Photophysics of metal-organic frameworks:A brief overview

Metal-organic frameworks(MOFs),which are self-assembled porous coordination materials,have garnered considerable attention in the fields of optoelectronics,photovoltaic,photochemistry,and photocatalysis due to their diverse structures and excellent tunability.However,the performance of MOF-based optoelectronic applications currently falls short of the industry benchmark.To enhance the performance of MOF materials,it is imperative to undertake comprehensive investigations aimed at gaining a deeper understanding of photophysics and sequentially optimizing properties related to photocarrier transport,recombination,interaction,and transfer.By utilizing femtosecond laser pulses to excite MOFs,time-resolved optical spectroscopy offers a means to observe and characterize these ultrafast microscopic processes.This approach adds the time coordinate as a novel dimension for comprehending the interaction between light and MOFs.Accordingly,this review provides a comprehensive overview of the recent advancements in the photophysics of MOFs and additionally outlines potential avenues for exploring the time domain in the investigation of MOFs.

High photoelectric conversion efficiency and fast relaxation time of FA_(0.4)MA_(0.6)PbI_(3) applied in ultrafast modulation of terahertz waves

Active control of terahertz(THz)waves is attracting tremendous attentions in terahertz communications and active photonic devices.Perovskite,due to its excellent photoelectric conversion performance and simple manufacturing process,has emerged as a promising candidate for optoelectronic applications.However,the exploration of perovskites in optically controlled THz modulators is still limited.In this work,the photoelectric properties and carrier dynamics of FA_(0.4)MA_(0.6)PbI_(3)perovskite films were investigated by optical pumped terahertz probe(OPTP)system.The ultrafast carrier dynamics reveal that FA_(0.4)MA_(0.6)PbI_(3)thin film exhibits rapid switching and relaxation time within picosecond level,suggesting that FA_(0.4)MA_(0.6)PbI_(3)is an ideal candidate for active THz devices with ultrafast response.Furthermore,as a proof of concept,a FA_(0.4)MA_(0.6)PbI_(3)-based metadevice with integrating plasma-induced transparency(PIT)effect was fabricated to achieve ultrafast modulation of THz wave.The experimental results demonstrated that the switching time of FA_(0.4)MA_(0.6)PbI_(3)-based THz modulator is near to 3.5 ps,and the threshold of optical pump is as low as 12.7μJ cm^(-2).The simulation results attribute the mechanism of ultrafast THz modulation to photo-induced free carriers in the FA_(0.4)MA_(0.6)PbI_(3)layer,which progressively shorten the capacitive gap of PIT resonator.This study not only illuminates the potential of FA_(0.4)MA_(0.6)PbI_(3)in THz modulation,but also contributes to the field of ultrafast photonic devices.

Benchmark experiment on slab^(238)U with D-T neutrons for validation of evaluated nuclear data

A benchmark experiment on^(238)U slab samples was conducted using a deuterium-tritium neutron source at the China Institute of Atomic Energy.The leakage neutron spectra within energy levels of 0.8-16 MeV at 60°and 120°were measured using the time-of-flight method.The samples were prepared as rectangular slabs with a 30 cm square base and thicknesses of 3,6,and 9 cm.The leakage neutron spectra were also calculated using the MCNP-4C program based on the latest evaluated files of^(238)U evaluated neutron data from CENDL-3.2,ENDF/B-Ⅷ.0,JENDL-5.0,and JEFF-3.3.Based on the comparison,the deficiencies and improvements in^(238)U evaluated nuclear data were analyzed.The results showed the following.(1)The calculated results for CENDL-3.2 significantly overestimated the measurements in the energy interval of elastic scattering at 60°and 120°.(2)The calculated results of CENDL-3.2 overestimated the measurements in the energy interval of inelastic scattering at 120°.(3)The calculated results for CENDL-3.2 significantly overestimated the measurements in the 3-8.5 MeV energy interval at 60°and 120°.(4)The calculated results with JENDL-5.0 were generally consistent with the measurement results.

On the thermodynamics of plasticity during quasi-isentropic compression of metallic glass

Entropy production in quasi-isentropic compression (QIC) is critically important for understanding the properties of materials under extremeconditions. However, the origin and accurate quantification of entropy in this situation remain long-standing challenges. In this work, a framework is established for the quantification of entropy production and partition, and their relation to microstructural change in QIC. Cu50Zr50is taken as a model material, and its compression is simulated by molecular dynamics. On the basis of atomistic simulation-informed physicalproperties and free energy, the thermodynamic path is recovered, and the entropy production and its relation to microstructural change aresuccessfully quantified by the proposed framework. Contrary to intuition, entropy production during QIC of metallic glasses is relativelyinsensitive to the strain rate ˙γ when ˙γ ranges from 7.5 × 10^(8) to 2 × 10^(9)/s, which are values reachable in QIC experiments, with a magnitudeof the order of 10^(−2)kB/atom per GPa. However, when ˙γ is extremely high (>2 × 10^(9)/s), a notable increase in entropy production rate with˙γ is observed. The Taylor–Quinney factor is found to vary with strain but not with strain rate in the simulated regime. It is demonstrated thatentropy production is dominated by the configurational part, compared with the vibrational part. In the rate-insensitive regime, the increase inconfigurational entropy exhibits a linear relation to the Shannon-entropic quantification of microstructural change, and a stretched exponential relation to the Taylor–Quinney factor. The quantification of entropy is expected to provide thermodynamic insights into the fundamentalrelation between microstructure evolution and plastic dissipation.

Enhanced soft magnetic properties of SiO_(2)-coated FeSiCr magnetic powder cores by particle size effect

It has been known that metal FeSiCr powders with large average particle sizes have been typically employed to prepare magnetic powder cores(SMCs),with few studies reported on the influence of magnetic properties for original powders with various average particle sizes less than 10m.In this work,SiO_(2)-coated FeSiCr SMCs with different small particle sizes were synthesized using the sol-gel process.The contribution of SiO_(2)coating amount and voids to the soft magnetic properties was elaborated.The mechanism was revealed such that smaller particle sizes with less voids could be beneficial for reducing core loss in the SMCs.By optimizing the core structure,permeability and magnetic loss of 26 and 262 kW/cm^(3)at 100 kHz and 50 mT were achieved at a particle size of 4.8m and ethyl orthosilicate addition of 0.1 mL/g.The best DC stacking performance,reaching 87%,was observed at an ethyl orthosilicate addition rate of 0.25 mL/g under 100 Oe.Compared to other soft magnetic composites(SMCs),the FeSiCr/SiO_(2)SMCs exhibit significantly reduced magnetic loss.It further reduces the magnetic loss of the powder core,providing a new strategy for applications of SMCs at high frequencies.

Study on damage mechanism and damage distribution of the rear plate under impact of debris cloud

The debris cloud generated by the hypervelocity impact(HVI)of orbiting space debris directly threatens the spacecraft.A full understanding of the damage mechanism of rear plate is useful for the optimal design of protective structures.In this study,the hypervelocity yaw impact of a cylindrical aluminum projectile on a double-layer aluminum plate is simulated by the FE-SPH adaptive method,and the damage process of the rear plate under the impact of the debris cloud is analyzed based on the debris cloud structure.The damage process can be divided into the main impact stage of the debris cloud and the structural response of the rear plate.The main impact stage lasts a short time and is the basis of the rear plate damage.In the stage of structure response,the continuous deformation and inertial motion of the rear plate dominate the perforation of the rear plate.We further analyze the damage mechanism and damage distribution characteristics of the rear plate in detail.Moreover,the connection between velocity space and position space of the debris cloud is established,which promotes the general analysis of the damage law of debris cloud.Based on the relationship,the features of typical damage areas are identified by the localized fine analysis.Both the cumulative effect and structural response cause the perforation of rear plate;in the non-perforated area,cratering by the impact of hazardous fragments is the main damage mode of the rear plate.

First-principles study of structural and electronic properties of multiferroic oxide Mn_(3)TeO_(6) under high pressure

Mn_(3)TeO_(6)(MTO) has been experimentally found to adopt a P2_(1)/In structure under high pressure,which exhibits a significantly smaller band gap compared to the atmospheric R3 phase.In this study,we systematically investigate the magnetism,structural phase transition,and electronic properties of MTO under high pressure through first-principles calculations.Both R3 and P2_(1)/n phases of MTO are antiferromagnetic at zero temperature.The R3 phase transforms to the P2_(1)/n phase at 7.5 8 GPa,accompanied by a considerable volume collapse of about 6.47%.Employing the accurate method that combines DFT+U/and GW,the calculated band gap of R3 phase at zero pressure is very close to the experimental values,while that of the P2_(1)/n phase is significantly overestimated.The main reason for this difference is that the experimental study incorrectly used the Kubelka-Munk plot for the indirect band gap to obtain the band gap of the P2_(1)/n phase instead of the Kubelka-Munk plot for the direct band gap.Furthermore,our study reveals that the transition from the R3 phase to the P2_(1)/n phase is accompanied by a slight reduction in the band gap.

In situ observation of the phase transformation kinetics of bismuth during shock release

A time-resolved x-ray diffraction technique is employed to monitor the structural transformation of laser-shocked bismuth.Results reveal a retarded transformation from the shock-induced Bi-Ⅴphase to a metastable Bi-Ⅳphase during the shock release,instead of the thermodynamically stable Bi-Ⅲphase.The emergence of the metastable Bi-Ⅳphase is understood by the competitive interplay between two transformation pathways towards the Bi-Ⅳand Bi-Ⅲ,respectively.The former is more rapid than the latter because the Bi-Ⅴto B-Ⅳtransformation is driven by interaction between the closest atoms while the Bi-Ⅴto B-Ⅲtransformation requires interaction between the second-closest atoms.The nucleation time for the Bi-Ⅴto Bi-Ⅳtransformation is determined to be 5.1±0.9 ns according to a classical nucleation model.This observation demonstrates the importance of the formation of the transient metastable phases,which can change the phase transformation pathway in a dynamic process.

Direct visualization of laser-driven dynamic fragmentation in tin by in situ x-ray diffraction

We present a novel method for investigating laser-driven dynamic fragmentation in tin using in situ X-ray diffraction.Our experimental results demonstrate the feasibility of the method for simultaneously identifying the phase and temperature of fragments through analysis of the diffraction pattern.Surprisingly,we observe a deviation from the widely accepted isentropic release assumption,with the temperature of the fragments being found to be more than 100 K higher than expected,owing to the release of plastic work during dynamic fragmentation.Our findings are further verified through extensive large-scale molecular dynamics simulations,in which strain energies are found to be transferred into thermal energies during the nucleation and growth of voids,leading to an increase in temperature.Our findings thus provide crucial insights into the impact-driven dynamic fragmentation phenomenon and reveal the significant influence of plastic work on material response during shock release.

Mechanical responses and crystal plasticity model of CoCrNi medium-entropy alloy under ramp wave compression

It is of substantial scientific significance and practical value to reveal and understand the multiscale mechanical properties and intrinsic mechanisms of medium-entropy alloys(MEAs)under high strain rates and pressures.In this study,the mechanical responses and deformation mechanisms of an equiatomic CoCrNi MEA are investigated utilizing magnetically driven ramp wave compression(RWC)with a strain rate of 105 s^(−1).The CoCrNi MEA demonstrates excellent dynamic mechanical responses and yield strength under RWC compared with other advanced materials.Multiscale characterizations reveal that grain refinement and abundant micromechanisms,including dislocation slip,stacking faults,nanotwin network,and Lomer–Cottrell locks,collectively contribute to its excellent performance during RWC.Furthermore,dense deformation twins and shear bands intersect,forming a weave-like microstructure that can disperse deformation and enhance plasticity.On the basis of these observations,we develop a modified crystal plasticity model with coupled dislocation and twinning mechanisms,providing a relatively accurate quantitative description of the multiscale behavior under RWC.The results of simulations indicate that the activation of multilevel microstructures in CoCrNi MEA is primarily attributable to stress inhomogeneities and localized strain during RWC.Our research offers valuable insights into the dynamic mechanical responses of CoCrNi MEA,positioning it as a promising material for use under extreme dynamic conditions.

Numerical method of the Riemann problem for two-dimensional multi-fluid flows with general equation of state

Based on the classical Roe method, we develop an interface capture method according to the general equation of state, and extend the single-fluid Roe method to the two-dimensional （2D） multi-fluid flows, as well as construct the continuous Roe matrix for the whole flow field. The interface capture equations and fluid dynamic conservative equations are coupled together and solved by using any high-resolution schemes that usually suit for the single-fluid flows. Some numerical examples are given to illustrate the solution of 1D and 2D multi-fluid Riemann problems.

Prediction of superionic state in LiH_(2) at conditions enroute to nuclear fusion

Hydrogen and lithium,along with their compounds,are crucial materials for nuclear fusion research.High-pressure studies have revealed intricate structural transitions in all these materials.However,research on lithium hydrides beyond LiH has mostly focused on the low-temperature regime.Here,we use density functional theory and ab initio molecular dynamics simulations to investigate the behavior of LiH_(2),a hydrogen-rich compound,near its melting point.Our study is particularly relevant to the low-pressure region of the compression pathway of lithium hydrides toward fusion.We discovered a premelting superionic phase transition in LiH_(2)that has significant implications for its mass transportation,elastic properties,and sound velocity.The theoretical boundary for the superionic transition and melting temperature was then determined.In contrast,we also found that the primary compound of lithium hydrides,LiH,does not exhibit a superionic transition.These findings have important implications for optimizing the compression path to achieve the ignition condition in inertial confinement fusion research,especially when lithium tritium-deuteride(LiTD)is used as the fuel.

Oxidation behavior of Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2)C-M_(x)C(M=Ti,Zr,Hf,Nb,Ta) composite ceramic at high temperature

Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2)C-M_(t)C composite ceramic was prepared by hot press sintering,with the Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2)C high-entropy carbide as the main phase.Secondary phase M_(x)C(M=Ti,Zr,Hf,Nb,Ta) was found to be distributed relatively uniform in the composite ceramic.The oxidation behavior of the ceramic was examined after exposure to 923 K and 1173 K.Morphology of the surface and cross sections of all oxidation samples were observed.The characteristics of the oxidation behavior of the high-entropy carbide and the secondary phase M_(x)C were compared and analyzed.The secondary phases(such as Ti-rich carbide or Hf-rich carbide) in the material were seriously oxidized at 923 K and 1173 K,which reflects the superior oxidation performance of the high-entropy carbide.The nano high-entropy oxides with Ti,Zr,Hf,Nb,Ta,and O elements were discovered by oxidation of the composite ceramic.This research will help deepen the understanding of the oxidation mechanism of high-entropy carbide and composite ceramic.

From concept to reality-A review to the primary test stand and its preliminary application in high energy density physics

Pulsed power technology,whereas the electrical energy stored in a relative long period is released in much shorter timescale,is an efficient method to create high energy density physics(HEDP)conditions in laboratory.Around the beginning of this century,China Academy of Engineering Physics(CAEP)began to build some experimental facilities for HEDP investigations,among which the Primary Test Stand(PTS),a multi-module pulsed power facility with a nominal current of 10 MA and a current rising time~90 ns,is an important achievement on the roadmap of the electro-magnetically driven inertial confinement fusion(ICF)researches.PTS is the first pulsed power facility beyond 10 TW in China.Therefore,all the technologies have to be demonstrated,and all the engineering issues have to be overcome.In this article,the research outline,key technologies and the preliminary HEDP experiments are reviewed.Prospects on HEDP research on PTS and pulsed power development for the next step are also discussed.

The numerical study of shock-induced hydrodynamic instability and mixing

Based on multi-fluid volume fraction and piecewise parabolic method （PPM）, a multi-viscosity-fluid hydrodynamic code MVPPM （Multi-Viscosity-Fluid Piecewise Parabolic Method） is developed and applied to the problems of shock-induced hydrodynamic interfacial instability and mixing. Simulations of gas/liquid interface instability show that the influences of initial perturbations on the fluid mixing zone （FMZ） growth are significant, especially at the late stages, while grids have only a slight effect on the FMZ width, when the interface is impulsively accelerated by a shock wave passing through it. A numerical study of the hydrodynamic interfacial instability and mixing of gaseous flows impacted by re-shocks is presented. It reveals that the numerical results are in good agreement with the experimental results and the mixing growth rate strongly depends on initial conditions. Ultimately, the jelly layer experiment relevant to the instability impacted by exploding is simulated. The shape of jelly interface, position of front face of jelly layer, crest and trough of perturbation versus time are given; their simulated results are in good agreement with experimental results.

Mechanical behaviors and damage constitutive model of ceramics under shock compression

One-stage light gas gun was utilized to study the dynamic mechanical properties of AD90 alumina subjected to the shock loading. Manganin gauges were adopted to obtain the stress-time histories. The velocity interferometer system for any reflector （VISAR） was used to obtain the free surface velocity profile and determine the Hugoniot elastic limit. The Hugoniot curves were fitted with the experimental data. From Hugoniot curves the compressive behaviors of AD90 alumina were found to change typically from elastic to ＂plastic＂. The dynamic mechanical behaviors for alumina under impact loadings were analyzed by using the path line principle of Lagrange analysis, including the nonlinear characteristics, the strain rate dependence, the dispersion and declination of shock wave in the material. A damage model applicable to ceramics subjected to dynamic compressive loading has been developed. The model was based on the damage micromechanics and wing crack nucleation and growth. The effects of parameters of both the micro-cracks nucleation and the initial crack size on the dynamic fracture strength were discussed. The results of the dynamic damage evolution model were compared with the experimental results and a good agreement was found.

Experimental and numerical study on the growth and collapse of a bubble in a narrow tube

The growth, expansion and collapse of a bubble in a narrow tube are studied using both experiments and numerical simulations. In experiment, the bubble is generated by an electric spark in a water tank and recorded by a highspeed camera system. In numerical simulation, the evolution of the bubble is solved by adopting axisymmetric boundary integral equation, considering the surface tension effect. The results of experiments and numerical simulations are compared and good agreements are achieved. Both of them show that a counter-jet forms and penetrates the bubble at the end of the collapse stage, before a ring type bubble forms. Under the attraction of the tube wall due to Bjerknes force, a ring jet is generated, pointing towards the tube. On the basis of this, some physical quantities like the pressure on the tube wall and kinetic energy are calculated in a case study. The effects of tube diameters and tube lengths on the bubble＇s behaviors are also investigated.

Phase transition and dynamics of iron under ramp wave compression

The ramp wave compression experiments of iron with different thicknesses were performed on the magnetically driven ramp loading device CQ-4.Numerical simulations of this process were done with Hayes multi-phase equation of state (H-MEOS) and dynamic equations of phase transition.The calculated results of H-MEOS are in good agreement with those of shock phase transition,but are different from those under ramp wave compression.The reason for this is that the bulk modulus of the material in the Hayes model and the wave velocity are considered constant.Shock compression is a jump from the initial state to the final state,and the sound speed is related to the slope of the Rayleigh line.However,ramp compression is a continuous process,and the bulk modulus is no longer a constant but a function of pressure and temperature.Based on Mumaghan equation of state,the first-order correction of the bulk modulus on pressure in the Hayes model was carried out.The numerical results of the corrected H-MEOS agree well with those of pure iron in both ramp and shock compression phase transition experiments.The calculated results show that the relaxation time of iron is about 30 ns and the phase transition pressure is about 13 GPa.There are obvious differences between the isentropic and adiabatic process in terms of pressure-specific volume and temperature-pressure.The fluctuation of the sound speed after 13 GPa is caused by the phase transition.

Preliminary investigation on electrothermal instabilities in early phases of cylindrical foil implosions on primary test stand facility

Recent experiments on the implosions of 15-mm long and 2-μm thick aluminum liners having a diameter of 12.8 mm have been performed on the primary test stand(PTS) facility. The stratified structures are observed as alternating dark and light transverse stripes in the laser shadowgraph images. These striations perpendicular to the current flow are formed early in the implosion, i.e., at the stage when the bulk of the material mass was almost at rest. A two-dimensional(2 D)magnetohydrodynamics(MHD) code is employed to simulate the behavior of liner dynamics in the early phases. It is found that the striations may be produced by the electrothermal instability(ETI) that results from non-uniform Joule heating due to the characteristic relation between the resistivity and the temperature. In 2 D simulations, the stratified structures can be seen obviously in both density and temperature contours as the liner expands rapidly. By analyzing instability spectrum, the dominant wavelengths of the perturbations are 8.33 μm–20.0 μm, which agree qualitatively with the theoretical predictions.It is also interesting to show that ETI provides a significant seed to the subsequent magneto Rayleigh–Taylor(MRT)instability.

Strain-rate effect on initial crush stress of irregular honeycomb under dynamic loading and its deformation mechanism

The seemingly contradictory understandings of the initial crush stress of cellular materials under dynamic loadings exist in the literature, and a comprehensive analysis of this issue is carried out with using direct information of local stress and strain. Local stress/strain calculation methods are applied to determine the initial crush stresses and the strain rates at initial crush from a cell-based finite element model of irregular honeycomb under dynamic loadings. The initial crush stress under constant-velocity compression is identical to the quasi-static one, but less than the one under direct impact, i.e. the initial crush stresses under different dynamic loadings could be very different even though there is no strain-rate effect of matrix material. A power-law relation between the initial crush stress and the strain rate is explored to describe the strain-rate effect on the initial crush stress of irregular honeycomb when the local strain rate exceeds a critical value, below which there is no strain-rate effect of irregular honeycomb. Deformation mechanisms of the initial crush behavior under dynamic loadings are also explored.The deformation modes of the initial crush region in the front of plastic compaction wave are different under different dynamic loadings.