Sequestration of helium and xenon via iron-halide compounds in early Earth

The terrestrial abundance anomalies of helium and xenon suggest the presence of deep-Earth reservoirs of these elements,which has led to great interest in searching for materials that can host these usually unreactive elements.Here,using an advanced crystal structure search approach in conjunction with first-principles calculations,we show that several Xe/He-bearing iron halides are thermodynamically stable in a broad region of P–T phase space below 60 GPa.Our results present a compelling case for sequestration of He and Xe in the early Earth and may suggest their much wider distribution in the present Earth than previously believed.These findings offer insights into key material-based and physical mechanisms for elucidating major geological phenomena.

Properties of radiation defects and threshold energy of displacement in zirconium hydride obtained by new deep-learning potential

Zirconium hydride(ZrH_(2)) is an ideal neutron moderator material. However, radiation effect significantly changes its properties, which affect its behavior and the lifespan of the reactor. The threshold energy of displacement is an important quantity of the number of radiation defects produced, which helps us to predict the evolution of radiation defects in ZrH_(2).Molecular dynamics(MD) and ab initio molecular dynamics(AIMD) are two main methods of calculating the threshold energy of displacement. The MD simulations with empirical potentials often cannot accurately depict the transitional states that lattice atoms must surpass to reach an interstitial state. Additionally, the AIMD method is unable to perform largescale calculation, which poses a computational challenge beyond the simulation range of density functional theory. Machine learning potentials are renowned for their high accuracy and efficiency, making them an increasingly preferred choice for molecular dynamics simulations. In this work, we develop an accurate potential energy model for the ZrH_(2) system by using the deep-potential(DP) method. The DP model has a high degree of agreement with first-principles calculations for the typical defect energy and mechanical properties of the ZrH_(2) system, including the basic bulk properties, formation energy of point defects, as well as diffusion behavior of hydrogen and zirconium. By integrating the DP model with Ziegler–Biersack–Littmark(ZBL) potential, we can predict the threshold energy of displacement of zirconium and hydrogen in ε-ZrH_(2).

Effect of lattice distortion on spin admixture and quantum transport in organic devices with spin–orbit coupling

With an extended Su–Schrieffer–Heeger model and Green's function method, the spin–orbit coupling(SOC) effects on spin admixture of electronic states and quantum transport in organic devices are investigated. The role of lattice distortion induced by the strong electron–lattice interaction in organics is clarified in contrast with a uniform chain. The results demonstrate an enhanced SOC effect on the spin admixture of frontier eigenstates by the lattice distortion at a larger SOC,which is explained by the perturbation theory. The quantum transport under the SOC is calculated for both nonmagnetic and ferromagnetic electrodes. A more notable SOC effect on total transmission and current is observed for ferromagnetic electrodes, where spin filtering induced by spin-flipped transmission and suppression of magnetoresistance are obtained.Unlike the spin admixture, a stronger SOC effect on transmission exists for the uniform chain rather than the organic lattices with distortion. The reason is attributed to the modified spin-polarized conducting states in the electrodes by lattice configuration, and hence the spin-flip transmission, instead of the spin admixture of eigenstates. This work is helpful to understand the SOC effect in organic spin valves in the presence of lattice distortion.

Broadband third-order optical nonlinearities of layered franckeite towards mid-infrared regime

The study of nonlinear optical responses in the mid-infrared(mid-IR)regime is essential for advancing ultrafast mid-IR laser applications.However,nonlinear optical effects under mid-IR excitation are rarely reported due to the lack of suitable nonlinear optical materials.The natural van derWaals heterostructure franckeite,known for its narrow bandgap and stability in air,shows great potential for developing mid-IR nonlinear optical devices.We have experimentally demonstrated that layered franckeite exhibits a broadband wavelength-dependent nonlinear optical response in the mid-IR spectral region.Franckeite nanosheets were prepared using a liquid-phase exfoliation method,and their nonlinear optical response was characterized in the spectral range of 3000 nm to 5000 nm.The franckeite nanosheets exhibit broadband wavelengthdependent third-order nonlinearities,with nonlinear absorption and refraction coefficients estimated to be about 10^(-7)cm/W and 10^(-11)cm^(2)/W,respectively.Additionally,a passively Q-switched fluoride fiber laser operating around a wavelength of 2800 nm was achieved,delivering nanosecond pulses with a signal-to-noise ratio of 43.6 dB,based on the nonlinear response of franckeite.These findings indicate that layered franckeite possesses broadband nonlinear optical characteristics in the mid-IR region,potentially enabling new possibilities for mid-IR photonic devices.

Phonon transport properties of Janus Pb_(2)XAs(X=P,Sb,and Bi)monolayers:A DFT study

Grasping the underlying mechanisms behind the low lattice thermal conductivity of materials is essential for the efficient design and development of high-performance thermoelectric materials and thermal barrier coating materials.In this paper,we present a first-principles calculations of the phonon transport properties of Janus Pb_(2)PAs and Pb_(2)SbAs monolayers.Both materials possess low lattice thermal conductivity,at least two orders of magnitude lower than graphene and h-BN.The room temperature thermal conductivity of Pb_(2)SbAs(0.91 W/m K)is only a quarter of that of Pb_(2)PAs(3.88 W/m K).We analyze in depth the bonding,lattice dynamics,and phonon mode level information of these materials.Ultimately,it is determined that the synergistic effect of low group velocity due to weak bonding and strong phonon anharmonicity is the fundamental cause of the intrinsic low thermal conductivity in these Janus structures.Relative regular residual analysis further indicates that the four-phonon processes are limited in Pb_(2)PAs and Pb_(2)SbAs,and the three-phonon scattering is sufficient to describe their anharmonicity.In this study,the thermal transport properties of Janus Pb_(2)PAs and Pb_(2)SbAs monolayers are illuminated based on fundamental physical mechanisms,and the low lattice thermal conductivity endows them with the potential applications in the field of thermal barriers and thermoelectrics.

Radiation Spectral Analysis of 3D Dust Molecular Clusters(PAHs)and Peptoids under Ionization and Electric Field in ISM

Polycyclic aromatic hydrocarbons(PAHs),PANHs,and peptoids dust spectral calculations from the interstellar medium(ISM)are important for dust observations and theory.Our goal is to calculate the radiation spectrum of spherical PAHs dust clusters in a vacuum containing ionized and applied in the presence of an electric field.We propose a new simple computational model to calculate the size of three-dimensional spherical dust clusters formed by different initial dust structures.By the Vienna Ab-initio Simulation Package code,the density functional theory with the generalized approximation was used to calculate the electron density gradient and obtain the radiation spectrum of dust.When the radius of spherical dust clusters is~[0.009-0.042]μm,the dust radiation spectrum agrees well with the Z=0.02 mMMP stellar spectra,and the PAHs radiation spectrum of NGC 4676 at wavelengths of(0-5]μm and(5-10]μm,respectively.In the ionized state,the N-PAH,C_(10)H_(9)N,2(C_(4)H_(4))^(1+),and peptoids 4(CHON),(C_(8)H_(10)N_(2)O_(5))^(1+)dust clusters at 3.3μm,while the 2(C_(22)H_(21)N_(3)O_(2))^(1+),4(CHON)dust clusters at 5.2μm have obvious peaks.There is a characteristic of part of PAHs and peptoids clusters radiation at the nearinfrared wavelength of 2μm.However,especially after applying an electric field to the dust,the emission spectrum of the dust increases significantly in the radiation wavelength range[3-10]μm.Consequently,the dust clusters of PAHs,PANHs,and peptoids of the radius size~[0.009-0.042]μm are likely to exist in the ISM.

Structural and magnetic properties of micropolycrystalline cobalt thin films fabricated by direct current magnetron sputtering

Pure cobalt(Co)thin films were fabricated by direct current magnetron sputtering,and the effects of sputtering power and pres-sure on the microstructure and electromagnetic properties of the films were investigated.As the sputtering power increases from 15 to 60 W,the Co thin films transition from an amorphous to a polycrystalline state,accompanied by an increase in the intercrystal pore width.Simultaneously,the resistivity decreases from 276 to 99μΩ·cm,coercivity increases from 162 to 293 Oe,and in-plane magnetic aniso-tropy disappears.As the sputtering pressure decreases from 1.6 to 0.2 Pa,grain size significantly increases,resistivity significantly de-creases,and the coercivity significantly increases(from 67 to 280 Oe),which can be attributed to the increase in defect width.Corres-pondingly,a quantitative model for the coercivity of Co thin films was formulated.The polycrystalline films sputtered under pressures of 0.2 and 0.4 Pa exhibit significant in-plane magnetic anisotropy,which is primarily attributable to increased microstress.

Hybrid Skin-Topological Effect Induced by Eight-Site Cells and Arbitrary Adjustment of the Localization of Topological Edge States

Hybrid skin-topological effect(HSTE)in non-Hermitian systems exhibits both the skin effect and topological protection,offering a novel mechanism for localization of topological edge states(TESs)in electrons,circuits,and photons.However,it remains unclear whether the HSTE can be realized in quasicrystals.

Effect of power supply parameters on discharge characteristics and sterilization efficiency of magnetically driven rotating gliding arc

Plasma sterilization is a new generation of high-tech sterilization method that is fast,safe,and pollution free.It is widely used in medical,food,and environmental protection fields.Home air sterilization is an emerging field of plasma application,which puts higher requirements on the miniaturization,operational stability,and operating cost of plasma device.In this study,a novel magnetically driven rotating gliding arc(MDRGA)discharge device was used to sterilize Lactobacillus fermentation.Compared with the traditional gas-driven gliding arc,this device has a simple structure and a more stable gliding arc.Simulation using COMSOL Multiphysics showed that adding permanent magnets can form a stable magnetic field,which is conducive to the formation of gliding arcs.Experiments on the discharge performance,ozone concentration,and sterilization effect were conducted using different power supply parameters.The results revealed that the MDRGA process can be divided into three stages:starting,gliding,and extinguishing.Appropriate voltage was the key factor for stable arc gliding,and both high and low voltages were not conducive to stable arc gliding and ozone production.In this experimental setup,the sterilization effect was the best at 6.6 kV.A high modulation duty ratio was beneficial for achieving stable arc gliding.However,when the duty ratio exceeded a certain value,the improvement in the sterilization effect was slow.Therefore,considering the sterilization effect and energy factors comprehensively,we chose 80%as the optimal modulation duty ratio for this experimental device.

Dynamics of the Fractional-Order Lorenz System Based on Adomian Decomposition Method and Its DSP Implementation

Dear Editor,Dynamics and digital circuit implementation of the fractional-order Lorenz system are investigated by employing Adomian decomposition method(ADM).Dynamics of the fractional-order Lorenz system with derivative order and parameter varying is analyzed by means of Lyapunov exponents(LEs),bifurcation diagram.

Microscopic growth mechanism and edge states of monolayer 1T'-MoTe_(2)

Transition metal ditellurides(TMTDs)have versatile physical properties,including non-trivial topology,Weyl semimetal states and unique spin texture.Controlled growth of high-quality and large-scale monolayer TMTDs with preferred crystal phases is crucial for their applications.Here,we demonstrate the epitaxial growth of 1T'-MoTe_(2) on Au(111)and graphitized silicon carbide(Gr/SiC)by molecular beam epitaxy(MBE).We investigate the morphology of the grown1T'-MoTe_(2) at the atomic level by scanning tunnelling microscopy(STM)and reveal the corresponding microscopic growth mechanism.It is found that the unique ordered Te structures preferentially deposited on Au(111)regulate the growth of monolayer single crystal 1T'-MoTe_(2),while the Mo clusters were preferentially deposited on the Gr/SiC substrate,which impedes the ordered growth of monolayer MoTe_(2).We confirm that the size of single crystal 1T'-MoTe_(2) grown on Au(111)is nearly two orders of magnitude larger than that on Gr/SiC.By scanning tunnelling spectroscopy(STS),we observe that the STS spectrum of the monolayer 1T'-MoTe_(2) nano-island at the edge is different from that at the interior,which exhibits enhanced conductivity.

Secure symbol level precoding for cell-free network based on band-region constraint of the eavesdropper’s receiving signal

A symbol level secure precoding scheme based on band-region constraint of the eavesdropper’s receiving signal is proposed to enhance the energy efficiency of cell-free multiple-input multiple-output(MIMO)networks in the presence of an eavesdropper while guaranteeing the quality of service(QoS)of user and the security of system.Moreover,to lighten its high computational complexity,original problem is divided into several cascade sub-problems firstly,and then those sub-problems are handled by combining Lagrangian dual function and improved Hooke-Jeeves method together.Comparative ex-periment with other secure symbol-level precoding schemes demonstrate that proposed scheme can achieve the lower power consumption with almost same symbol error rate and QoS of user.

Robust measurement of orbital angular momentum of a partially coherent vortex beam under amplitude and phase perturbations

The ability to overcome the negative effects,induced by obstacles and turbulent atmosphere,is a core challenge of long-distance information transmission,and it is of great significance in free-space optical communication.The spatial-coherence structure,that characterizes partially coherent fields,provides a new degree of freedom for carrying information.However,due to the influence of the complex transmission environment,the spatial-coherence structure is severely damaged during the propagation path,which undoubtedly limits its ability to transmit information.Here,we realize the robust far-field orbital angular momentum(OAM)transmission and detection by modulating the spatial-coherence structure of a partially coherent vortex beam with the help of the cross-phase.The cross-phase enables the OAM information,quantified by the topological charge,hidden in the spatial-coherence structure can be stably transmitted to the far field and can resist the influence of obstructions and turbulence within the communication link.This is due to the self-reconstruction property of the spatial-coherence structure embedded with the cross-phase.We demonstrate experimentally that the topological charge information can be recognized well by measuring the spatial-coherence structure in the far field,exhibiting a set of distinct and separated dark rings even under amplitude and phase perturbations.Our findings open a door for robust optical signal transmission through the complex environment and may find application in optical communication through a turbulent atmosphere.

Trimming the Degrees of Freedom via a K^(+) Flux Rectifier for Safe and Long‑Life Potassium‑Ion Batteries

High degrees of freedom(DOF)for K^(+)movement in the electrolytes is desirable,because the resulting high ionic conductivity helps improve potassium-ion batteries,yet requiring support from highly free and flammable organic solvent molecules,seriously affecting battery safety.Here,we develop a K^(+)flux rectifier to trim K ion’s DOF to 1 and improve electrochemical properties.Although the ionic conductivity is compromised in the K^(+)flux rectifier,the overall electrochemical performance of PIBs was improved.An oxidation stability improvement from 4.0 to 5.9 V was realized,and the formation of dendrites and the dissolution of organic cathodes were inhibited.Consequently,the K||K cells continuously cycled over 3,700 h;K||Cu cells operated stably over 800 cycles with the Coulombic efficiency exceeding 99%;and K||graphite cells exhibited high-capacity retention over 74.7%after 1,500 cycles.Moreover,the 3,4,9,10-perylenetetracarboxylic diimide organic cathodes operated for more than 2,100 cycles and reached year-scale-cycling time.We fabricated a 2.18 Ah pouch cell with no significant capacity fading observed after 100 cycles.

Molecular dynamics study of interactions between edge dislocation and irradiation-induced defects in Fe–10Ni–20Cr alloy

Irradiation-induced defects frequently impede the slip of dislocations, resulting in a sharp decline in the performance of nuclear reactor structural materials, particularly core structural materials. In the present work, molecular dynamics method is used to investigate the interactions between edge dislocations and three typical irradiation-induced defects(void,Frank loop, and stacking fault tetrahedron) with the sizes of 3 nm, 5 nm, and 7 nm at different temperatures in Fe–10Ni–20Cr alloy. The critical resolved shear stresses(CRSSs) are compared among different defect types after interacting with edge dislocations. The results show that the CRSS decreases with temperature increasing and defect size decreasing for each defect type during the interaction with edge dislocations, except for the case of 3-nm Frank loops at 900 K. According to a comparison, the CRSS in Frank loop is significantly higher than that of others of the same size, which is due to the occurrence of unfaulting and formation of superjog or stacking-fault complex during the interaction. The atomic evolution of irradiation-induced defects after interacting with dislocations can provide a novel insight into the design of new structural materials.

Measurement of optical coherence structures of random optical fields using generalized Arago spot experiment

The optical coherence structures of random optical fields can determine beam propagation behavior,light–matter interactions,etc.Their performance makes a light beam robust against turbulence,scattering,and distortion.Recently,we proposed optical coherence encryption and robust far-field optical imaging techniques.All related applications place a high demand on precision in the experimental measurements of complex optical coherence structures,including their real and imaginary parts.Past studies on these measurements have mainly adopted theoretical mathematical approximations,limited to Gaussian statistic involving speckle statistic(time-consuming),or used complicated and delicate optical systems in the laboratory.In this study,we provide:a robust,convenient,and fast protocol to measure the optical coherence structures of random optical fields via generalized Arago(or Poisson)spot experiments with rigorous mathematical solutions.Our proposal only requires to capture the intensity thrice,and is applicable to any optical coherence structures,regardless of their type or optical statistics.The theoretical and experimental results demonstrated that the real and imaginary parts of the structures could be simultaneously recovered with high precision.We believe that such a protocol can be widely employed in phase measurement,optical imaging,and image transfer.

Broadband high-efficiency dielectric metalenses based on quasi-continuous nanostrips

Benefiting from the abrupt phase changes within subwavelength thicknesses,metasurfaces have been widely applied for lightweight and compact optical systems.Simultaneous broadband and high-efficiency characteristics are highly attractive for the practical implementation of metasurfaces.However,current metasurface devices mostly adopt discrete micro/nano structures,which rarely realize both merits simultaneously.In this paper,dielectric metasurfaces composed of quasi-continuous nanostrips are proposed to overcome this limitation.Via quasi-continuous nanostrips metasurface,a normal focusing metalens and a superoscillatory lens overcoming the diffraction limit are designed and experimentally demonstrated.The quasi-continuous metadevices can operate in a broadband wavelength ranging from 450 nm to 1000nm and keep a high power efficiency.The average efficiency of the fabricated metalens reaches 54.24%,showing a significant improvement compared to the previously reported metalenses with the same thickness.The proposed methodology can be easily extended to design other metadevices with the advantages of broadband and high-efficiency in practical optical systems.

Covalent Organic Framework with 3D Ordered Channel and Multi-Functional Groups Endows Zn Anode with Superior Stability

Achieving a highly robust zinc(Zn)metal anode is extremely important for improving the performance of aqueous Zn-ion batteries(AZIBs)for advancing“carbon neutrality”society,which is hampered by the uncontrollable growth of Zn dendrite and severe side reactions including hydrogen evolution reaction,corrosion,and passivation,etc.Herein,an interlayer containing fluorinated zincophilic covalent organic framework with sulfonic acid groups(COF-S-F)is developed on Zn metal(Zn@COF-S-F)as the artificial solid electrolyte interface(SEI).Sulfonic acid group(-SO_(3)H)in COF-S-F can effectively ameliorate the desolvation process of hydrated Zn ions,and the three-dimensional channel with fluoride group(-F)can provide interconnected channels for the favorable transport of Zn ions with ion-confinement effects,endowing Zn@COF-S-F with dendrite-free morphology and suppressed side reactions.Consequently,Zn@COF-S-F symmetric cell can stably cycle for 1,000 h with low average hysteresis voltage(50.5 m V)at the current density of 1.5 m A cm^(-2).Zn@COF-S-F|Mn O_(2)cell delivers the discharge specific capacity of 206.8 m Ah g^(-1)at the current density of 1.2 A g^(-1)after 800 cycles with high-capacity retention(87.9%).Enlightening,building artificial SEI on metallic Zn surface with targeted design has been proved as the effective strategy to foster the practical application of high-performance AZIBs.

Effect of aggregation on thermally activated delayed fluorescence and ultralong organic phosphorescence:QM/MM study

Aggregation-induced thermally activated delayed fluorescence(TADF)phenomena have attracted extensive attention recently.In this paper,several theoretical models including monomer,dimer,and complex are used for the explanation of the luminescent properties of(R)-5-(9H-carbazol-9-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)isoindoline-1,3-dione((R)-ImNCz),which was recently reported[Chemical Engineering Journal 418129167(2021)].The polarizable continuum model(PCM)and the combined quantum mechanics and molecular mechanics(QM/MM)method are adopted in simulation of the property of the molecule in the gas phase,solvated in acetonitrile and in aggregation states.It is found that large spin–orbit coupling(SOC)constants and a smaller energy gap between the first singlet excited state and the first triplet excited state(△E_(st))in prism-like single crystals(SC_(p)-form)are responsible for the TADF of(R)-lmNCz,while no TADF is found in block-like single crystals(SC_(b)-form)with a larger △E_(st).The multiple ultralong phosphorescence(UOP)peaks in the spectrum are of complex origins,and they are related not only to ImNCz but also to a minor amount of impurities(ImNBd)in the crystal prepared in the laboratory.The dimer has similar phosphorescence emission wavelengths to the(R)-lmNCz-SC_(p) monomers.The complex composed of(R)-lmNCz and(R)-lmNBd contributes to the phosphorescent emission peak at about 600 nm,and the phosphorescent emission peak at about 650 nm is generated by(R)-lmNBd.This indicates that the impurity could also contribute to emission in molecular crystals.The present calculations clarify the relationship between the molecular aggregation and the light-emitting properties of the TADF emitters and will therefore be helpful for the design of potentially more useful TADF emitters.

Exact solution of slow quench dynamics and nonadiabatic characterization of topological phases

Previous studies have shown that the bulk topology of single-particle systems can be captured by the band inversion surface or by the spin inversion surface emerging on the time-averaged spin polarization.Most of the studies,however,are based on the single-particle picture even though the systems are fermionic and multi-bands.Here,we study the slow quench dynamics of topological systems with all the valence bands fully occupied,and show that the concepts of band inversion surface and spin inversion surface are still valid.More importantly,the many-particle nonadiabatic quench dynamics is shown to be reduced to a new and nontrivial three-level Landau-Zener model.This nontrivial three-level Landau-Zener problem is then solved analytically by applying the integrability condition and symmetry considerations,and thus adds a new member to the few models that are exactly solvable.Based on the analytical results,the topological spin texture revealed by the time-averaged spin polarization can be applied to characterize the bulk topology and thus provides a direct comparison for future experiments.