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.

Effects of confining pressure and pore pressure on multipole borehole acoustic field in fluid-saturated porous media

In-situ stress is a common stress in the exploration and development of oil reservoirs. Therefore, it is of great significance to study the propagation characteristics of borehole acoustic waves in fluid-saturated porous media under stress.Based on the acoustoelastic theory of fluid-saturated porous media, the field equation of fluid-saturated porous media under the conditions of confining pressure and pore pressure and the acoustic field formula of multipole source excitation in open hole are given. The influences of pore pressure and confining pressure on guided waves of multipole borehole acoustic field in fluid-saturated porous media are investigated. The numerical results show that the phase velocity and excitation intensity of guided wave increase significantly under the confining pressure. For a given confining pressure, the phase velocity of the guided wave decreases with pore pressure increasing. The excitation intensity of guided wave increases at low frequency and then decreases at high frequency with pore pressure increasing, except for that of Stoneley wave which decreases in the whole frequency range. These results will help us get an insight into the influences of confining pressure and pore pressure on the acoustic field of multipole source in borehole around fluid-saturated porous media.

Systematical High-Pressure Study of Praseodymium Nitrides in N-Rich Region

We investigate high-pressure phase diagrams of Pr–N compounds by proposing five stable structures(PnmaPr N,Ⅰ4/mmm-PrN_(2),C2/m-PrN_(3),P■-PrN_(4),and R3-PrN_(8))and two metastable structures(P■-PrN_(6)and P■-PrN_(10)).The P■-PrN_(6)with the N14-ring layer and R3-PrN_(8)with the N18-ring layer can be quenched to ambient conditions.For the P■-PrN_(10),the N_(22)-ring layer structure transfers into infinite chains with the pressure quenched to ambient pressure.Remarkably,a novel polynitrogen h R8-N designed by the excision of Pr atoms from R3-PrN_(8)is obtained and can be quenched to ambient conditions.The N-rich structures of P■-PrN_(6),R3-PrN_(8),c-PrN_(10)and the solid pure nitrogen structure exhibit outstanding properties of energy density and explosive performance.

Interception of Layered LP-N and HLP-N at Ambient Conditions by Confined Template

We propose a feasible strategy of intercepting the layered polymeric nitrogen(LP-N)and hexagonal layered polymeric nitrogen(HLP-N)at ambient conditions by using the confinement templates.The stable mechanism of confined LP-N and HLP-N at ambient conditions is revealed.

Electron vortices generation of photoelectron of H_(2)^(+) by counter-rotating circularly polarized attosecond pulses

Molecular-frame photoelectron momentum distributions(MF-PMDs) of an H_(2)^(+) molecule ion in the presence of a pair of counter-rotating circularly polarized attosecond extreme ultraviolet laser pulses is studied by numerically solving the two-dimensional time-dependent Schrodinger equation within the frozen-nuclei approximation. At small time delay, our simulations show that the electron vortex structure is sensitive to the time delay and relative phase between the counterrotating pulses when they are partially overlapped. By adjusting time delay and relative phase, we have the ability to manipulate the MF-PMDs and the appearance of spiral arms. We further show that the internuclear distance can affect the spiral vortices due to its different transition cross sections in the parallel and perpendicular geometries. The lowest-order perturbation theory is employed to interpret these phenomena qualitatively. It is concluded that the internuclear distancedependent transition cross sections and the confinement effect in diatomic molecules are responsible for the variation of vortex structures in the MF-PMDs.

Pipeline thickness estimation using the dispersion of higher-order SH guided waves

Thickness measurement plays an important role in the monitoring of pipeline corrosion damage. However, the requirement for prior knowledge of the shear wave velocity in the pipeline material for popular ultrasonic thickness measurement limits its widespread application. This paper proposes a method that utilizes cylindrical shear horizontal(SH) guided waves to estimate pipeline thickness without prior knowledge of shear wave velocity. The inversion formulas are derived from the dispersion of higher-order modes with the high-frequency approximation. The waveform of the example problems is simulated using the real-axis integral method. The data points on the dispersion curves are processed in the frequency domain using the wave-number method. These extracted data are then substituted into the derived formulas. The results verify that employing higher-order SH guided waves for the evaluation of thickness and shear wave velocity yields less than1% error. This method can be applied to both metallic and non-metallic pipelines, thus opening new possibilities for health monitoring of pipeline structures.

Progress of photonuclear cross sections for medical radioisotope production at the SLEGS energy domain

Photonuclear reactions using a laser Compton scattering(LCS)gamma source provide a new method for producing radioisotopes for medical applications.Compared with the conventional method,this method has the advantages of a high specific activity and less heat.Initiated by the Shanghai Laser Electron Gamma Source(SLEGS),we conducted a survey of potential photonuclear reactions,(γ,n),(γ,p),and(γ,γ')whose cross sections can be measured at SLEGS by summarising the experimental progress.In general,the data are rare and occasionally inconsistent.Therefore,theoretical calculations are often used to evaluate the production of medical radioisotopes.Subsequently,we verified the model uncertainties of the widely used reaction code TALYS-1.96,using the experimental data of the^(100)Mo(γ,n)^(99)Mo,^(65)Cu(γ,n)^(64)Cu,and^(68)Zn(γ,p)^(67)Cu reactions.

Diamond growth in a high temperature and high pressure Fe–Ni–C–Si system:Effect of synthesis pressure

Pressure is one of the necessary conditions for diamond growth.Exploring the influence of pressure on growth changes in silicon-doped diamonds is of great value for the production of high-quality diamonds.This work reports the morphology,impurity content and crystal quality characteristics of silicon-doped diamond crystals synthesized under different pressures.Fourier transform infrared spectroscopy shows that with the increase of pressure,the nitrogen content in the C-center inside the diamond crystal decreases.X-ray photoelectron spectroscopy test results show the presence of silicon in the diamond crystals synthesized by adding silicon powder.Raman spectroscopy data shows that the increase in pressure in the Fe-Ni-C-Si system shifts the Raman peak of diamonds from 1331.18 cm^(-1)to 1331.25 cm^(-1),resulting in a decrease in internal stress in the crystal.The half-peak width decreased from 5.41 cm^(-1)to 5.26 cm^(-1),and the crystallinity of the silicon-doped diamond crystals improved,resulting in improved quality.This work provides valuable data that can provide a reference for the synthesis of high-quality silicon-doped diamonds.

Calculation of microscopic nuclear level densities based on covariant density functional theory

In this study,a microscopic method for calculating the nuclear level density(NLD)based on the covariant density functional theory(CDFT)is developed.The particle-hole state density is calculated by a combinatorial method using single-particle level schemes obtained from the CDFT,and the level densities are then obtained by considering collective effects such as vibration and rotation.Our results are compared with those of other NLD models,including phenomenological,microstatisti-cal and nonrelativistic Hartree–Fock–Bogoliubov combinatorial models.This comparison suggests that the general trends among these models are essentially the same,except for some deviations among the different NLD models.In addition,the NLDs obtained using the CDFT combinatorial method with normalization are compared with experimental data,including the observed cumulative number of levels at low excitation energies and the measured NLDs.The CDFT combinatorial method yields results that are in reasonable agreement with the existing experimental data.

Pressure-induced structural transition and low-temperature recovery of sodium pentazolate

Pentazolate compounds have attracted extensive attention as high energy density materials.The synthesis and recovery of pentazolate compounds is of great importance for their potential applications.Here,we report the synthesis of Pmn2_(1)-NaN_(5)and Pm-Na_(2)N_(5)through compressing and laser heating pure NaN_(3)at~60 GPa.Upon decompression,the pressureinduced structural transition from Pmn2_(1)-NaN_(5)into Cm-NaN_(5)is observed in the pressure range of 14-23 GPa for the first time.The cyclo-N_(5)^(-)can be traced down to 4.7 GPa at room temperature and recovered to ambient pressure under low temperature condition(up to 160 K).The Pm-Na_(2)N_(5)is suggested to decompose into the P4/mmm-NaN_(2)at 23 GPa,and be stable at ambient conditions.This work provides insight into the high-pressure behaviors of pentazolate compounds and an alternative way to stabilize energetic polynitrogen compounds.

High-pressure new phases of V–N compounds

The high-pressure diagram of V–N compounds is enriched by proposed seven new stable high-pressure phases.The P-1-VN_4with the armchair N-rich structure may be quenched to ambient conditions.The formed N–N covalent bond plays an important role for the structural stability of N-chain.The charge transfer results in a V–N ionic bond interaction,which further improves the stability of N-chain structure.The P-1-VN_4,P4mnc-VN_8,and Immm-VN_(10)with the outstanding detonation properties have potential application in explosive field.

Construction of multi-walled carbon nanotubes/ZnSnO_(3)heterostructures for enhanced acetone sensing performance

Carbon nanotubes(CNTs)have attracted many researcher's attention in gas sensing field because of their excellent physical and chemical properties.Herein,multi-walled carbon nanotubes(MWCNTs)/ZnSnO_(3)heterostructures have been obtained by a simple hydrothermal method without additional annealing process.The structural and composition information are characterized by x-ray diffraction(XRD),field-emission scanning electron microscopy(FESEM),transmission electron microscopy(TEM)and x-ray photoelectron spectroscopy(XPS).The acetone sensing properties of pure MWCNTs,ZnSnO_(3)and MWCNTs/ZnSnO_(3)heterostructures are systematically investigated,respectively.The results show that MWCNTs/ZnSnO_(3)heterostructures have better sensing properties compared with pure MWCNTs and ZnSnO_(3)sample.Specifically,MWCNTs/ZnSnO_(3)heterostructures exhibit not only high responses of 24.1 and rapid response/recovery speed of 1 s/9 s to 100 ppm acetone,but also relatively good repeatability and long-term stability.The enhanced sensing performance is analyzed in detail.In addition,this work provides the experimental and theory basis for synthesis of high-performance MWCNT-based chemical sensors.

Finite-difference modeling of Maxwell viscoelastic media developed from perfectly matched layer

In numerical simulation of wave propagation,both viscoelastic materials and perfectly matched layers(PMLs)attenuate waves.The wave equations for both the viscoelastic model and the PML contain convolution operators.However,convolution operator is intractable in finite-difference time-domain(FDTD)method.A great deal of progress has been made in using time stepping instead of convolution in FDTD.To incorporate PML into viscoelastic media,more memory variables need to be introduced,which increases the code complexity and computation costs.By modifying the nonsplitting PML formulation,I propose a viscoelastic model,which can be used as a viscoelastic material and/or a PML just by adjusting the parameters.The proposed viscoelastic model is essentially equivalent to a Maxwell model.Compared with existing PML methods,the proposed method requires less memory and its implementation in existing finite-difference codes is much easier.The attenuation and phase velocity of P-and S-waves are frequency independent in the viscoelastic model if the related quality factors(Q)are greater than 10.The numerical examples show that the method is stable for materials with high absorption(Q=1),and for heterogeneous media with large contrast of acoustic impedance and large contrast of viscosity.

An ultrafast spectroscopy system for studying dynamic properties of superconductors under high pressure and low temperature conditions

An ultrafast pump-probe spectroscopy system combined with a cryogenic diamond anvil cell(DAC) instrument is developed to investigate the photo-excitation dynamic properties of condensed materials under low temperature and high pressure(LTHP) conditions.The ultrafast dynamics study is performed on Bi_(2)Sr_(2)CaCu_(2)O_(8+δ)(Bi-2212) thin film under LTHP conditions.The superconducting(SC) phase transition has been observed by analyzing the ultrafast dynamics of Bi-2212 as a function of pressure and temperature.Our results suggest that the pump-probe spectroscopy system combined with a cryogenic DAC instrument is an effective method to study the physical mechanism of condensed matter physics at extreme conditions,especially for the SC phase transition.

Merging History of Massive Galaxies at 3

The observational data of high redshift galaxies become increasingly abundant,especially since the operation of the James Webb Space Telescope,which allows us to verify and optimize the galaxy formation model at high redshifts.In this work,we investigate the merging history of massive galaxies at 3<z<6 using a well-developed semi-analytic galaxy formation catalog.We find that the major merger rate increases with redshift up to 3 and then flattens.The fraction of wet mergers,during which the sum of the cold gas mass is higher than the sum of the stellar mass in two merging galaxies,also increases from~34%at z=0 to 96%at z=3.Interestingly,almost all major mergers are wet at z>3.This can be attributed to the high fraction(>50%)of cold gas at z>3.In addition,we study some special systems of massive merging galaxies at 3<z<6,including the massive gas-rich major merging systems and extreme dense proto-clusters,and investigate the supermassive black hole-dark matter halo mass relation and dual active galactic nuclei.We find that the galaxy formation model reproduces the incidence of those observed massive galaxies,but fails to reproduce the relation between the supermassive black hole mass and the dark matter halo mass at z~6.The latter requires more careful estimates of the supermassive black hole masses observationally.Otherwise,it could suggest modifications of the modeling of the supermassive black hole growth at high redshifts.

Rational design of Fe/Co-based diatomic catalysts for Li–S batteries by first-principles calculations

Fe/Co-based diatomic catalysts decorated on an N-doped graphene substrate are investigated by first-principles calculations to improve the electrochemical properties of Li–S batteries.Our results demonstrate that Fe CoN8@Gra not only possesses moderate adsorption energies towards Li2Snspecies,but also exhibits superior catalytic activity for both reduction and oxidation reactions of the sulfur cathode.Moreover,the metallic property of the diatomic catalysts can be well maintained after Li2Snadsorption,which could help the sulfur cathode to maintain high conductivity during the whole charge–discharge process.Given these exceptional properties,it is expected that Fe CoN8@Gra could be a promising diatomic catalyst for Li–S batteries and afford insights for further development of advanced Li–S batteries.

First-principles study on the conventional superconductivity of N-doped fcc-LuH_(3)

Recently,room-temperature superconductivity has been reported in a nitrogen-doped lutetium hydride at near-ambient pressure[Dasenbrock-Gammon et al.,Nature 615,244(2023)].The superconducting properties might arise from Fm3m-LuH_(3)−δNε.Here,we systematically study the phase diagram of Lu–N–H at 1 GPa using first-principles calculations,and we do not find any thermodynamically stable ternary compounds.In addition,we calculate the dynamic stability and superconducting properties of N-doped Fm3m-LuH_(3) using the virtual crystal approximation(VCA)and the supercell method.The R3m-Lu_(2)H_(5)N predicted using the supercell method could be dynamically stable at 50 GPa,with a T_(c) of 27 K.According to the VCA method,the highest T_(c) is 22 K,obtained with 1%N-doping at 30 GPa.Moreover,the doping of nitrogen atoms into Fm3m-LuH_(3) slightly enhances T_(c),but raises the dynamically stable pressure.Our theoretical results show that the T_(c) values of N-doped LuH_(3) estimated using the Allen–Dynes-modified McMillan equation are much lower than room temperature.

A fresh class of superconducting and hard pentaborides

On the basis of the current theoretical understanding of boron-based hard superconductors under ambient conditions,numerous studies have been conducted with the aim of developing superconducting materials with favorable mechanical properties using boron-rich compounds.In this paper,first-principles calculations reveal the existence of an unprecedented family of tetragonal pentaborides MB_(5)(M=Na,K,Rb,Ca,Sr,Ba,Sc,and Y),comprising B_(20)cages and centered metal atoms acting as stabilizers and electron donors to the boron sublattice.These compounds exhibit both superconductivity and high hardness,with the maximum superconducting transition temperature T_(c)of 18.6 K being achieved in RbB5 and the peak Vickers hardness Hv of 35.1 GPa being achieved in KB_(5)at 1 atm.The combination of these properties is particularly evident in KB_(5),RbB5,and BaB5,with Tc values of∼14.7,18.6,and 16.3 K and H_(v)values of∼35.1,32.4,and 33.8 GPa,respectively.The results presented here reveal that pentaborides can provide a framework for exploring and designing novel superconducting materials with favorable hardness at achievable pressures and even under ambient conditions.

Splitting of Degenerate Superatomic Molecular Orbitals Determined by Point Group Symmetry

We first confirm an idea obtained from first-principles calculations,which is in line with symmetry theory:Although superatomic molecular orbitals(SAMOs) can be classified according to their angular momentum similar to atomic orbitals,SAMOs with the same angular momentum split due to the point group symmetry of superatoms.Based on this idea,we develop a method to quantitatively modulate the splitting spacing of molecular orbitals in a superatom by changing its structural symmetry or by altering geometric parameters with the same symmetry through expansion and compression processes.Moreover,the modulation of the position crossover is achieved between the lowest unoccupied molecular orbital and the highest occupied molecular orbital originating from the splitting of different angular momenta,leading to an effective reduction in system energy.This phenomenon is in line with the implication of the Jahn–Teller effect.This work provides insights into understanding and regulating the electronic structures of superatoms.

Cerium-promoted conversion of dinitrogen into high-energy-density material CeN_(6) under moderate pressure

Synthesis pressure and structural stability are two crucial factors for highly energetic materials,and recent investigations have indicated that cerium is an efficient catalyst for N2 reduction reactions.Here,we systematically explore Ce–N compounds through first-principles calculations,demonstrating that the cerium atom can weaken the strength of the N≡N bond and that a rich variety of cerium polynitrides can be formed under moderate pressure.Significantly,P1-CeN_(6) possesses the lowest synthesis pressure of 32 GPa among layered metal polynitrides owing to the strong ligand effect of cerium.The layered structure of P1-CeN_(6) proposed here consists of novel N_(14) ring.To clarify the formation mechanism of P1-CeN_(6),the reaction path Ce+3N2→trans-CeN_(6)→P1-CeN_(6) is proposed.In addition,P1-CeN_(6) possesses high hardness(20.73 GPa)and can be quenched to ambient conditions.Charge transfer between cerium atoms and N_(14) rings plays a crucial role in structural stability.Furthermore,the volumetric energy density(11.20 kJ/cm^(3))of P1-CeN_(6) is much larger than that of TNT(7.05 kJ/cm^(3)),and its detonation pressure(128.95 GPa)and detonation velocity(13.60 km/s)are respectively about seven times and twice those of TNT,and it is therefore a promising high-energy-density material.