Close coupling calculations for excitation partial cross sections in Ne-HF collisions

This paper reports that an exact quantum close coupling calculation is carried out for rotational excitation in Ne HF collisions on the available anisotropic potential. Partial cross sections are obtained separately at the incident energies of 48.35, 75, 120 and 150meV. The reliability of the results is demonstrated by comparison with previously published theoretical findings. Based on the calculations, the effect of the potential energy surface on the excitation partial cross sections is discussed in detail.

The stereodynamic properties of the F+HO(v,j) → HF+O reaction on^1 A' and ~3A' potential energy surfaces by quasi-classical trajectory calculations:Initial excitation effect(v=1-3, j=0 and v= 0, j=1-3)

The stereodynamic properties of the F ＋ HO （v, j） reaction are explored by quasi-classical trajectory （QCT） calculations performed on the 1At and 3At potential energy surfaces （PESs）. Based on the polarization-dependent differential cross sections （PDDCSs） and the angular distributions of the product angular momentum with the reactant at different values of initial v or j, the results show that the product scattering and product polarization have strong links with initial vibrationalrotational numbers of v and j. The significant manifestation of the normal DCSs is that the forward scattering gradually becomes predominant with the initial vibrational excitation increasing, and the scattering angle of the HF product taking place on the 3At potential energy surface is found to be more sensitive to the initial value of v. The product orientation and alignment are strongly dependent on the initial rovibrational excitation effect. With enhancement in the initial rovibrational excitation effect, there is an overall decrease in the product orientation as well as in the product alignment either perpendicular to the reagent relative velocity vector k or along the direction of the y axis, for which the initial rotational excitation effect is much more noticeable than the vibrational excitation effect. Moreover, the initial rovibrational excitation effect on the product polarization is more pronounced for the 3At potential energy surface than for the 1At potential energy surface.

A Semi-relativistic Distorted Wave Calculation of Electron Impact Excitation of Gold

A semi-relativistic distorted wave method has been developed to calculate the differential cross section(DCS)and Stokes parameters for electron impacting excitation of gold atom at 30 eV.At large angle(≥60°)our DCS results are within the experimental error limit.At small angle(≤60°)our DCS results deviate a little from the experimental data.In the whole range our DCS data are roughly the same as those of complete relativistic distorted wave(RDW)method.The P1 and P2 calculated from our semi-relativistic method both in structure and tendency are similar to those of the complete RDW method.In particularly,-P3 calculated from two kinds of relativistic methods are almost the same in magnitude and structure.The difference between our results and those of complete RDW method may come from the neglecting direct relativistic of incident electron in our calculation.By comparing the results with those of experiment and complete RDW method it is deduced that the semi-relativistic distorted wave is a convenient and reliable method.

Exploring the mechanism of a novel cationic surfactant in bastnaesite flotation via the integration of DFT calculations,in-situ AFM and electrochemistry

Effectively separating bastnaesite from calcium-bearing gangue minerals(particularly calcite)presents a formidable challenge,making the development of efficient collectors crucial.To achieve this,we have designed and synthesized a novel,highly efficient,water-soluble cationic collector,N-dodecylisopropanolamine(NDIA),for use in the bastnaesite-calcite flotation process.Density functional theory(DFT)calculations identified the amine nitrogen atom in NDIA as the site most susceptible to electrophilic attack and electron loss.By introducing an OH group into the traditional collector dodecylamine(DDA)structure,NDIA provided additional adsorption sites,enabling synergistic adsorption on the surface of bastnaesite,thereby significantly enhancing both the floatability and selectivity of these minerals.The recovery of bastnaesite was 76.02%,while the calcite was 1.26%.The NDIA markedly affected the zeta potential of bastnaesite,while its impact on calcite was relatively minor.Detailed Fourier-transform infrared spectroscopy(FTIR)and X-ray photoelectron spectroscopy(XPS)results elucidated that the―NH―and―OH groups in NDIA anchored onto the bastnaesite surface through robust electrostatic and hydrogen bonding interactions,thereby enhancing bastnaesite's affinity for NDIA.Furthermore,in situ atomic force microscopy(AFM)provided conclusive evidence of NDIA aggregation on the bastnaesite surface,improving contact angle and hydrophobicity,and significantly boosting the flotation recovery of bastnaesite.

Transformation of long-period stacking ordered structures in Mg-Gd-Y-Zn alloys upon synergistic characterization of first-principles calculation and experiment and its effects on mechanical properties

Based on experiments and first-principles calculations,the microstructures and mechanical properties of as-cast and solution treated Mg-10Gd-4Y-xZn-0.6Zr(x=0,1,2,wt.%)alloys are investigated.The transformation process of long-period stacking ordered(LPSO)structure during solidification and heat treatment and its effect on the mechanical properties of experimental alloys are discussed.Results reveal that the stacking faults and 18R LPSO phases appear in the as-cast Mg-10Gd-4Y-1Zn-0.6Zr and Mg-10Gd-4Y-2Zn-0.6Zr alloys,respectively.After solution treatment,the stacking faults and 18R LPSO phase transform into 14H LPSO phase.The Enthalpies of formation and reaction energy of 14H and 18R LPSO are calculated based on first-principles.Results show that the alloying ability of 18R is stronger than that of 14H.The reaction energies show that the 14H LPSO phase is more stable than the 18R LPSO.The elastic properties of the 14H and 18R LPSO phases are also evaluated by first-principles calculations,and the results are in good agreement with the experimental results.The precipitation of LPSO phase improves the tensile strength,yield strength and elongation of the alloy.After solution treatment,the Mg-10Gd-4Y-2Zn-0.6Zr alloy has the best mechanical properties,and its ultimate tensile strength and yield strength are 278.7 MPa and 196.4 MPa,respectively.The elongation of Mg-10Gd-4Y-2Zn-0.6Zr reaches 15.1,which is higher than that of Mg-10Gd-4Y0.6Zr alloy.The improving mechanism of elastic modulus by the LPSO phases and the influence on the alloy mechanical properties are also analyzed.

Calculation of Surface Excitation Parameters by a Monte Carlo Method

Electron inelastic mean free path （IMFP） is an important parameter for surface chemical quantification by surface electron spectroscopy techniques. It can be obtained from analysis of elastic peak electron spectroscopy （EPES） spectra measured on samples and a Monte Carlo simulation method. To obtain IMFP parameters with high accuracy, the surface excitation effect on the measured EPES spectra has to be quantified as a surface excitation parameter （SEP）, which can be calculated via a dielectric response theory. However, such calculated SEP does not include influence of elastic scattering of electrons inside samples during their incidence and emission processes, which should not be neglected simply in determining IMFP by an EPES method. In this work a Monte Carlo simulation method is employed to determine surface excitation parameter by taking account of the elastic scattering effect. The simulated SEPs for different primary energies are found to be in good agreement with the experiments particularly for larger incident or emission angles above 60° where the elastic scattering effect plays a more important role than those in smaller incident or emission angles. Based on these new SEPs, the IMFP measurement by EPES technique can provide more accurate data.

Core level excitation spectra of La and Mn ions in LaMnO3

Manganese-based perovskite is popular for research on ferromagnetic materials,and its spectroscopic studies are essential for understanding its electronic structure,dielectric,electrical,and magnetic properties.In this paper,the M-edge spectra of La ions and the M-edge,L-edge,and K-edge spectra of Mn ions in LaMnO3 are calculated by considering both the free-ion multiplet calculation and the crystal field effects.We analyze spectral shapes,identify peak origins,and estimate the oxidation states of La and Mn ions in LaMnO3 theoretically.It is concluded that La ions in LaMnO3 predominantly exist in the trivalent state,while Mn ions exist primarily in the trivalent state with a minor presence of tetravalent ions.Furthermore,the calculated spectra are in better conformity with the experimental spectra when the proportion of Mn3+is 90%and Mn4+is 10%.This article enhances our comprehension of the oxidation states of La and Mn within the crystal and also provides a valuable guidance for spectroscopic investigations of other manganates.

A Calculation of Excitation Energy of Spectator in Relativistic Nucleus-Nucleus Collisions

The excited degree of spectator in relativistic nucleus-nucleus collisions is investig-ated.The heat of friction due to the relative motion beween the participant and the spectatorand the superfluous surface energy due to the spectator deformation are calculated.

Tuning Excitation Transport in a Dissipative Rydberg Ring

We demonstrate the flexible tunability of excitation transport in Rydberg atoms,under the interplay of controlled dissipation and interaction-induced synthetic flux.Considering a minimum four-site setup,i.e.,a triangular configuration with an additional output site,we study the transport of a single excitation.

Twin-Capture Rydberg State Excitation Enhanced with Few-Cycle Laser Pulses

Quantum excitation is usually regarded as a transient process occurring instantaneously,leaving the underlying physics shrouded in mystery.Recent research shows that Rydberg-state excitation with ultrashort laser pulses can be investigated and manipulated with state-of-the-art few-cycle pulses.We theoretically find that the efficiency of Rydberg state excitation can be enhanced with a short laser pulse and modulated by varying the laser intensities.We also uncover new facets of the excitation dynamics,including the launching of an electron wave packet through strong-field ionization,the re-entry of the electron into the atomic potential and the crucial step where the electron makes a U-turn,resulting in twin captures into Rydberg orbitals.By tuning the laser intensity,we show that the excitation of the Rydberg state can be coherently controlled on a sub-optical-cycle timescale.Our work paves the way toward ultrafast control and coherent manipulation of Rydberg states,thus benefiting Rydberg-state-based quantum technology.

A Composite Ansatz for Calculation of Dynamical Structure Factor

We propose an ansatz without adjustable parameters for the calculation of a dynamical structure factor.The ansatz combines the quasi-particle Green’s function,especially the contribution from the renormalization factor,and the exchange-correlation kernel from time-dependent density functional theory together,verified for typical metals and semiconductors from a plasmon excitation regime to the Compton scattering regime.It has the capability to reconcile both small-angle and large-angle inelastic x-ray scattering(IXS)signals with muchimproved accuracy,which can be used as the theoretical base model,in inversely inferring electronic structures of condensed matter from IXS experimental signals directly.It may also be used to diagnose thermal parameters,such as temperature and density,of dense plasmas in x-ray Thomson scattering experiments.

Low-Energy Spin Excitations in Detwinned FeSe

Antiferromagnetic spin fluctuation is regarded as the leading driving force for electron pairing in high-Tc superconductors.In iron-based superconductors,spin excitations at low energy range,especially the spin-resonance mode at ER~5kBTc,are important for understanding the superconductivity.Here,we use inelastic neutron scattering(INS)to investigate the symmetry and in-plane wave-vector dependence of low-energy spin excitations in uniaxial-strain detwinned Fe Se.The low-energy spin excitations(E<10 meV)appear mainly at Q=(±1,0)in the superconducting state(T9K)and the nematic state(T90 K),confirming the constant C_(2) rotational symmetry and ruling out the C_(4) mode at E≈3 meV reported in a prior INS study.Moreover,our results reveal an isotropic spin resonance in the superconducting state,which is consistent with the s±wave pairing symmetry.At slightly higher energy,low-energy spin excitations become highly anisotropic.The full width at half maximum of spin excitations is elongated along the transverse direction.The Q-space isotropic spin resonance and highly anisotropic low-energy spin excitations could arise from dyz intra-orbital selective Fermi surface nesting between the hole pocket aroundΓpoint and the electron pockets centered at MX point.

Benchmarking calculations of excitation energies and transition properties with spectroscopic accuracy of highly charged ions used for the fusion plasma and astrophysical plasma

Atomic radiative data such as excitation energies, transition wavelengths, radiative rates, and level lifetimes with high precision are the essential parameters for the abundance analysis, simulation, and diagnostics in fusion and astrophysical plasmas. In this work, we mainly focus on reviewing our two projects performed in the past decade. One is about the ions with Z■30 that are generally of astrophysical interest, and the other one is about the highly charged krypton(Z = 36)and tungsten(Z = 74) ions that are relevant in research of magnetic confinement fusion. Two different and independent methods, namely, multiconfiguration Dirac–Hartree–Fock(MCDHF) and the relativistic many-body perturbation theory(RMBPT) are usually used in our studies. As a complement/extension to our previous works for highly charged tungsten ions with open M-shell and open N-shell, we also mainly focus on presenting and discussing our complete RMBPT and MCDHF calculations for the excitation energies, wavelengths, electric dipole(E1), magnetic dipole(M1), electric quadrupole(E2), and magnetic quadrupole(M2) transition properties, and level lifetimes for the lowest 148 levels belonging to the 3l3configurations in Al-like W61+. We also summarize the uncertainties of our systematical theoretical calculations, by cross-checking/validating our datasets from our RMBPT and MCDHF calculations, and by detailed comparisons with available accurate observations and other theoretical calculations. The data are openly available in Science Data Bank at https://doi.org/10.57760/sciencedb.10569.

Random Green's Function Method for Large-Scale Electronic Structure Calculation

We report a linear-scaling random Green's function(rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states and is efficiently calculated by projecting onto Krylov subspace. With the rGF method, the Fermi–Dirac operator can be obtained directly, avoiding the polynomial expansion to Fermi–Dirac function. To demonstrate the applicability, we implement the rGF method with the density-functional tight-binding method. It is shown that the Krylov subspace can maintain at small size for materials with different gaps at zero temperature, including H_(2)O and Si clusters. We find with a simple deflation technique that the rGF self-consistent calculation of H_(2)O clusters at T = 0 K can reach an error of~ 1 me V per H_(2)O molecule in total energy, compared to deterministic calculations. The rGF method provides an effective stochastic method for large-scale electronic structure simulation.

Low-energy inelastic electron scattering from carbon monoxide:Excitation and de-excitation of the X^(1)Σ^(+),a^(3)Π,a'^(3)∑^(+),A^(1)Π,d^(3)Δ,e^(3)∑^(-),I^(1)∑^(-)and D^(1)Δelectronic states

Cross-sections for electronic excitation and de-excitation among the ground state and lowest-lying seven electronic excited states of carbon monoxide(CO)by low-energy electron impact are computed using the R-matrix method.The excitation cross-sections from the ground state to the electronic states a^(3)Π,a'^(3)Σ^(+)+and A^(1)Πagree with previous experimental and theoretical results.In addition,the cross-sections for the I^(1)Σ^(+)-and D^(1)Δstates of CO,which will cascade to CO a'^(3)Σ^(+)+and A^(1)Πstates,are calculated.Furthermore,in contrast to the typical increase in electronic excitation cross-sections with collision energy,the de-excitation cross-sections show a negative trend with increasing energy.

Mapping the antiparallel aligned domain rotation by microwave excitation

The evolution process of magnetic domains in response to external fields is crucial for the modern understanding and application of spintronics.In this study,we investigated the domain rotation in stripe domain films of varying thicknesses by examining their response to microwave excitation in four different orientations.The resonance spectra indicate that the rotation field of stripe domain film under an applied magnetic field approaches the field where the resonance mode of sample changes.The saturation field of the stripe domain film corresponds to the field where the resonance mode disappears when measured in the stripe direction parallel to the microwave magnetic field.The results are reproducible and consistent with micromagnetic simulations,providing additional approaches and techniques for comprehending the microscopic mechanisms of magnetic domains and characterizing their rotation.

Excitation and ionization of OCS molecules in strong UV and NIR laser fields

Rydberg state excitation(RSE) is a highly non-linear physical phenomenon that is induced by the ionization of atoms or molecules in strong femtosecond laser fields. Here we observe that both parent and fragments(S, C, OC) of the triatomic molecule carbonyl sulfide(OCS) can survive strong 800 nm or 400 nm laser fields in high Rydberg states. The dependence of parent and fragment RSE yields on laser intensity and ellipticity is investigated in both laser fields, and the results are compared with those for strong-field ionization. Distinctly different tendencies for laser intensity and ellipticity are observed for fragment RSE compared with the corresponding ions. The mechanisms of RSE and strong-field ionization of OCS molecules in different laser fields are discussed based on the experimental results. Our study sheds some light on the strong-field excitation and ionization of molecules irradiated by femtosecond NIR and UV laser fields.

A new method for deriving broad-band polar motion geodetic excitations

While the geodetic excitationχ(t)of polar motion p(t)is essential to improve our understanding of global mass redistributions and relative motions with respect to the terrestrial frame,the widely adopted method to deriveχ(t)from p(t)has biases in both amplitude and phase responses.This study has developed a new simple but more accurate method based on the combination of the frequency-and time-domain Liouville's equation(FTLE).The FTLE method has been validated not only with 6-h sampled synthetic excitation series but also with daily and 6-h sampled polar motion measurements as well asχ(t)produced by the interactive webpage tool of the International Earth Rotation and Reference Systems Service(IERS).Numerical comparisons demonstrate thatχ(t)derived from the FTLE method has superior performances in both the time and frequency domains with respect to that obtained from the widely adopted method or the IERS webpage tool,provided that the input p(t)series has a length around or more than 25 years,which presents no practical limitations since the necessary polar motion data are readily available.The FTLE code is provided in the form of Mat Lab function.

Emerging perovskite materials for supercapacitors:Structure,synthesis,modification,advanced characterization,theoretical calculation and electrochemical performance

As a new generation electrode materials for energy storage,perovskites have attracted wide attention because of their unique crystal structure,reversible active sites,rich oxygen vacancies,and good stability.In this review,the design and engineering progress of perovskite materials for supercapacitors(SCs)in recent years is summarized.Specifically,the review will focus on four types of perovskites,perovskite oxides,halide perovskites,fluoride perovskites,and multi-perovskites,within the context of their intrinsic structure and corresponding electrochemical performance.A series of experimental variables,such as synthesis,crystal structure,and electrochemical reaction mechanism,will be carefully analyzed by combining various advanced characterization techniques and theoretical calculations.The applications of these materials as electrodes are then featured for various SCs.Finally,we look forward to the prospects and challenges of perovskite-type SCs electrodes,as well as the future research direction.

First Principles Calculations for Corrosion in Mg-Li-Al Alloys with Focus on Corrosion Resistance: A Comprehensive Review

This comprehensive review examines the structural,mechanical,electronic,and thermodynamic properties of Mg-Li-Al alloys,focusing on their corrosion resistance and mechanical performance enhancement.Utilizing first-principles calculations based on Density Functional Theory(DFT)and the quasi-harmonic approximation(QHA),the combined properties of the Mg-Li-Al phase are explored,revealing superior incompressibility,shear resistance,and stiffness compared to individual elements.The review highlights the brittleness of the alloy,supported by B/G ratios,Cauchy pressures,and Poisson’s ratios.Electronic structure analysis shows metallic behavior with varied covalent bonding characteristics,while Mulliken population analysis emphasizes significant electron transfer within the alloy.This paper also studied thermodynamic properties,including Debye temperature,heat capacity,enthalpy,free energy,and entropy,which are precisely examined,highlighting the Mg-Li-Al phase sensitive to thermal conductivity and thermal performance potential.Phonon density of states(PHDOS)confirms dynamic stability,while anisotropic sound velocities reveal elastic anisotropies.This comprehensive review not only consolidates the current understanding of the Mg-Li-Al alloy’s properties but also proposes innovative strategies for enhancing corrosion resistance.Among these strategies is the introduction of a corrosion barrier akin to the Mg-Li-Al network,which holds promise for advancing both the applications and performance of these alloys.This review serves as a crucial foundation for future research aimed at optimizing alloy design and processing methods.