large gain bandwidth.Quasi-parametric chirped pulse amplification(QPCPA)may further extend the bandwidth.However,behavior of QPCPA at a limited pump intensity(e.g.,≤5 GW/cm^(2) in a nanosecond pumped QPCPA)has not yet been investigated fully.We discuss detailedly the ultra-broadband amplification and the noncollinear phasematching geometry in QPCPA,model and develop a novel noncollinear geometry in QPCPA,namely triple-wavelength phase-matching geometry,which provides two additional phase-matching points around the phase-matching point at the central wavelength.Our analysis demonstrates that the triple-wavelength phase-matching geometry can support stable,ultra-broadband amplification in QPCPA.The numerical simulation results show that ultrashort pulse with a pulse duration of 7.92 fs can be achieved in QPCPA when the pump intensity is limited to 5 GW/cm^(2),calculated using the nonlinear coefficient of YCa;O(BO;);.