Ground State Structures of Boron-Rich Rhodium Boride: An Ab Initio Study

A new phase of RhB4is predicted based on first-principles calculations. The new phase belongs to the orthorhombic Pnnm space group, named as o-RhB4, and analysis of the calculated enthalpy shows that o-RhB4belongs to the orthorhombic Pnnm space group. The calculated phonon band structure shows that the orthorhombic Pnnm o-RhB4structure is stable at ambient pressure. We expect that the phase transition can be further confirmed by experiments.

Ground-state structure determination and mechanical properties of palladium seminitride

Combining first-principles calculations with the particle swarm optimization （PSO） algorithm, we have explored the ground-state structure of Pd2N, whose structure is in debate although it is the first synthesized binary platinum group nitride. The ground-state structure is predicted to be tetragonal with space group P^-4m2, which is energetically more favorable than the previously proposed orthorhombic Co2N-type structure. The stability is confirmed by the subsequent calculations on the phonon dispersion curves and elastic constants. Furthermore, the calculated mechanical properties indicate that Pd2N has low incompressibility and is a common hard material.

The State Structure of China

ＴｈｅＳｔａｔｅＳｔｒｕｃｔｕｒｅｏｆＣｈｉｎａＣＨＩＮＡ＇ＳＣＯＮＳＴＩＴＵＴＩＯＮｓｔｉｐｕｌａｔｅｓ：＂ＴｈｅＮａｔｉｏｎａｌＰｅｏｐｌｅ＇ｓＣｏｎｇｒｅｓｓ（ＮＰＣ）ｏｆｔｈｅＰｅｏｐｌｅ＇ｓＲｅｐｕｂｌｉｃｏｆＣｈｉｎａｉｓｔｈｅｈｉｇｈｅ...

Temperature-dependent self-trapped exciton emission in Cu(I)doped zinc-based metal halides from well-resolved excited state structures

Zero-dimensional metal halides are of unique structures and tunable photoluminescence properties,showing great potential applications such as light-emitting diodes(LEDs)and sensing.Herein,we successfully synthesized Cu^(+)doped(MA)_(2)ZnCl_(4)metal halides by a slow evaporation solvent method.The introduction of Cu^(+)results in sky-blue self-trapped exciton emission in(MA)_(2)ZnCl_(4)at 486 nm at room temperature,and a photoluminescence quantum yield is as high as 54.9%.Interestingly,at low temperatures,Cu^(+)-doped(MA)_(2)ZnCl_(4)exhibits two emission peaks located at 482 and 605 nm,respectively.This temperaturedependent dual emission indicates two excited state structures that exist on the triplet excited-state potential energy surface.In addition,the temperature sensor we fitted has good performance(Sr=1.65%·K^(−1)),which is the first attempt in Cu^(+)doped Znbased metal halides.Our work enriches the family of sky-blue metal halides and provides a promising strategy for building skyblue LEDs.

The Crystal Structure Study of CaSrFe0.75Co0.75Mn0.5O6−δ by Neutron Diffraction

The crystal structure of CaSrFe0.75Co0.75Mn0.5O6−δ is investigated through neutron diffraction techniques in this study. The material is synthesized using a solid-state synthesis method at a temperature of 1200˚C. Neutron diffraction data is subjected to Rietveld refinement, and a comparative analysis with X-ray diffraction (XRD) data is performed to unravel the structural details of the material. The findings reveal that the synthesized material exhibits a cubic crystal structure with a Pm-3m phase. The neutron diffraction results offer valuable insights into the arrangement of atoms within the lattice, contributing to a comprehensive understanding of the material’s structural properties. This research enhances our knowledge of CaSrFe0.75Co0.75Mn0.5O6−δ, with potential implications for its applications in various technological and scientific domains.

Theoretical Study of Geometric Structures for Ground-state Al_nC(n=2-7) Clusters

With the aid of the molecular orbital DMol3 program,the energetics and electronic structures of several AlnC（n = 2-7） configurations have been searched and calculated by improved minimum energy paths（MEPs） by setting ＂imaging product＂.A new high symmetry,supervalence isomer of Al5C cluster,i.e.,D5h-Al5C,at the local minimum in the MEPs is detected.Several parameters,such as binding energy,HOMO-LUMO energy gap,vertical electron detachment energy and electron affinity energy,are calculated to characterize and evaluate the stability of three Al5C configurations,i.e.,D5h-Al5C,Cs-Al5C and C1-Al5C.The results show that the D5h-Al5C cluster is the ground state structure instead of Cs-Al5C.Due to the formation of many central σ bonds after polymerizing for D5h-Al5C,the decrease of the energy for HOMO orbit results in more territory for HOMO electrons of dislocation effect,then the energy difference between HOMO and LUMO is increasing to enhance the stability of molecules to produce such supervalence structure of Al5C cluster.The configuration evolution between D5h-Al5C,Cs-Al5C and C1-Al5C and the synthesis preference in the mode of Al5 ＋ C → Al5C reveals that the Cs-Al5C and C1-Al5C con-figurations are permissive to coexist with D5h-Al5C structure in energetics.

Effect and Mechanism of Solvent Properties on Solution Behavior and Films Condensed State Structure for the Semi-rigid Conjugated Polymers

Solvents have an essential association with polymer solution behavior.However,few researches have been deeply done on this respect.In recent years,our research group focus on the study on effect of solvent properties on solution behavior and film condensed state structure for semi-rigid conjugated polymer up till to apply for optoelectronic device.Herein,influence of solvent properties including solubility of solvent,aromaticity,polarity and hydrogen bonds on semi-rigid polymer chain solution behavior,i.e.,single chain conformation,chain shape,size and chains aggregated density were studied by means of static/dynamic laser light scattering(DLS/SLS)and exponential law etc.Effect of solvent properties on condensed state structure of the semi-rigid conjugated polymer film was studied by UV absorption spectroscopy,PL spectroscopy and electron microscopy etc.The essential reasons for the influence were discovered and the mechanism was revealed.It was found that solution behavior with different solvent properties had an essential physical relationship with chains condensed state structure of the semi-rigid conjugated polymers.More importantly,there was a quantitative structure-activity relationship between solution and film.The key to this relationship depended on the interaction between solvent molecules and the semi-rigid conjugated polymer chains.This interaction could also affect optoelectronic devices performance.This study is of great significance to effectively control the condensed state structure of the semirigid conjugated polymers in the process of dynamic evolution from solutions to films.It not only enriches the knowledge and understanding of both semi-rigid conjugated polymer solution behaviors and film condensed state physics based on polymer physics,but also is meaningful to practical application for conjugated polymer and other traditional polymer systems.

Based on the Second Virial Coefficient(A2)to Study Effect of the Synergistic Action of Solvent and External Electric Field on the Solution Behavior and Film's Condensed State Structure

The solventnatures are crucial to deeply reveal solution behavior of macromolecular chains,physical essence of condensed state structures formation of the film as well as the photoelectronic devices performance.Based on the second virial coefficient(A2),effect of the synergistic action of solvents and external electric field on both solution behavior and the film’s condensed state structure for the semi-rigid conjugated polymer,poly[2-methoxy-5-(2’-ethylhexoxy)-1,4-phenylvinylene](MEH-PPV)was investigated by dynamic/static light scattering,photoluminescence spectroscopy and transmission electron microscopy,etc.It was found that although the MEH-PPV solutions with different solvents(toluene,chlorobenzene,chloroform and tetrahydrofuran)all could generate a response to the external electric field,the degree of response varied significantly with the change of solvent nature.Furthermore,ordered degree of the film from the solutions was also obviously different.The essential reason for this responsive difference was firstly revealed in the research,which actually depended on the degree of interaction between the solute and solvent,and this degree of interaction could be quantitatively described by the second virial coefficient(A2).The bigger the A2,the stronger the interaction between solvent and solute in the solution,and the stronger the response to the external electric field.Further,under the induction of external electric field,chains aggregations with different sizes were formed accompanied by large-scale chains ordered structure in the solution.This ordered structure not only can effectively transfer to film prepared by the precursor solution but also is beneficial to enhance the carrier mobility and device efficiency of the photoelectronic film.

Estimation and Prediction of Bioconcentration Factors of Nonionic Organic Chemicals in Fish by Electrotopological State Indices and Structural Parameter

Based on the characteristics of atom types, Hall＇s electrotopological state indices （En） are calculated for 165 nonionic organic compounds. On the basis of the characteristics of substituent and conjugated matrix, a novel molecular structure parameter （G） is defined and calculated for 165 molecules in this paper. En and G show good structural selectivity for organic molecules. G, a satisfactory relationship between bioconcentration factor （BCF） and En, is expressed as： 1gBCF = -0.283 ＋ 1.246G ＋ 0.079E42 ＋ 0.351E9- 0.063E17 （n＇ = 122, R = 0.967, F = 425.636, s = 0.394）, which could provide estimation and prediction for the lgBCF of nonionic organic chemicals. Furthermore, the model is examined to validate overall robustness with Jackknife tests, and the independent variables in model do not exist cross correlation with VIF. All these regression results show that the new parameter G and electrotopological state index have good rationality and efficiency. It is concluded that the En and G will be used widely in quantitative structure-property/activity relationship （QSPR/QSAR） research.

Charge Density Wave States and Structural Transition in Layered Chalcogenide TaSe_(2-x)Te_x

The structural features and three-dimensional nature of the charge density wave （CDW） state of the layered chalcogenide 1T-TaSe2-xTex （0≤x≤2.0） are characterized by Cs-corrected transmission electron microscopy measurements. Notable changes of both average structure and the CDW state arising from Te substitution for Se are clearly demonstrated in samples with x〉0.3. The commensurate CDW state characterized by the known star-of-David clustering in the 1T-TaSe2 crystal becomes visibly unstable with Te substitution and vanishes when x=0.3. The 1T-TaSe2-xTex （0.3≤x≤1.3） samples generally adopt a remarkable incommensurate CDW state with monoclinic distortion, which could be fundamentally in correlation with the strong qq-dependent electron-phonon coupling-induced period-lattice-distortion as identified in TaTe22. Systematic analysis demonstrates that the occurrence of superconductivity is related to the suppression of the commensurate CDW phase and the presence of discommensuration is an evident structural feature observed in the superconducting samples.

Geometric Structures of Stable Time-Variant State Feedback Systems

A new technique for considering the stabilizing time-variant state feedback gains is proposed from the viewpoint of information geometry. First, parametrization of the set of all stabilizing time-variant state feedback gains is given. Moreover, a diffeomorphic structure between the set of stabilizing time-variant state feedback gains and the Cartesian product of positive definite matrix and skew symmetric matrix satisfying certain algebraic conditions is constructed. Furthermore, an immersion and some results about the eigenvalue locations of stable state feedback systems are derived.

Topological edge states and electronic structures of a 2D topological insulator: Single-bilayer Bi (111)

Providing the strong spin-orbital interaction, Bismuth is the key element in the family of three-dimensional topological insulators. At the same time, Bismuth itself also has very unusual behavior, existing from the thinnest unit to bulk crystals. Ultrathin Bi （111） bilayers have been theoretically proposed as a two-dimensional topological insulator. The related experimental realization achieved only recently, by growing Bi （111） ultrathin bilayers on topological insulator Bi2Te3 or Bi2Se3 substrates. In this review, we started from the growth mode of Bi （111） bilayers and reviewed our recent progress in the studies of the electronic structures and the one-dimensional topological edge states using scanning tunneling microscopy/spectroscopy （STM/STS）, angle-resolved photoemission spectroscopy （ARPES）, and first principles calculations.

The States-of-arts and Key Scientific Issues on Durability Research of Concrete Structures

Concrete has traditionally been regarded as a durable material requiring little or no maintenance. However, over the past several decades, a number of durability related problems have emerged and stimulated research into the factors relating to concrete durability globally. The challenge now facing practicing engineers is how to design and build structures that not only satisfy the specified structural requirements, but also achieve the performance levels required from a durability standpoint. Research works on concrete structural durability have been widely reported in the literature over the last several decades. In this paper, reviews of four stages of research work on durability, i e, environments, materials, components, and structures, were presented. Afterwards, the key scientific issues in this field were also pointed out.

Ba_2SbGaS_5 : Solid-state Synthesis, Crystal and Electronic Structures, and Property Characterization

Single crystal of Ba2SbGaSs has been synthesized by the high temperature solidstate reaction method. The compound crystallizes in the orthorhombic space group Pnma with a = 12.177（4）, b = 8.880（3）, c = 8.982（3） A, V= 971.4（6） A3, Z = 4, De = 4.284 g/cm3,μ = 14.487 mm-1, F（000） - 1096, the final R = 0.0171 and wR = 0.0384 for all data. The structure comprises an infinite one-dimensional 1∞[SbGaS5]4- anionic chain constructed from the GaS4 tetrahedra and the SbS5 polyhedra via sharing edge alternately. The paralleled 1∞[SbGaS5]4anionic chains engage with each other and form the two-dimensional Sb-Ga-S layer perpendicular to a-axis with the isolated Ba2＋ cations arranged between layers. The IR spectrum and the UV-Vis spectrum have been investigated. Also, the first-principles band structure and density of states calculations indicate that the compound belongs to indirect semiconductor with the band gap of 2.1 eV, which is supported by the UV-Vis diffuse reflectance results.

Characterization of Interface State Density of Ni/p-GaN Structures by Capacitance/Conductance-Voltage-Frequency Measurements

For the frequency range of I kHz-lOMHz, the interface state density of Ni contacts on p-GaN is studied using capacitance-voltage （C-V） and conductance-frequency-voltage （G-f-V） measurements at room temperature. To obtain the real capacitance and interface state density of the Ni/p-GaN structures, the effects of the series resistance （Rs） on high-frequency （SMHz） capacitance values measured at a reverse and a forward bias are investigated. The mean interface state densities obtained from the CHF-CLF capacitance and the conductance method are 2 ×1012 e V-1 cm-2 and 0.94 × 1012 eV-1 cm-2, respectively. Furthermore, the interface state density derived from the conductance method is higher than that reported from the Ni/n-GaN in the literature, which is ascribed to a poor crystal quality and to a large defect density of the Mg-doped p-GaN.

THE INFLUENCE OF HEAT TREATMENT ON STRUCTURES OF THE AGGREGATED STATE OF POLYAMIDE-1010

The structural parameters of the aggregated state of polyamide (PA)-1010 annealed at various temperatures were computed by means of the desmearing intensity from Smalt Angle X-ray Scattering (SAXS) measurements and by using the concept of the distance distribution function. The results indicated that the structural parameters of the aggregated state were strongly dependent upon heat treatment conditions and the maximum values of the structural parameters were obtained for the samples annealed at T = 175 degrees C. The particle size Z annealed at different temperature was ranged between 8.1-12.8nm, and the values of the distance distribution function P-max(Z) were obtained when Z = 4.0-6.8 nm. Using one dimension electron density correlation function (1D EDCF) method long period (L) and thickness of the lamellar (d(0)) were estimated and were found to increase with the increase of the degree of crystallinity.

Estimation Method of State-of-Charge For Lithium-ion Battery Used in Hybrid Electric Vehicles Based on Variable Structure Extended Kalman Filter

Since the main power source of hybrid electric vehicle（HEV） is supplied by the power battery,the predicted performance of power battery,especially the state-of-charge（SOC） estimation has attracted great attention in the area of HEV.However,the value of SOC estimation could not be greatly precise so that the running performance of HEV is greatly affected.A variable structure extended kalman filter（VSEKF）-based estimation method,which could be used to analyze the SOC of lithium-ion battery in the fixed driving condition,is presented.First,the general lower-order battery equivalent circuit model（GLM）,which includes column accumulation model,open circuit voltage model and the SOC output model,is established,and the off-line and online model parameters are calculated with hybrid pulse power characteristics（HPPC） test data.Next,a VSEKF estimation method of SOC,which integrates the ampere-hour（Ah） integration method and the extended Kalman filter（EKF） method,is executed with different adaptive weighting coefficients,which are determined according to the different values of open-circuit voltage obtained in the corresponding charging or discharging processes.According to the experimental analysis,the faster convergence speed and more accurate simulating results could be obtained using the VSEKF method in the running performance of HEV.The error rate of SOC estimation with the VSEKF method is focused in the range of 5% to 10% comparing with the range of 20% to 30% using the EKF method and the Ah integration method.In Summary,the accuracy of the SOC estimation in the lithium-ion battery cell and the pack of lithium-ion battery system,which is obtained utilizing the VSEKF method has been significantly improved comparing with the Ah integration method and the EKF method.The VSEKF method utilizing in the SOC estimation in the lithium-ion pack of HEV can be widely used in practical driving conditions.

Steady-State Cornering Properties of a Non-pneumatic Tire with Mechanical Elastic Structure

Mechanical elastic wheel(ME-wheel)is a new type of non-inflatable safety tyre,and the structure is significantly different from traditional pneumatic tyre.In order to investigate cornering properties of ME-wheel,experimental research on mechanics characteristics of ME-wheel under steady-state cornering conditions are carried out.The test of steady-state cornering properties of ME-wheel at different experimental parameter conditions is conducted by test bench for dynamic mechanical properties of tyre.Cornering property curves are used to analyze the steady-state cornering properties of ME-wheel,namely the variation tendency of lateral force or aligning torque with the increase of side-slip angle.Moreover,evaluation indexes for cornering properties of ME-wheel are extracted and the effect of different experimental parameters(including vertical load,friction coefficient,and speed)on cornering properties of ME-wheel is contrastively analyzed.The proposed research can provide certain reference to facilitate structure parameters and cornering properties optimizing process of ME-wheel.