Spectroscopy and molecule opacity investigation on excited states of SiS

The SiS molecule,which plays a significant role in space,has attracted a great deal of attention for many years.Due to complex interactions among its low-lying electronic states,precise information regarding the molecular structure of SiS is limited.To obtain accurate information about the structure of its excited states,the high-precision multireference configuration interaction(MRCI)method has been utilized.This method is used to calculate the potential energy curves(PECs)of the 18Λ–S states corresponding to the lowest dissociation limit of SiS.The core–valence correlation effect,Davidson’s correction and the scalar relativistic effect are also included to guarantee the precision of the MRCI calculation.Based on the calculated PECs,the spectroscopic constants of quasi-bound and bound electronic states are calculated and they are in accordance with previous experimental results.The transition dipole moments(TDMs)and dipole moments(DMs)are determined by the MRCI method.In addition,the abrupt variations of the DMs for the 1^(5)Σ^(+)and 2^(5)Σ^(+)states at the avoided crossing point are attributed to the variation of the electronic configuration.The opacity of SiS at a pressure of 100 atms is presented across a series of temperatures.With increasing temperature,the expanding population of excited states blurs the band boundaries.

Mutual neutralization in low-energy collisions of Na^(+)+H^(-)ions

The low-energy mutual neutralization(MN)reactions Na^(+)+H^(-)→Na(nl)+H have been studied by employing the full quantum-mechanical molecular-orbital close-coupling(QMOCC)method over a wide energy range of 10^(-3)-10^(3) e V/u.Total and state-selective cross sections have been investigated and compared with the available theoretical and experimental data,and the state-selective rate coefficients for the temperature range of 100-10000 K have been obtained.In the present work,all the necessary highly excited states are included,and the influences of rotational couplings and 10 active electrons are considered.It is found that in the energy below 10 e V/u,the Na(4s)state is the most dominant exit state with a contribution of approximately 78%to the branch fraction,which is in best agreement with the experimental data.For energies above 10 e V/u,the MN total cross section is larger than those obtained in other theoretical calculations and shows a slow decreasing trend because the main exit states change,when the energy is above 100 e V/u,the dominant exit state becomes the Na(3p)state,while the Na(4s)state becomes the third most important exit state.The datasets presented in this paper,including the potential energy curve,the radial and rotational couplings,the total and state-selective cross sections,are openly available at https://doi.org/10.57760/sciencedb.j00113.00112.

Theoretical study of electron-impact broadening for highly charged Ar XV ion lines

Spectral line widths produced by collisions between charged particles and emitters are of special interest for precise plasma spectroscopy.The highly charged Ar XV ion is demonstrated to have strong intrashell electron interactions,which manifest as an atomic system with many resonance structures,due to the quasi-degeneracy of orbital energies.In this paper we use the relativistic R-matrix method to investigate the electron-impact broadening of highly charged Ar XV ion spectral lines under the impact approximation.It is found that the results considering resonance structures are significantly different from those of the distorted wave approach.Furthermore,we propose a new empirical formula with a correction term to take into account the effect of resonances for electron-impact widths over a relatively wide range of plasma conditions.The corresponding fitting parameters of the new empirical formula for all 47 calculated transitions are also given with an estimated accuracy within 1%,which should be convenient for practical applications.The dataset that supported the findings of this study is available in Science Data Bank,with the link https://doi.org/10.57760/sciencedb.j00113.00101.

Universal Machine Learning Kohn–Sham Hamiltonian for Materials

While density functional theory(DFT)serves as a prevalent computational approach in electronic structure calculations,its computational demands and scalability limitations persist.Recently,leveraging neural networks to parameterize the Kohn-Sham DFT Hamiltonian has emerged as a promising avenue for accelerating electronic structure computations.Despite advancements,challenges such as the necessity for computing extensive DFT training data to explore each new system and the complexity of establishing accurate machine learning models for multi-elemental materials still exist.Addressing these hurdles,this study introduces a universal electronic Hamiltonian model trained on Hamiltonian matrices obtained from first-principles DFT calculations of nearly all crystal structures on the Materials Project.We demonstrate its generality in predicting electronic structures across the whole periodic table,including complex multi-elemental systems,solid-state electrolytes,Moir´e twisted bilayer heterostructure,and metal-organic frameworks.Moreover,we utilize the universal model to conduct high-throughput calculations of electronic structures for crystals in GNoME datasets,identifying 3940 crystals with direct band gaps and 5109 crystals with flat bands.By offering a reliable efficient framework for computing electronic properties,this universal Hamiltonian model lays the groundwork for advancements in diverse fields,such as easily providing a huge data set of electronic structures and also making the materials design across the whole periodic table possible.

Research on Multi-Scale Feature Fusion Network Algorithm Based on Brain Tumor Medical Image Classification

Gliomas have the highest mortality rate of all brain tumors.Correctly classifying the glioma risk period can help doctors make reasonable treatment plans and improve patients’survival rates.This paper proposes a hierarchical multi-scale attention feature fusion medical image classification network(HMAC-Net),which effectively combines global features and local features.The network framework consists of three parallel layers:The global feature extraction layer,the local feature extraction layer,and the multi-scale feature fusion layer.A linear sparse attention mechanism is designed in the global feature extraction layer to reduce information redundancy.In the local feature extraction layer,a bilateral local attention mechanism is introduced to improve the extraction of relevant information between adjacent slices.In the multi-scale feature fusion layer,a channel fusion block combining convolutional attention mechanism and residual inverse multi-layer perceptron is proposed to prevent gradient disappearance and network degradation and improve feature representation capability.The double-branch iterative multi-scale classification block is used to improve the classification performance.On the brain glioma risk grading dataset,the results of the ablation experiment and comparison experiment show that the proposed HMAC-Net has the best performance in both qualitative analysis of heat maps and quantitative analysis of evaluation indicators.On the dataset of skin cancer classification,the generalization experiment results show that the proposed HMAC-Net has a good generalization effect.

From Topological Nodal-Line Semimetals to Quantum Spin Hall Insulators in Tetragonal SnX Monolayers(X=F,Cl,Br,I)

Two-dimensional(2D)topological materials have recently garnered significant interest due to their profound physical properties and promising applications for future quantum nanoelectronics.Achieving various topological states within one type of materials is,however,seldom reported.Based on first-principles calculations and tightbinding models,we investigate topological electronic states in a novel family of 2D halogenated tetragonal stanene(T-SnX,X=F,Cl,Br,I).All the four monolayers are found to be unusual topological nodal-line semimetals(NLSs),protected by a glide mirror symmetry.When spin-orbit coupling(SOC)is turned on,T-SnF and TSnCl are still ascertained as topological NLSs due to the remaining band inversion,primarily composed of Sn pxy orbitals,while T-Sn Br and T-SnI become quantum spin Hall insulators.The phase transition is ascribed to moving up in energy of Sn s orbitals and increasing of SOC strengths.The topology origin in the materials is uniformly rationalized through elementary band representations.The robust and diverse topological states found in the 2D T-SnX monolayers position them as an excellent material platform for development of innovative topological electronics.

Dynamics and Thermodynamics of Porous HMX-like Material Under Shock

Strong shock may induce complex processes in porous materials. We use the newly developed materialpoint-method to simulate such processes in an HMX-like material. To pick out relevant information, morphological characterization is used to treat with the temperature map. Via the Minkowski funetional analysis the dynamics and thermodynamics of the shock wave reaction on porous HMX-like material are studied. The geometrical and topological properties of the ＂hot-spots＂ are revealed. Numerical results indicate that, shocks in porous materials are not simple jump states as classically viewed, but rather are a complex sequence of compressions and rarefactions. They cover a broad spectrum of states. We can use coarse-grained description to the wave series. A threshold value of temperature presents a Turing pattern dynamical procedure. A higher porosity is generally preferred when the energetic material needs a higher temperature for initiation. The technique of data analysis can be used to other physical quantities, for example, density, particle velocity, some specific stress, etc. From a series of studies along the line, one may get a large quantity of information for desiring the fabrication of material and choosing shock strength according to what needed is scattered or connected ＂hot-spots＂. PACS numbers： 05.70.Ln, 05 Key words： porous material 70.-a, 05.40.-a, 62.50.Ef shock wave, Minkowski functionals

Review of quantum collision dynamics in Debye plasmas

Hot,dense plasmas exhibit screened Coulomb interactions,resulting from the collective effects of correlated many-particle interactions.In the lowest particle correlation order(pair-wise correlations),the interaction between charged plasma particles reduces to the DebyeeHu¨ckel(Yukawa-type)potential,characterized by the Debye screening length.Due to the importance of Coulomb interaction screening in dense laboratory and astrophysical plasmas,hundreds of theoretical investigations have been carried out in the past few decades on the plasma screening effects on the electronic structure of atoms and their collision processes employing the DebyeeHu¨ckel screening model.The present article aims at providing a comprehensive review of the recent studies in atomic physics in Debye plasmas.Specifically,the work on atomic electronic structure,photon excitation and ionization,electron/positron impact excitation and ionization,and excitation,ionization and charge transfer of ion-atom/ion collisions will be reviewed.

Interaction of two edge dislocations in free-space propagation

This paper studies in detail the interaction of two edge dislocations nested in a Gaussian beam propagating in free space. It shows that in free-space propagation the edge dislocations are unstable and vanish, and two noncanonical vortices with opposite topological charge take place when off-axis distances cl and c2 of two edge dislocations are nonzero, and the condition k2w08＋ 32c1c2（w02- 2C1C2）Z2 〉 0 is fulfilled （k-wave number, w0-waist width）. A noncanonical vortex appears when one off-axis distance is zero. However, one edge dislocation is stable when two edge dislocations are perpendicular and one off-axis distance is zero. Two perpendicular edge dislocations both with zero off-axis distance are also stable. The analytical results are illustrated by numerical examples.

Phase transition and thermodynamic properties of BiFeO_3 from first-principles calculations

The first-principles projector-augmented wave method employing the quasi-harmonic Debye model,is applied to investigate the thermodynamic properties and the phase transition between the trigonal R3c structure and the orthorhombic Pnma structure.It is found that at ambient temperature,the phase transition from the trigonal R3c phase to the orthorhombic Pnma phase is a first-order antiferromagnetic-nonmagnetic and insulator-metal transition,and occurs at 10.56 GPa,which is in good agreement with experimental data.With increasing temperature,the transition pressure decreases almost linearly.Moreover,the thermodynamic properties including Grneisen parameter,heat capacity,entropy,and the dependences of thermal expansion coefficient on temperature and pressure are also obtained.

Density-functional theory study of the effect of pressure on the elastic properties of CaB_6

Under high pressure, the long believed single-phase material CaB6 was latterly discovered to have a new phase tI56. Based on the density-functional theory, the pressure effects on the structural and elastic properties of CaB6 are obtained. The calculated bulk, shear, and Young’s moduli of the recently synthesized high pressure phase tI56-CaB6 are larger than those of the low pressure phase. Moreover, the high pressure phase of CaB6 has ductile behaviors, and its ductility increases with the increase of pressure. On the contrary, the calculated results indicate that the low pressure phase of CaB6 is brittle. The calculated Debye temperature indicates that the thermal conductivity of CaB6 is not very good. Furthermore, based on the Christoffel equation, the slowness surface of the acoustic waves is obtained.

Evolution of emergent C-points,L-lines,and C-lines in free space

Polarization singularities,which emerge from the incoherent superposition of two vector electric fields with the same frequency,and their evolution in free space are studied analytically and illustrated by numerical examples.It is shown that there exist C-points,L-lines,in particular,C-lines in incoherently superimposed two-dimensional wavefields.Usually,the C-lines are unstable and disappear during the free-space propagation.The motion,pair creation-annihilation process of the emergent C-points,as well as the distortion of the L-lines may take place,and the degree of polarization of the emergent C-points varies upon propagation and may be less than 1.

Construction of surface lattice oxygen in metallic N-CuCoS1.97 porous nanowire for wearable Zn-air battery

Achieving high activity and stability oxygen evolution reaction(OER) catalysts to optimize the efficiency of metal-air battery, water splitting and other energy conversion devices, remains a formidable challenge.Herein, we demonstrate the metallic porous nanowires arrays with abundant defects via nitrogen and copper codoped CoS1.97 nanowires(N-CuCoS1.97 NWs). The N-CuCoS1.97 NWs can serve as an excellent OER self-supported electrode with an overpotential of 280 mV(j = 10 m A cm-2) and remarkable long-term stability. The X-ray absorption near-edge structure(XANES) and X-ray photoelectron spectrum(XPS) measurements confirmed the surface lattice oxygen created on the N-CuCoS1.97 NWs during OER. Then, the density function theory(DFT) results evident that lattice oxygen constructed surface of N-CuCoS1.97 NWs has more favorable OER energetic profiles and absorption for reaction intermediate. More importantly,the flexible and wearable Zn-air battery fabricated by the N-CuCoS1.97 NWs shows excellent rechargeable and mechanical stability, which can be used in portable mobile device.

Simulation Study of Shock Reaction on Porous Material

Direct modeling of porous materials under shock is a complex issue. We investigate such a system via the newly developed material-point method. The effects of shock strength and porosity size are the main concerns. For the same porosity, the effects of mean-void-size are checked. It is found that local turbulence mixing and volume dissipation are two important mechanisms for transformation of kinetic energy to heat. When the porosity is very small, the shocked portion may arrive at a dynamical steady state; the voids in the downstream portion reflect back rarefactive waves and result in slight oscillations of mean density and pressure; for the same value of porosity, a larger mean-void-size makes a higher mean temperature. When the porosity becomes large, hydrodynamic quantities vary with time during the whole shock-loading procedure： after the initial stage, the mean density and pressure decrease, but the temperature increases with a higher rate. The distributions of local density, pressure, temperature and particle-velocity are generally non-Gaussian and vary with time. The changing rates depend on the porosity value, mean-void-size and shock strength. The stronger the loaded shock, the stronger the porosity effects. This work provides a supplement to experiments for the very quick procedures and reveals more fundamental mechanisms in energy and momentum transportation.

Positron-Impact Excitation of Hydrogen Atoms in Debye Plasmas

The positron-impact excitation of hydrogen atoms embedded in plasma environments is investigated using the close-coupling approximation from the low to intermediate energy region without including any positronium formation channel, and the excitation cross sections for 1s→2s, 1s→2p and 2s→2p processes are calculated in a wide Debye parameter range. The screening interactions, described by the Debye-Hückel model, decrease the coupling matrix elements, resulting in the reduction of the excitation cross sections from a few percent to one magnitude of ten. This will alter remarkably the spectroscopy of hydrogen in intensity and position, which should be considered in the simulation and diagnostics under some specific plasma conditions.

Experimental Study on Penetration and Perforation of Laminated Kevlar

The penetration behavior and perforation characteristics of Kevlar/Epoxy laminates with various thickness in quasi-static and ballistic perforation penetrated by steel projectiles with different noses are investigated. Quasi-static tests are conducted on MTS810 testing system. The results indicate that global deformation is the major mechanism of energy absorption and woven laminates exhibit larger energy dissipation than that of angle-plied laminates. Therefore, the woven laminates have better quasi-static penetration resistance. Ballistic tests with velocity of 200-700 m/s are executed by using a powder gun with 7.62 mm barrel. Comparing ballistic experimental results with those under quasi-static condition, both the perforation performance and the failure modes are related closely to the speed of penetrator. Quite different from quasi-static tests, ballistic tests indicate that thick angle-plied laminate targets are even better than woven laminates in resisting ballistic impact. It is observed that the damage zone of the laminate is localized highly with the increasing of the impact velocity and correspondingly, the failure modes are more manifold. The shape of projectile noses affects the impact resistance of laminated Kevlar significantly in the range of velocity around the ballistic limit..

Nonradiative charge transfer in collisions of protons with rubidium atoms

The nonradiative charge-transfer cross sections for protons colliding with Rb（5s） atoms are calculated by using the quantum-mechanical molecularorbital close-coupling method in an energy range of 10-a keV-10 keV. The total and state-selective charge-transfer cross sections are in good agreement with the experimental data in the relatively low energy region. The importance of rotational coupling for chargetransfer process is stressed. Compared with the radiative charge-transfer process, nonradiative charge transfer is a dominant mechanism at energies above 15 eV. The resonance structures of state-selective charge-transfer cross sections arising from the competition among channels are analysed in detail. The radiative and nonradiative1 charge-transfer rate coefficients from low to high temperature are presented.

Lévy Stable Distribution and [0, 2] Power Law Dependence of Acoustic Absorption on Frequency in Various Lossy Media

Absorption of acoustic wave propagation in a large variety of lossy media is characterized by an empirical power law function of frequency, α0｜ω＋^Ⅳ. It has long been noted that the exponent y ranges from 0 to 2 for diverse media. Recently, the present author J. Acoust. Soc. Am. 115 （2004） 1424] developed a fractional Laplacian wave equation to accurately model the power law diss^aation, which can be further reduced to the fractional Laplacian diffusion equation. The latter is known underlying the Lévy stable distribution theory. Consequently, the parameters y is found to be the Lévy stability index, which is known to be bounded within 0 〈 y ≤2. This finding first provides a theoretical explanation of empirical observations y ∈ [0, 2]. Statistically, the frequencydependent absorption can thus be understood a Lévy stable process, where the parameter y describes the fractal nature of attenuative media.

Potential Energy Surfaces of Nitrogen Dioxide for the Ground State

The potential energy function of nitrogen dioxide with the C2v symmetry in the ground state is represented using the simplified Sorbie-Murrell many-body expansion function in terms of the symmetry of NO2. Using the potential energy function, some potential energy surfaces of NO2（C2v, X^-^2A1）, such as the bond stretching contour plot for a fixed equilibrium geometry angle θ and contour for O moving around N-O （R1）, in which R1 is fixed at the equilibrium bond length, are depicted. The potential energy surfaces are analysed. Moreover, the equilibrium parameters for NO2 with the C2v, Cs and Dsn symmetries, such as equilibrium geometry structures and energies, are calculated by the ab initio （CBS-Q） method.

Variation of Ionization Mechanisms with q in the Collision of He^2＋ with C^q＋

The ionization process in the collisions of He^2＋ with C^q＋ （q = 0-5） is investigated by using the continuum-distorted-wave eikonal-initial-state approximation. Double-differential cross sections for 1s and 2s sub-shells are obtained at the electron-ejected angle θ = 0° with the projectile energy ranging from 30keV/u to 10MeV/u. Variation of ionization mechanisms with q in C^q＋ is studied, and the dependences on the projectile energies and target sub-shells are also discussed. It is found that in the whole energy range, the absolute values of soft collision （SC） and binary encounter （BE） peaks decrease with increasing q. For the lower incident energies, the electron capture to the projectile continuum （ECC） peak decrease with increasing q as well as SC and BE peaks. For the higher incident energies （〉 1 MeV/u）, the absolute value of ECC peak increases with increasing q, so that the crossings of cross sections appear for C^q＋ with different q. This can be explained by the matching of velocities between the projectile and the electron initially bound to the target.