The experiment explored the Fe_(2)O_(3) reduction process with H_(2)/CO mixed gas and confirmed a promoting effect from CO when its volume proportion in mixed gas is 20% at 850℃.The ReaxFF molecular dynamics(MD)simul...The experiment explored the Fe_(2)O_(3) reduction process with H_(2)/CO mixed gas and confirmed a promoting effect from CO when its volume proportion in mixed gas is 20% at 850℃.The ReaxFF molecular dynamics(MD)simulation method was used to observe the reduction process and provide an atomic-level explanation.The accuracy of the parameters used in the simulation was verified by the density functional theory(DFT)calculation.The simulation shows that the initial reduction rate of H_(2) is much faster than that of CO(from 800 to 950℃).As the reduction proceeds,cementite,obtained after CO participates in the reduction at 850℃,will appear on the iron surface.Due to the active properties of C atoms in cementite,they are easy to further react with the O atoms in Fe_(2)O_(3).The generation of internal CO may destroy the dense structure of the surface layer,thereby affecting the overall reduction swelling of Fe_(2)O_(3).However,excess CO is detrimental to the reaction rate,mainly because of the poor thermodynamic conditions of CO in the temperature range and the molecular diffusion capacity is not as good as that of H_(2).Furthermore,the surface structures obtained after H_(2) and CO reduction have been compared,and it was found that the structure obtained by CO reduction has a larger surface area,thus promoting the sub sequent reaction of H_(2).展开更多
We propose a theoretical framework,based on the two-component Gross-Pitaevskii equation(GPE),for the investigation of vortex solitons(VSs)in hybrid atomic-molecular Bose-Einstein condensates under the action of the st...We propose a theoretical framework,based on the two-component Gross-Pitaevskii equation(GPE),for the investigation of vortex solitons(VSs)in hybrid atomic-molecular Bose-Einstein condensates under the action of the stimulated Raman-induced photoassociation and square-optical-lattice potential.Stationary solutions of the coupled GPE system are obtained by means of the imaginary-time integration,while the temporal dynamics are simulated using the fourth-order Runge-Kutta algorithm.The analysis reveals stable rhombus-shaped VS shapes with topological charges m=1 and 2 of the atomic component.The stability domains and spatial structure of these VSs are governed by three key parameters:the parametric-coupling strength(χ),atomicmolecular interaction strength(g_(12)),and the optical-lattice potential depth(V_(0)).By varyingχand g_(12),we demonstrate a structural transition where four-core rhombus-shaped VSs evolve into eight-core square-shaped modes,highlighting the nontrivial nonlinear dynamics of the system.This work establishes a connection between interactions of cold atoms and topologically structured matter waves in hybrid quantum systems.展开更多
In this study, 6061 aluminum alloy and AZ31 B magnesium alloy composite plate was fabricated through explosive welding. Molecular dynamics（MD） simulations were conducted to investigate atomic diffusion behavior at b...In this study, 6061 aluminum alloy and AZ31 B magnesium alloy composite plate was fabricated through explosive welding. Molecular dynamics（MD） simulations were conducted to investigate atomic diffusion behavior at bonding interface in the AI/Mg composite plate. Corresponding experiments were conducted to validate the simulation results. The results show that diffusion coefficient of Mg atom is larger than that of A1 atom and the difference between these two coefficients becomes smaller with increasing collision velocity. The diffusion coefficient was found to depend on collision velocity and angle. It increases linearly with collision velocity when the collision angle is maintained constant at 10° and decreases linearly with collision angle when the collision velocity is maintained constantly at 440 m/s. Based on our MD simulation results and Fick＇s second law, a mathematical formula to calculate the thickness of diffusion layer was proposed and its validity was verified by relevant experiments. Transmission electron microscopy and energy-dispersive system were also used to investigate the atomic diffusion behavior at the bonding interface in the explosively welded 6061/AZ31B composite plate. The results show that there were obvious Al and Mg atom diffusion at the bonding interface,and the diffusion of magnesium atoms from magnesium alloy plate to aluminum alloy plate occurs much faster than the diffusion of aluminum atoms to the magnesium alloy plate. These findings from the current study can help to optimize the explosive welding process.展开更多
One of the major tasks in a molecular dynamics （MD） simulation is the selection of adequate potential functions, from which forces are derived. If the potentials do not model the behaviour of the atoms correctly, th...One of the major tasks in a molecular dynamics （MD） simulation is the selection of adequate potential functions, from which forces are derived. If the potentials do not model the behaviour of the atoms correctly, the results produced from the simulation would be useless. Three popular potentials, namely, Lennard-Jones （L J）, Morse, and embedded-atom method （EAM） potentials, were employed to model copper workpiece and diamond tool in nanometric machining. From the simulation results and further analysis, the EAM potential was found to be the most suitable of the three potentials. This is because it best describes the metallic bonding of the copper atoms; it demonstrated the lowest cutting force variation, and the potential energy is most stable for the EAM.展开更多
We investigate the diffraction characteristics of an incident Gaussian beam cut by a straight edge bounding a semi-infinite opaque plane using Kirchhoff scalar wave theory in the Fresnel limit, and propose a new and s...We investigate the diffraction characteristics of an incident Gaussian beam cut by a straight edge bounding a semi-infinite opaque plane using Kirchhoff scalar wave theory in the Fresnel limit, and propose a new and simple mirror scheme to reflect atoms by using the intensity gradient induced by a blue-detuned semi-Gaussian laser beam. The optical potential of the diffracted light of the knife-cut semi-Gaussian beam for 85 Rb atom and its spontaneous emission probability are calculated and compared with the performance of the evanescent-wave mirror. Our study shows that the optical potential of the diffracted light of the semi-Gaussian beam is far higher than that of the evanescent light wave, and the maximum normal velocity of the incident atoms can be far greater than that of the evanescent light wave under the same parameters, so the blue-detuned semioGaussian beam, as a novel atomic mirror, can be used to efficiently reflect cold atoms with a normal velocity of greater than 1 m/s. However, the intensity gradient （force） of the diffracted light of the semi-Gaussian-beam is much smaller than that of the evanescent light wave, so its spontaneous emission probability is greater than that from the evanescent-wave when the normal velocity of incident atoms is greater.展开更多
The T_(1)(Al_(2) CuLi)phase is one of the most effective strengthening nanoscale-precipitate in Al-Cu alloys with Li.However,its formation and evolution still need to be further clarified during aging due to the compl...The T_(1)(Al_(2) CuLi)phase is one of the most effective strengthening nanoscale-precipitate in Al-Cu alloys with Li.However,its formation and evolution still need to be further clarified during aging due to the complex precipitation sequences.Here,a detailed investigation has been carried out on the atomic struc-tural evolution of T_(1) precipitate in an aged Al-Cu-Li-Mg-Ag alloy using state-of-the-art Cs-corrected high-angle annular dark field(HAADF)-coupled with integrated differential phase contrast(iDPC)-scanning transmission electron microscopy(STEM)and energy-dispersive X-ray spectroscopy(EDXS)techniques.An intermediate T_(1)’phase between T_(1p) and T_(1) phase,with a crystal structure and orientation rela-tionship consistent with T_(1),but exhibiting different atomic occupancy and chemical composition was found.We observed the atomic structural transformation from T_(1p) to T_(1)’phase(fcc→hcp),involving only 1/12<112>Al shear component.DFT calculation results validated our proposed structural models and the precipitation sequence.Besides,the distributions of minor solute elements(Ag,Mg,and Zn)in the pre-cipitates exhibited significant differences.These findings may contribute to a further understanding of the nucleation mechanism of T_(1) precipitate.展开更多
Understanding hydrogen diffusion in amorphous SiO2(a-SiO2),especially under strain,is of prominent importance for improving the reliability of semiconducting devices,such as metal-oxide-semiconductor field effect tran...Understanding hydrogen diffusion in amorphous SiO2(a-SiO2),especially under strain,is of prominent importance for improving the reliability of semiconducting devices,such as metal-oxide-semiconductor field effect transistors.In this work,the diffusion of hydrogen atom in a-SiO2 under strain is simulated by using molecular dynamics(MD)with the ReaxFF force field.A defect-free a-SiO2 atomic model,of which the local structure parameters accord well with the experimental results,is established.Strain is applied by using the uniaxial tensile method,and the values of maximum strain,ultimate strength,and Young's modulus of the a-SiO2 model under different tensile rates are calculated.The diffusion of hydrogen atom is simulated by MD with the ReaxFF,and its pathway is identified to be a series of hops among local energy minima.Moreover,the calculated diffusivity and activation energy show their dependence on strain.The diffusivity is substantially enhanced by the tensile strain at a low temperature(below 500 K),but reduced at a high temperature(above 500 K).The activation energy decreases as strain increases.Our research shows that the tensile strain can have an influence on hydrogen transportation in a-SiO2,which may be utilized to improve the reliability of semiconducting devices.展开更多
In this work,the coal samples from Hongshiwan(HSW)mining area,Ningxia,northwest of China,are characterized by using several modern materials characterization techniques,such as proximate and ultimate analyses,solid st...In this work,the coal samples from Hongshiwan(HSW)mining area,Ningxia,northwest of China,are characterized by using several modern materials characterization techniques,such as proximate and ultimate analyses,solid state 13C nuclear magnetic resonance(13C NMR),X-ray photoelectron spectroscopy and Fourier transform infrared spectroscopy(FT-IR).Then the key information about elements,valence,and chemical bonding for coal molecular structural construction is obtained.The results reveal that the main structure of HSW coal has 75.96%aromatic skeleton in mass.The ratio of aromatic bridge carbon to aromatic peripheral carbon of HSW coal is 0.315,indicating more naphthalene than benzene and anthracene in coal structures.Oxygen predominantly presents in the forms of ether(C–O),carbonyl(C=O)and carboxyl(–COO).Nitrogen presents in the forms of both pyridine and pyrrole.Methyl(–CH_(3))group is predominant in cyclic and aliphatic hydrocarbons.Based on obtained structural information and the approaches of average molecular structure,the single molecular formula of HSW coal is defined as C_(221)H_(148)O_(28)N_(2),with a molecular weight of 3142.32.Also,the 2D and 3D molecular model of HSW coal are built with computeraided modeling.The model is optimized and further verified by FT-IR and^(13)C NMR spectra simulation with quantum chemical calculations.Besides,a more complicated structure of complex model for HSW coal containing 10 single-molecules is also obtained.Therefore,molecular structure of HSW coal has been comprehensively depicted and understood at atomic level from both experimental and quantum chemical approaches in the current work.展开更多
Currently,there has an ever-growing interest in layered LiNi_(x)Mn_(y)Co_(z)O_(2)(NMCs,x+y+z=1)cathode materials for lithium-ion batteries(LIBs)and lithium metal batteries(LMBs),due to their low cost and high capacity...Currently,there has an ever-growing interest in layered LiNi_(x)Mn_(y)Co_(z)O_(2)(NMCs,x+y+z=1)cathode materials for lithium-ion batteries(LIBs)and lithium metal batteries(LMBs),due to their low cost and high capacity.However,they still suffer from a series of issues,such as Li/Ni cation mixing,irreversible phase transition,and transition metal dissolution.These issues result in severe capacity degradation and limited cyclability of NMCs.Recently,atomic and molecular layer deposition(ALD and MLD)have emerged as a novel tool to tackle these issues,featuring their unique capabilities to fine-tailor NMCs'surfaces for stable interfaces and improved electrochemical performance in LIBs and LMBs.In this review,we specially summarize the recent advances of different ALD and MLD coatings on NMCs and discuss their working mechanisms.We expect that this review will stimulate more efforts to further develop better NMCs using novel ALD/MLD coatings.展开更多
Atomic and molecular processes relevant to the volumetric recombinationphenomena were investigated in a linear divertor plasma simulator MAP-Ⅱ. Volumetric recombinationis induced in He plasma by puffing of He or H_2....Atomic and molecular processes relevant to the volumetric recombinationphenomena were investigated in a linear divertor plasma simulator MAP-Ⅱ. Volumetric recombinationis induced in He plasma by puffing of He or H_2. In the He puffing case, the reduction of the ionflux is dominated by the electron-ion recombination. In the H_2 puffing case, however, it isdominated by the molecule-assisted recombination (MAR), which is characterized by the disappearanceof the Helium Rydberg spectra and by the existence of the hydrogen negative ions. Currentachievement and the future prospect are described.展开更多
We present our theoretical study in electronic structures of molecular Rydberg states for some diatomic molecules along the second row in the periodic table which involve binding between atomic 2s and 2p valence orbit...We present our theoretical study in electronic structures of molecular Rydberg states for some diatomic molecules along the second row in the periodic table which involve binding between atomic 2s and 2p valence orbitals.展开更多
INTRODUCTION The articles in the“Atomic and molecular physics for controlled fusion and astrophysics”special issue cover a wide range of topics in atomic and molecular physics in the context of hot plasmas.Basic ato...INTRODUCTION The articles in the“Atomic and molecular physics for controlled fusion and astrophysics”special issue cover a wide range of topics in atomic and molecular physics in the context of hot plasmas.Basic atomic processes are of fundamental importance in confinement fusion and astrophysical environments,and also for ultrahigh–intensity interaction of lasers with matter.Atomic physics in extreme environments such as high pressures and hot or dense plasmas^(1,2)presents new challenges to the community,and these have to be addressed by both theoretical and experimental studies.Several extreme configurations are investigated in this special issue,which should be understood as an initiative to draw the attention of the community to important ongoing work in the context of extreme states of matter.This special issue presents eight articles from scientists actively working in this field and shows the important advances that have been made in basic atomic processes and related areas of plasma properties and plasma diagnosis over the last few years.展开更多
Atomic surfaces are strictly required by high-performance devices of diamond.Nevertheless,diamond is the hardest material in nature,leading to the low material removal rate(MRR)and high surface roughness during machin...Atomic surfaces are strictly required by high-performance devices of diamond.Nevertheless,diamond is the hardest material in nature,leading to the low material removal rate(MRR)and high surface roughness during machining.Noxious slurries are widely used in conventional chemical mechanical polishing(CMP),resulting in the possible pollution to the environment.Moreover,the traditional slurries normally contain more than four ingredients,causing difficulties to control the process and quality of CMP.To solve these challenges,a novel green CMP for single crystal diamond was developed,consisting of only hydrogen peroxide,diamond abrasive and Prussian blue(PB)/titania catalyst.After CMP,atomic surface is achieved with surface roughness Sa of 0.079 nm,and the MRR is 1168 nm·h^(-1).Thickness of damaged layer is merely 0.66 nm confirmed by transmission electron microscopy(TEM).X-ray photoelectron spectroscopy,electron paramagnetic resonance and TEM reveal that·OH radicals form under ultraviolet irradiation on PB/titania catalyst.The·OH radicals oxidize diamond,transforming it from monocrystalline to amorphous atomic structure,generating a soft amorphous layer.This contributes the high MRR and formation of atomic surface on diamond.The developed novel green CMP offers new insights to achieve atomic surface of diamond for potential use in their high-performance devices.展开更多
Atomic and close-to-atomic scale manufacturing(ACSM)aims to provide techniques for manufacturing in various fields,such as circuit manufacturing,high energy physics equipment,and medical devices and materials.The real...Atomic and close-to-atomic scale manufacturing(ACSM)aims to provide techniques for manufacturing in various fields,such as circuit manufacturing,high energy physics equipment,and medical devices and materials.The realization of atomic scale material manipulation depending on the theoretical system of classical mechanics faces great challenges.Understanding and using intermolecular and surface forces are the basis for better designing of ACSM.Transformation of atoms based on scanning tunneling microscopy or atomic force microscopy(AFM)is an essential process to regulate intermolecular interactions.Self-assemble process is a thermodynamic process involving complex intermolecular forces.The competition of these interaction determines structure assembly and packing geometry.For typical nanomachining processes including AFM nanomachining and chemical mechanical polishing,the coupling of chemistry and stress(tribochemistry)assists in the removal of surface atoms.Furthermore,based on the principle of triboelectrochemistry,we expect a further reduction of the potential barrier,and a potential application in high-efficiency atoms removal and fabricating functional coating.Future fundamental research is proposed for achieving high-efficiency and high-accuracy manufacturing with the aiding of external field.This review highlights the significant contribution of intermolecular and surface forces to ACSM,and may accelerate its progress in the in-depth investigation of fundamentals.展开更多
The growing demand for material properties in challenging environments has led to a surge of interest in rapid composition design. Given the great potential composition space, the field of high/medium entropy alloys (...The growing demand for material properties in challenging environments has led to a surge of interest in rapid composition design. Given the great potential composition space, the field of high/medium entropy alloys (H/MEAs) still lacks effective atomic-scale composition design and screening schemes, which hinders the accurate prediction of desired composition and properties. This study proposes a novel approach for rapidly designing the composition of materials with the aim of overcoming the trade-off between strength and ductility in metal matrix composites. The effect of chemical composition on stacking fault energy (SFE), shear modulus, and phase stability was investigated through the use of molecular dynamics (MD) and thermodynamic calculation software. The alloy's low SFE, highest shear modulus, and stable face-centered cubic (FCC) phase have been identified as three standard physical quantities for rapid screening to characterize the deformation mechanism, ultimate tensile strength, phase stability, and ductility of the alloy. The calculation results indicate that the optimal composition space is expected to fall within the ranges of 17 %–34 % Ni, 33 %–50 % Co, and 25 %–33 % Mn. The comparison of stress-strain curves for various predicted components using simulated and experimental results serves to reinforce the efficacy of the method. This indicates that the screening criteria offer a necessary design concept, deviating from traditional strategies and providing crucial guidance for the rapid development and application of MEAs.展开更多
This study aims to clarify the mechanisms for the grain boundary(GB)segregation through investigating the absorption of excess solute atoms at GBs in Al−Cu alloys by using the hybrid molecular dynamics/Monte Carlo sim...This study aims to clarify the mechanisms for the grain boundary(GB)segregation through investigating the absorption of excess solute atoms at GBs in Al−Cu alloys by using the hybrid molecular dynamics/Monte Carlo simulations.Two segregation mechanisms,substitutional and interstitial mechanisms,are observed.The intergranular defects,including dislocations,steps and vacancies,and the intervals in structural units are conductive to the prevalence of interstitial mechanism.And substitutional mechanism is favored by the highly ordered twin GBs.Furthermore,the two mechanisms affect the GB structure differently.It is quantified that interstitial mechanism is less destructive to GB structure than substitutional one,and often leads to a segregation level being up to about 6 times higher than the latter.These findings contribute to atomic scale insights into the microscopic mechanisms about how solute atoms are absorbed by GB structures,and clarify the correlation among intergranular structures,segregation mechanisms and kinetics.展开更多
The results of molecular dynamics calculations on the interfacial energies and atomic structures of Ag/Ni and Cu/Ni interfaces are presented. Calculation on Ag/Ni interfaces with low-index planes shows that those cont...The results of molecular dynamics calculations on the interfacial energies and atomic structures of Ag/Ni and Cu/Ni interfaces are presented. Calculation on Ag/Ni interfaces with low-index planes shows that those containing the (111) plane have the lowest energies, which is in agreement with the experiments. Comparing surface energy with interfacial energy, it is found the order of the interfacial energies of Ag/Ni and Cu/Ni containing the planes fall in the same order as solid-vapor surface energies of Ag, Cu and Ni. In this MD simulation, the relaxed atomic structure and dislocation network of (110)_Ag||(110)Ni interface are coincident to HREM observations.展开更多
Broadband transparent films play a pivotal role in various applications such as lenses and solar cells,particularly porous structured transparent films exhibit significant potential.This study investigates a porous Si...Broadband transparent films play a pivotal role in various applications such as lenses and solar cells,particularly porous structured transparent films exhibit significant potential.This study investigates a porous SiO_(2) refractive index gradient anti-reflective film prepared by atomic layer deposition(ALD).A porous SiO_(2) film with gradual porosity was obtained by phosphoric acid etching of Al_(2)O_(3)/SiO_(2) multilayers with gradient Al2O3 ratios,achieving a gradual decrease in refractive index from the substrate to the surface.The film exhibited an average transmittance as high as 97.8%within the wavelength range from 320 nm to 1200 nm.The environmental adaptability was further enhanced by surface modification using rare earth oxide(REO)La_(2)O_(3),resulting in formation of a lotus leaf-like structure and achieving a water contact angle of 100.0°.These data proved that the modification significantly improved hydrophobic self-cleaning capability while maintaining exceptional transparency of the film.The surface structure of the modified film remained undamaged even after undergoing wipe testing,demonstrating its excellent surface durability.展开更多
Polymeric perylene diimide(PDI)has been evidenced as a good candidate for photocatalytic water oxidation,yet the origin of the photocatalytic oxygen evolution activity remains unclear and needs further exploration.Her...Polymeric perylene diimide(PDI)has been evidenced as a good candidate for photocatalytic water oxidation,yet the origin of the photocatalytic oxygen evolution activity remains unclear and needs further exploration.Herein,with crystal and atomic structures of the self-assembled PDI revealed from the X-ray diffraction pattern,the electronic structure is theoretically illustrated by the first-principles density functional theory calculations,suggesting the suitable band structure and the direct electronic transition for efficient photocatalytic oxygen evolution over PDI.It is confirmed that the carbonyl O atoms on the conjugation structure serve as the active sites for oxygen evolution reaction by the crystal orbital Hamiltonian group analysis.The calculations of reaction free energy changes indicate that the oxygen evolution reaction should follow the reaction pathway of H_(2)O→^(*)OH→^(*)O→^(*)OOH→^(*)O_(2)with an overpotential of 0.81 V.Through an in-depth theoretical computational analysis in the atomic and electronic structures,the origin of photocatalytic oxygen evolution activity for PDI is well illustrated,which would help the rational design and modification of polymeric photocatalysts for efficient oxygen evolution.展开更多
A systematic elaboration is given on atomic and molecular theory problems encountered in dealing with space science and engineering. Three sections are presented in the paper on calculations for gas thermodynamic and ...A systematic elaboration is given on atomic and molecular theory problems encountered in dealing with space science and engineering. Three sections are presented in the paper on calculations for gas thermodynamic and transfer properties, characteristics of the optical radiation from the reentry' bodies, and the interaction between surfaces of man-made satellites and incident particles. Researches on them are much related to the fundamental problems regarding the atomic and molecular theory.展开更多
基金financial support from the National Natural Science Foundation of China(Nos.52204335 and 52374319)the National Nature Science Foundation of China(No.52174291)the Central Universities Foundation of China(No.06500170)。
文摘The experiment explored the Fe_(2)O_(3) reduction process with H_(2)/CO mixed gas and confirmed a promoting effect from CO when its volume proportion in mixed gas is 20% at 850℃.The ReaxFF molecular dynamics(MD)simulation method was used to observe the reduction process and provide an atomic-level explanation.The accuracy of the parameters used in the simulation was verified by the density functional theory(DFT)calculation.The simulation shows that the initial reduction rate of H_(2) is much faster than that of CO(from 800 to 950℃).As the reduction proceeds,cementite,obtained after CO participates in the reduction at 850℃,will appear on the iron surface.Due to the active properties of C atoms in cementite,they are easy to further react with the O atoms in Fe_(2)O_(3).The generation of internal CO may destroy the dense structure of the surface layer,thereby affecting the overall reduction swelling of Fe_(2)O_(3).However,excess CO is detrimental to the reaction rate,mainly because of the poor thermodynamic conditions of CO in the temperature range and the molecular diffusion capacity is not as good as that of H_(2).Furthermore,the surface structures obtained after H_(2) and CO reduction have been compared,and it was found that the structure obtained by CO reduction has a larger surface area,thus promoting the sub sequent reaction of H_(2).
基金supported by the National Natural Science Foundation of China(Grant No.62275075)the Natural Science Foundation of Hubei Soliton Research Association(Grant No.2025HBSRA09)+1 种基金joint supported by Hubei Provincial Natural Science Foundation and Xianning of China(Grant Nos.2025AFD401 and 2025AFD405)Israel Science Foundation(Grant No.1695/22).
文摘We propose a theoretical framework,based on the two-component Gross-Pitaevskii equation(GPE),for the investigation of vortex solitons(VSs)in hybrid atomic-molecular Bose-Einstein condensates under the action of the stimulated Raman-induced photoassociation and square-optical-lattice potential.Stationary solutions of the coupled GPE system are obtained by means of the imaginary-time integration,while the temporal dynamics are simulated using the fourth-order Runge-Kutta algorithm.The analysis reveals stable rhombus-shaped VS shapes with topological charges m=1 and 2 of the atomic component.The stability domains and spatial structure of these VSs are governed by three key parameters:the parametric-coupling strength(χ),atomicmolecular interaction strength(g_(12)),and the optical-lattice potential depth(V_(0)).By varyingχand g_(12),we demonstrate a structural transition where four-core rhombus-shaped VSs evolve into eight-core square-shaped modes,highlighting the nontrivial nonlinear dynamics of the system.This work establishes a connection between interactions of cold atoms and topologically structured matter waves in hybrid quantum systems.
基金financially supported by the National Natural Science Foundation of China (No.51375328)
文摘In this study, 6061 aluminum alloy and AZ31 B magnesium alloy composite plate was fabricated through explosive welding. Molecular dynamics（MD） simulations were conducted to investigate atomic diffusion behavior at bonding interface in the AI/Mg composite plate. Corresponding experiments were conducted to validate the simulation results. The results show that diffusion coefficient of Mg atom is larger than that of A1 atom and the difference between these two coefficients becomes smaller with increasing collision velocity. The diffusion coefficient was found to depend on collision velocity and angle. It increases linearly with collision velocity when the collision angle is maintained constant at 10° and decreases linearly with collision angle when the collision velocity is maintained constantly at 440 m/s. Based on our MD simulation results and Fick＇s second law, a mathematical formula to calculate the thickness of diffusion layer was proposed and its validity was verified by relevant experiments. Transmission electron microscopy and energy-dispersive system were also used to investigate the atomic diffusion behavior at the bonding interface in the explosively welded 6061/AZ31B composite plate. The results show that there were obvious Al and Mg atom diffusion at the bonding interface,and the diffusion of magnesium atoms from magnesium alloy plate to aluminum alloy plate occurs much faster than the diffusion of aluminum atoms to the magnesium alloy plate. These findings from the current study can help to optimize the explosive welding process.
文摘One of the major tasks in a molecular dynamics （MD） simulation is the selection of adequate potential functions, from which forces are derived. If the potentials do not model the behaviour of the atoms correctly, the results produced from the simulation would be useless. Three popular potentials, namely, Lennard-Jones （L J）, Morse, and embedded-atom method （EAM） potentials, were employed to model copper workpiece and diamond tool in nanometric machining. From the simulation results and further analysis, the EAM potential was found to be the most suitable of the three potentials. This is because it best describes the metallic bonding of the copper atoms; it demonstrated the lowest cutting force variation, and the potential energy is most stable for the EAM.
基金Project supported by the National Natural Science Foundation of China （Grant Nos 10174050 and 10374029）, the Key Program of National Natural Science Foundation of China （Grant No 10434060）, and by the Shanghai Priority Academic Discipline and the 211 Foundation of the Ministry of Education of China.
文摘We investigate the diffraction characteristics of an incident Gaussian beam cut by a straight edge bounding a semi-infinite opaque plane using Kirchhoff scalar wave theory in the Fresnel limit, and propose a new and simple mirror scheme to reflect atoms by using the intensity gradient induced by a blue-detuned semi-Gaussian laser beam. The optical potential of the diffracted light of the knife-cut semi-Gaussian beam for 85 Rb atom and its spontaneous emission probability are calculated and compared with the performance of the evanescent-wave mirror. Our study shows that the optical potential of the diffracted light of the semi-Gaussian beam is far higher than that of the evanescent light wave, and the maximum normal velocity of the incident atoms can be far greater than that of the evanescent light wave under the same parameters, so the blue-detuned semioGaussian beam, as a novel atomic mirror, can be used to efficiently reflect cold atoms with a normal velocity of greater than 1 m/s. However, the intensity gradient （force） of the diffracted light of the semi-Gaussian-beam is much smaller than that of the evanescent light wave, so its spontaneous emission probability is greater than that from the evanescent-wave when the normal velocity of incident atoms is greater.
基金supported by the Pre-research fund(No.412130024).
文摘The T_(1)(Al_(2) CuLi)phase is one of the most effective strengthening nanoscale-precipitate in Al-Cu alloys with Li.However,its formation and evolution still need to be further clarified during aging due to the complex precipitation sequences.Here,a detailed investigation has been carried out on the atomic struc-tural evolution of T_(1) precipitate in an aged Al-Cu-Li-Mg-Ag alloy using state-of-the-art Cs-corrected high-angle annular dark field(HAADF)-coupled with integrated differential phase contrast(iDPC)-scanning transmission electron microscopy(STEM)and energy-dispersive X-ray spectroscopy(EDXS)techniques.An intermediate T_(1)’phase between T_(1p) and T_(1) phase,with a crystal structure and orientation rela-tionship consistent with T_(1),but exhibiting different atomic occupancy and chemical composition was found.We observed the atomic structural transformation from T_(1p) to T_(1)’phase(fcc→hcp),involving only 1/12<112>Al shear component.DFT calculation results validated our proposed structural models and the precipitation sequence.Besides,the distributions of minor solute elements(Ag,Mg,and Zn)in the pre-cipitates exhibited significant differences.These findings may contribute to a further understanding of the nucleation mechanism of T_(1) precipitate.
基金Project supported by the Science Challenge Project,China(Grant No.TZ2016003-1-105)the CAEP Microsystem and THz Science and Technology Foundation,China(Grant No.CAEPMT201501).
文摘Understanding hydrogen diffusion in amorphous SiO2(a-SiO2),especially under strain,is of prominent importance for improving the reliability of semiconducting devices,such as metal-oxide-semiconductor field effect transistors.In this work,the diffusion of hydrogen atom in a-SiO2 under strain is simulated by using molecular dynamics(MD)with the ReaxFF force field.A defect-free a-SiO2 atomic model,of which the local structure parameters accord well with the experimental results,is established.Strain is applied by using the uniaxial tensile method,and the values of maximum strain,ultimate strength,and Young's modulus of the a-SiO2 model under different tensile rates are calculated.The diffusion of hydrogen atom is simulated by MD with the ReaxFF,and its pathway is identified to be a series of hops among local energy minima.Moreover,the calculated diffusivity and activation energy show their dependence on strain.The diffusivity is substantially enhanced by the tensile strain at a low temperature(below 500 K),but reduced at a high temperature(above 500 K).The activation energy decreases as strain increases.Our research shows that the tensile strain can have an influence on hydrogen transportation in a-SiO2,which may be utilized to improve the reliability of semiconducting devices.
基金by Ningxia Higher Educational Program for Excellent Youth(No.NGY2016064).H.Bai also thanks the financial supports from Key R&D Projects of Ningxia(No.2018BCE01002)National Academic Subjects Construction Project of Ningxia(Chemical Engineering and Technology,NXYLXK2017A04).
文摘In this work,the coal samples from Hongshiwan(HSW)mining area,Ningxia,northwest of China,are characterized by using several modern materials characterization techniques,such as proximate and ultimate analyses,solid state 13C nuclear magnetic resonance(13C NMR),X-ray photoelectron spectroscopy and Fourier transform infrared spectroscopy(FT-IR).Then the key information about elements,valence,and chemical bonding for coal molecular structural construction is obtained.The results reveal that the main structure of HSW coal has 75.96%aromatic skeleton in mass.The ratio of aromatic bridge carbon to aromatic peripheral carbon of HSW coal is 0.315,indicating more naphthalene than benzene and anthracene in coal structures.Oxygen predominantly presents in the forms of ether(C–O),carbonyl(C=O)and carboxyl(–COO).Nitrogen presents in the forms of both pyridine and pyrrole.Methyl(–CH_(3))group is predominant in cyclic and aliphatic hydrocarbons.Based on obtained structural information and the approaches of average molecular structure,the single molecular formula of HSW coal is defined as C_(221)H_(148)O_(28)N_(2),with a molecular weight of 3142.32.Also,the 2D and 3D molecular model of HSW coal are built with computeraided modeling.The model is optimized and further verified by FT-IR and^(13)C NMR spectra simulation with quantum chemical calculations.Besides,a more complicated structure of complex model for HSW coal containing 10 single-molecules is also obtained.Therefore,molecular structure of HSW coal has been comprehensively depicted and understood at atomic level from both experimental and quantum chemical approaches in the current work.
基金partial support from the National Science Foundation(No.2132578)the financial research support of the Chancellor's Fund from the University of Arkansas,Fayetteville,AR,USA。
文摘Currently,there has an ever-growing interest in layered LiNi_(x)Mn_(y)Co_(z)O_(2)(NMCs,x+y+z=1)cathode materials for lithium-ion batteries(LIBs)and lithium metal batteries(LMBs),due to their low cost and high capacity.However,they still suffer from a series of issues,such as Li/Ni cation mixing,irreversible phase transition,and transition metal dissolution.These issues result in severe capacity degradation and limited cyclability of NMCs.Recently,atomic and molecular layer deposition(ALD and MLD)have emerged as a novel tool to tackle these issues,featuring their unique capabilities to fine-tailor NMCs'surfaces for stable interfaces and improved electrochemical performance in LIBs and LMBs.In this review,we specially summarize the recent advances of different ALD and MLD coatings on NMCs and discuss their working mechanisms.We expect that this review will stimulate more efforts to further develop better NMCs using novel ALD/MLD coatings.
基金The project partly supported by TEPCO Research Foundation
文摘Atomic and molecular processes relevant to the volumetric recombinationphenomena were investigated in a linear divertor plasma simulator MAP-Ⅱ. Volumetric recombinationis induced in He plasma by puffing of He or H_2. In the He puffing case, the reduction of the ionflux is dominated by the electron-ion recombination. In the H_2 puffing case, however, it isdominated by the molecule-assisted recombination (MAR), which is characterized by the disappearanceof the Helium Rydberg spectra and by the existence of the hydrogen negative ions. Currentachievement and the future prospect are described.
基金supported by the National Natural Science Foundation of ChinaAcademia Sinicathe Smithsonian Institution.
文摘We present our theoretical study in electronic structures of molecular Rydberg states for some diatomic molecules along the second row in the periodic table which involve binding between atomic 2s and 2p valence orbitals.
文摘INTRODUCTION The articles in the“Atomic and molecular physics for controlled fusion and astrophysics”special issue cover a wide range of topics in atomic and molecular physics in the context of hot plasmas.Basic atomic processes are of fundamental importance in confinement fusion and astrophysical environments,and also for ultrahigh–intensity interaction of lasers with matter.Atomic physics in extreme environments such as high pressures and hot or dense plasmas^(1,2)presents new challenges to the community,and these have to be addressed by both theoretical and experimental studies.Several extreme configurations are investigated in this special issue,which should be understood as an initiative to draw the attention of the community to important ongoing work in the context of extreme states of matter.This special issue presents eight articles from scientists actively working in this field and shows the important advances that have been made in basic atomic processes and related areas of plasma properties and plasma diagnosis over the last few years.
基金financial support from the National Key Research and Development Program of China(2018YFA0703400)the Fundamental Research Funds for the Provincial Universities of Zhejiang(GK239909299001021)+1 种基金the Ninth China Association for Science and Technology Youth Talent Lift Project Support Plan(KYZ015324002)the Changjiang Scholars Program of Chinese Ministry of Education。
文摘Atomic surfaces are strictly required by high-performance devices of diamond.Nevertheless,diamond is the hardest material in nature,leading to the low material removal rate(MRR)and high surface roughness during machining.Noxious slurries are widely used in conventional chemical mechanical polishing(CMP),resulting in the possible pollution to the environment.Moreover,the traditional slurries normally contain more than four ingredients,causing difficulties to control the process and quality of CMP.To solve these challenges,a novel green CMP for single crystal diamond was developed,consisting of only hydrogen peroxide,diamond abrasive and Prussian blue(PB)/titania catalyst.After CMP,atomic surface is achieved with surface roughness Sa of 0.079 nm,and the MRR is 1168 nm·h^(-1).Thickness of damaged layer is merely 0.66 nm confirmed by transmission electron microscopy(TEM).X-ray photoelectron spectroscopy,electron paramagnetic resonance and TEM reveal that·OH radicals form under ultraviolet irradiation on PB/titania catalyst.The·OH radicals oxidize diamond,transforming it from monocrystalline to amorphous atomic structure,generating a soft amorphous layer.This contributes the high MRR and formation of atomic surface on diamond.The developed novel green CMP offers new insights to achieve atomic surface of diamond for potential use in their high-performance devices.
基金funded by the National Natural Science Foundation of China with Grant No.51425502.
文摘Atomic and close-to-atomic scale manufacturing(ACSM)aims to provide techniques for manufacturing in various fields,such as circuit manufacturing,high energy physics equipment,and medical devices and materials.The realization of atomic scale material manipulation depending on the theoretical system of classical mechanics faces great challenges.Understanding and using intermolecular and surface forces are the basis for better designing of ACSM.Transformation of atoms based on scanning tunneling microscopy or atomic force microscopy(AFM)is an essential process to regulate intermolecular interactions.Self-assemble process is a thermodynamic process involving complex intermolecular forces.The competition of these interaction determines structure assembly and packing geometry.For typical nanomachining processes including AFM nanomachining and chemical mechanical polishing,the coupling of chemistry and stress(tribochemistry)assists in the removal of surface atoms.Furthermore,based on the principle of triboelectrochemistry,we expect a further reduction of the potential barrier,and a potential application in high-efficiency atoms removal and fabricating functional coating.Future fundamental research is proposed for achieving high-efficiency and high-accuracy manufacturing with the aiding of external field.This review highlights the significant contribution of intermolecular and surface forces to ACSM,and may accelerate its progress in the in-depth investigation of fundamentals.
基金funding from the National Natural Science Foundation of China(Nos.52063017 and 52061025)the Major Science and Technology Project of Gansu Province(Nos.22ZD6GA008 and 20ZD7GJ008)+3 种基金the Natural Science Foundation of Gansu Province(No.23JRRA820)The Science and Technology Project of Major Science and Technology Project of Gansu Province(No.22ZD6GA008)the Science and Technology Project of Gansu Province(No.23YFGA0058)the College Industry Support Plan of Gansu Province(No.2023CYZC-27).
文摘The growing demand for material properties in challenging environments has led to a surge of interest in rapid composition design. Given the great potential composition space, the field of high/medium entropy alloys (H/MEAs) still lacks effective atomic-scale composition design and screening schemes, which hinders the accurate prediction of desired composition and properties. This study proposes a novel approach for rapidly designing the composition of materials with the aim of overcoming the trade-off between strength and ductility in metal matrix composites. The effect of chemical composition on stacking fault energy (SFE), shear modulus, and phase stability was investigated through the use of molecular dynamics (MD) and thermodynamic calculation software. The alloy's low SFE, highest shear modulus, and stable face-centered cubic (FCC) phase have been identified as three standard physical quantities for rapid screening to characterize the deformation mechanism, ultimate tensile strength, phase stability, and ductility of the alloy. The calculation results indicate that the optimal composition space is expected to fall within the ranges of 17 %–34 % Ni, 33 %–50 % Co, and 25 %–33 % Mn. The comparison of stress-strain curves for various predicted components using simulated and experimental results serves to reinforce the efficacy of the method. This indicates that the screening criteria offer a necessary design concept, deviating from traditional strategies and providing crucial guidance for the rapid development and application of MEAs.
基金supported by grants from the National Natural Science Foundation of China(Nos.52031017,51801237)the National Key Laboratory of Science and Technology on High-strength Structural Materials in Central South University,China(No.6142912200106).
文摘This study aims to clarify the mechanisms for the grain boundary(GB)segregation through investigating the absorption of excess solute atoms at GBs in Al−Cu alloys by using the hybrid molecular dynamics/Monte Carlo simulations.Two segregation mechanisms,substitutional and interstitial mechanisms,are observed.The intergranular defects,including dislocations,steps and vacancies,and the intervals in structural units are conductive to the prevalence of interstitial mechanism.And substitutional mechanism is favored by the highly ordered twin GBs.Furthermore,the two mechanisms affect the GB structure differently.It is quantified that interstitial mechanism is less destructive to GB structure than substitutional one,and often leads to a segregation level being up to about 6 times higher than the latter.These findings contribute to atomic scale insights into the microscopic mechanisms about how solute atoms are absorbed by GB structures,and clarify the correlation among intergranular structures,segregation mechanisms and kinetics.
基金The authors would like to acknowledge the financial support by the Special Funds for the Major State Basic Research Projects of China(Grant No.G20000670104).
文摘The results of molecular dynamics calculations on the interfacial energies and atomic structures of Ag/Ni and Cu/Ni interfaces are presented. Calculation on Ag/Ni interfaces with low-index planes shows that those containing the (111) plane have the lowest energies, which is in agreement with the experiments. Comparing surface energy with interfacial energy, it is found the order of the interfacial energies of Ag/Ni and Cu/Ni containing the planes fall in the same order as solid-vapor surface energies of Ag, Cu and Ni. In this MD simulation, the relaxed atomic structure and dislocation network of (110)_Ag||(110)Ni interface are coincident to HREM observations.
文摘Broadband transparent films play a pivotal role in various applications such as lenses and solar cells,particularly porous structured transparent films exhibit significant potential.This study investigates a porous SiO_(2) refractive index gradient anti-reflective film prepared by atomic layer deposition(ALD).A porous SiO_(2) film with gradual porosity was obtained by phosphoric acid etching of Al_(2)O_(3)/SiO_(2) multilayers with gradient Al2O3 ratios,achieving a gradual decrease in refractive index from the substrate to the surface.The film exhibited an average transmittance as high as 97.8%within the wavelength range from 320 nm to 1200 nm.The environmental adaptability was further enhanced by surface modification using rare earth oxide(REO)La_(2)O_(3),resulting in formation of a lotus leaf-like structure and achieving a water contact angle of 100.0°.These data proved that the modification significantly improved hydrophobic self-cleaning capability while maintaining exceptional transparency of the film.The surface structure of the modified film remained undamaged even after undergoing wipe testing,demonstrating its excellent surface durability.
基金supported by National Natural Science Foundation of China(No.523B2070,No.52225606).
文摘Polymeric perylene diimide(PDI)has been evidenced as a good candidate for photocatalytic water oxidation,yet the origin of the photocatalytic oxygen evolution activity remains unclear and needs further exploration.Herein,with crystal and atomic structures of the self-assembled PDI revealed from the X-ray diffraction pattern,the electronic structure is theoretically illustrated by the first-principles density functional theory calculations,suggesting the suitable band structure and the direct electronic transition for efficient photocatalytic oxygen evolution over PDI.It is confirmed that the carbonyl O atoms on the conjugation structure serve as the active sites for oxygen evolution reaction by the crystal orbital Hamiltonian group analysis.The calculations of reaction free energy changes indicate that the oxygen evolution reaction should follow the reaction pathway of H_(2)O→^(*)OH→^(*)O→^(*)OOH→^(*)O_(2)with an overpotential of 0.81 V.Through an in-depth theoretical computational analysis in the atomic and electronic structures,the origin of photocatalytic oxygen evolution activity for PDI is well illustrated,which would help the rational design and modification of polymeric photocatalysts for efficient oxygen evolution.
文摘A systematic elaboration is given on atomic and molecular theory problems encountered in dealing with space science and engineering. Three sections are presented in the paper on calculations for gas thermodynamic and transfer properties, characteristics of the optical radiation from the reentry' bodies, and the interaction between surfaces of man-made satellites and incident particles. Researches on them are much related to the fundamental problems regarding the atomic and molecular theory.
