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
The infinite-layer nickelates,proposed as analogs to superconducting cuprates,provide a promising platform for exploring the mechanisms of unconventional superconductivity.However,the superconductivity has been exclus...The infinite-layer nickelates,proposed as analogs to superconducting cuprates,provide a promising platform for exploring the mechanisms of unconventional superconductivity.However,the superconductivity has been exclusively observed in thin films under atmospheric pressure,underscoring the critical role of the heterointerface.展开更多
Lithium-rich oxide compounds have been recognized as promising cathode materials for high performance Li-ion batteries,owing to their high specific capacity.However,it remains a great challenge to achieve the fully re...Lithium-rich oxide compounds have been recognized as promising cathode materials for high performance Li-ion batteries,owing to their high specific capacity.However,it remains a great challenge to achieve the fully reversible anionic redox reactions to realize high capacity,high stability,and low voltage hysteresis for lithiumrich cathode materials.Therefore,it is critically important to comprehensively understand and control the anionic redox chemistry of lithium-rich cathode materials,including atomic structure design,and nano-scale materials engineering technologies.Herein,we summarize the recent research progress of lithium-rich cathode materials with a focus on redox chemistry.Particularly,we highlight the oxygen-based redox reactions in lithium-rich metal oxides,with critical views of designing next generation oxygen redox lithium cathode materials.Furthermore,we purposed the most promising strategies for improving the performances of lithium-rich cathode materials with a technology-spectrum from the atomic scale to nano-scale.展开更多
The research progresses on the investigations of atomic structure and collision dynamics with highly charged ions based on the heavy ion storage rings and electron ion beam traps in recent 20 years are reviewed.The st...The research progresses on the investigations of atomic structure and collision dynamics with highly charged ions based on the heavy ion storage rings and electron ion beam traps in recent 20 years are reviewed.The structure part covers test of quantum electrodynamics and electron correlation in strong Coulomb field studied through dielectronic recombi-nation spectroscopy and VUV/x-ray spectroscopy.The collision dynamics part includes charge exchange dynamics in ion-atom collisions mainly in Bohr velocity region,ion-induced fragmentation mechanisms of molecules,hydrogen-bound and van de Waals bound clusters,interference,and phase information observed in ion-atom/molecule collisions.With this achievements,two aspects of theoretical studies related to low energy and relativistic energy collisions are presented.The applications of data relevant to key atomic processes like dielectronic recombination and charge exchanges involving highly charged ions are discussed.At the end of this review,some future prospects of research related to highly charged ions are proposed.展开更多
The atomic structure and transition properties of H-like Al embedded in hot and dense plasmas are investigated using modified GRASP2 K code. The plasma screening effect on the nucleus is described using the self-consi...The atomic structure and transition properties of H-like Al embedded in hot and dense plasmas are investigated using modified GRASP2 K code. The plasma screening effect on the nucleus is described using the self-consistent field ion sphere model. The effective nuclear potential decreases much more quickly with increasing average free electron density,but increases slightly with increasing electron temperature. The variations of the transition energies, transition probabilities,and oscillator strengths with the free electron density and electron temperature are the same as that of the effective nuclear potential. The results reported in this work agree well with other available theoretical results and are useful for plasma diagnostics.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
We study the local atomic structure evolution of UZr and UZr_(2) alloy melts upon solidification through ab initio molecular dynamics simulations.This is achieved by analyzing in detail the temperature dependence of s...We study the local atomic structure evolution of UZr and UZr_(2) alloy melts upon solidification through ab initio molecular dynamics simulations.This is achieved by analyzing in detail the temperature dependence of structure factors,pair correlation functions,the bond angle distributions,Honeycutt-Anderson index and Voronoi tessellation analysis as well as local bond orientation order parameters.We observe that as the temperature decreases the pair correlation functions and structure factors become more structured with clear distinctions at the liquid–solid phase transition temperature.The Honeycutt-Anderson indices and Voronoi tessellation analysis indicate that the liquid phase is predominantly comprised of the icosahedra-like local structures,whose fraction increases with decreasing temperature up to the transition temperature and then abruptly drops at the transition temperature,whereas the bcc-like local atomic structures dominate during the solidification process.Furthermore,the bond orientation order analyses with\({\overline{w}}_{6}\)–\({\overline{q}}_{6}\)correlation map and bond angle distribution imply that the local structures mainly consist of the bcc-type during the solidification below the transition temperature.All the analyses are consistent with each other,showing a first-order liquid to solid phase transition for both UZr and UZr_(2) solid solutions,which only differ in different predicted transition temperatures.This work provides a comprehensive insight into the detailed local structure evolution during the solidification of the U–Zr alloy melts at the atomic level.Similar strategies used here can be extended to studying the liquid–solid phase transition in other alloy systems.展开更多
The detailed atomic structure of quasicrystals has been an open problem for decades. Here we present a quasilattiee-conserved optimization method （quasi-OPT）, under particular quasiperiodic boundary conditions. As t...The detailed atomic structure of quasicrystals has been an open problem for decades. Here we present a quasilattiee-conserved optimization method （quasi-OPT）, under particular quasiperiodic boundary conditions. As the atomic coordinates are described by basic cells and quasilattices, we are able to maintain the self-similarity characteristics of qusicrystals with the atomic structure of the boundary region updated timely following the relaxing region. Exemplified with the study of decagonal Al-Co-Ni （d-Al-Co-Ni）, we propose a more stable atomic structure model based on Penrose quasilattice and our quasi-OPT simulations. In particular, rectangle-triangle ruIes are suggested for the local atomic structures of d-Al-Co-Ni quasicrystals.展开更多
Local atomic structure evolution of pure gadolinium(Gd)and yttrium(Y)during solidification was investigated by using ab initio molecular dynamics(AIMD)simulation.The calculated results indicate that the local short-ra...Local atomic structure evolution of pure gadolinium(Gd)and yttrium(Y)during solidification was investigated by using ab initio molecular dynamics(AIMD)simulation.The calculated results indicate that the local short-range order(SRO)in liquid Gd and Y is similar to some transitional metals with an asymmetric shape of the second peak in static structure factors.Moreover,the formation of icosahedral local motifs as a function of temperature decreases the diffusivity,which explains the connection between structure evolution and dynamic properties.In examining the topological structures of both systems,we demonstrate that small atomic displacement leads to two different types of topological sixfold rings in liquid and solid states.All analyses yield a systematic study about rare earth metals Gd and Y at the atomic level.展开更多
Nanometer-sized metal clusters were prepared inside single crystalline MgO films by vacuum co-deposition of metals and MgO. The atomic structure was studied by high-resolution electron microscopy (HREM) and nm-area el...Nanometer-sized metal clusters were prepared inside single crystalline MgO films by vacuum co-deposition of metals and MgO. The atomic structure was studied by high-resolution electron microscopy (HREM) and nm-area electron diffraction. The size of the clusters is ranging from 1 nm to 3 nm without those larger than 5 nm, and most of them have definite epitaxial orientations with the MgO matrix films. The character of the composite films is very much useful for the studies of various kinds of physical properties with anisotroPy. The physical properties such as electric transport, magnetic, optical absorption, sintering and catalytic ones were thus measured on the same samples analyzed by HREM by using high sensitivity apparatus with interest of clarifying the retationship between the atomic structure and physical properties展开更多
“Hydrogen in metallic glasses”has become a popular topic for material scientists,yet few studies focus on the atomic⁃scale details.Herein,by utilizing molecular dynamic simulations,the changes on the atomic structur...“Hydrogen in metallic glasses”has become a popular topic for material scientists,yet few studies focus on the atomic⁃scale details.Herein,by utilizing molecular dynamic simulations,the changes on the atomic structure of Cu50Zr50 metallic glasses after melt hydrogenation were systematically analyzed,with the aim of understanding the differences of mechanical behavior between these amorphous alloys.The simulated analyses indicate that the hydrogenated samples become more compact than the H⁃free one,but the fraction of the dominant coordination polyhedra with higher degree of local fivefold symmetry significantly decreases accompanied by the addition of H atoms.Accordingly,melt hydrogenation can induce much more local“soft spots”in metallic glasses to alleviate the degree of strain localization during deformation,i.e.,it has a positive influence on the deformability of glassy alloys in agreement with experimental results.展开更多
Atomically‐dispersed copper sites coordinated with nitrogen‐doped carbon(Cu–N–C)can provide novel possibilities to enable highly selective and active electrochemical CO_(2) reduction reactions.However,the construc...Atomically‐dispersed copper sites coordinated with nitrogen‐doped carbon(Cu–N–C)can provide novel possibilities to enable highly selective and active electrochemical CO_(2) reduction reactions.However,the construction of optimal local electronic structures for nitrogen‐coordinated Cu sites(Cu–N_(4))on carbon remains challenging.Here,we synthesized the Cu–N–C catalysts with atomically‐dispersed edge‐hosted Cu–N_(4) sites(Cu–N_(4)C_(8))located in a micropore between two graphitic sheets via a facile method to control the concentration of metal precursor.Edge‐hosted Cu–N_(4)C_(8) catalysts outperformed the previously reported M–N–C catalysts for CO_(2)‐to‐CO conversion,achieving a maximum CO Faradaic efficiency(FECO)of 96%,a CO current density of–8.97 mA cm^(–2) at–0.8 V versus reversible hydrogen electrode(RHE),and over FECO of 90%from–0.6 to–1.0 V versus RHE.Computational studies revealed that the micropore of the graphitic layer in edge‐hosted Cu–N_(4)C_(8) sites causes the d‐orbital energy level of the Cu atom to shift upward,which in return decreases the occupancy of antibonding states in the*COOH binding.This research suggests new insights into tailoring the locally coordinated structure of the electrocatalyst at the atomic scale to achieve highly selective electrocatalytic reactions.展开更多
Research into the atomic structures of metal materials in the liquid state,their dynamic evolution versus temperature until the onset of crystal nucleation has been a central research topic in condensed matter physics...Research into the atomic structures of metal materials in the liquid state,their dynamic evolution versus temperature until the onset of crystal nucleation has been a central research topic in condensed matter physics and materials science for well over a century.However,research and basic understanding of the atomic structures of liquid metals are far less than those in the solid state of the same compositions.This review serves as a condensed collection of the most important research literature published so far in this field,providing a critical and focused review of the historical research development and progress in this field since the 1920s.In particular,the development of powerful synchrotron X-ray sources and the as-sociated experimental techniques and sample environments for studying in-situ the atomic structures of different metallic systems.The key findings made in numerous pure metals and metallic alloy systems are critically reviewed and discussed with the focus on the results and new understandings of structural het-erogeneities found inside a bulk liquid,at the liquid surface or liquid-solid interface.The possible future directions of research and development on the most advanced experimental and modeling techniques are envisaged and briefly discussed as well.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
The present investigation is motivated by finding and developing an easily understandable solution in the context of unified quantum and gravitational theories. Model-based methods are applied, with emphasis on struct...The present investigation is motivated by finding and developing an easily understandable solution in the context of unified quantum and gravitational theories. Model-based methods are applied, with emphasis on structural descriptions by introducing some strong hypotheses. A subset of the introduced hypotheses led to a surprising understanding of the internal structure and construction of quarks, neutrons, protons and more complex atomic nuclei. The research work therefore focused mainly on the model-based interpretation of subatomic processes. The results obtained so far and presented in this paper are new. They consist of a generic description model for the structure of atomic nuclei. This model contains two important structural links that originate from the initial phase of the cosmological big bang. They hold atomic parts together and are involved in many known nuclear fusion and fission processes. Modifications of them, including the electron-positron annihilation process, are necessary and will be described. A new interpretation of the strong forces from the Standard Model is possible and will be given. In addition, the formation processes for electron and positron particles are considered. Based on the structural relationships, a deeper understanding of matter transformations (transmutations), early cosmological processes and dark matter has been achieved. All challenges of this work are the logical conclusions from the used hypotheses on two structural links. They need to be further investigated and verified by theoretical and experimental works. The postulated particle in this paper, as accompanying product in the electron-positron annihilation, will play a major role for the future investigations.展开更多
<p align="justify"> <span style="font-family:Verdana;"><span style="font-family:Verdana;font-size:12px;">In this work, we extend our work on the Heisenberg model of the ...<p align="justify"> <span style="font-family:Verdana;"><span style="font-family:Verdana;font-size:12px;">In this work, we extend our work on the Heisenberg model of the neutron formulated as a dwarf hydrogen-like atom under the influence of the More General Exponential Screened Coulomb Potential (MGESCP) to show that an atomic nucleus may possess a molecular structure made up of atoms bonding together by a potential used to describe the strong force associated with a generalised Yukawa MGESCP potential. We show that the neutrons and protons are arranged into narrow lattices therefore they may fold to form three-dimensional shells by bonding similar to hydrogen bonding. In particular, the nucleons may form stable structures such as that of fullerenes in which the vertices are occupied by the nucleons which are simply just protons. For example, a nucleus with a total number of 60 nucleons may arrange itself into the topological structure of a buckminsterfullerene. We also apply </span></span><span style="font-family:Verdana;"><span style="font-family:Verdana;font-size:12px;">Schr</span></span><span style="font-family:;"><span style="font-family:;font-size:12px;"></span><span style="text-align:left;widows:2;text-transform:none;background-color:#ffffff;font-style:normal;text-indent:0px;display:inline !important;font-family:Verdana;white-space:normal;orphans:2;float:none;letter-spacing:normal;font-size:12px;font-weight:400;word-spacing:0px;font-variant-ligatures:normal;font-variant-caps:normal;-webkit-text-stroke-width:0px;text-decoration-style:initial;text-decoration-color:initial;">ö</span></span><span style="font-family:Verdana;"><span style="font-family:Verdana;font-size:12px;">dinger</span></span><span style="font-family:Verdana;"><span style="font-family:Verdana;font-size:12px;"> wave equation with central field approximation to describe the quantum dynamics of nuclei of atomic atoms that now possess the physical structure of a dwarf molecular ion.</span></span> </p>展开更多
The nature and the origin of the fine structure are described. Based on the vortex model and hydrodynamics, a comprehensible interpretation of the fine structure constant is developed. The vacuum considered to have su...The nature and the origin of the fine structure are described. Based on the vortex model and hydrodynamics, a comprehensible interpretation of the fine structure constant is developed. The vacuum considered to have superfluid characteristics and elementary particles such as the electron and Hydrogen molecule are irrotational vortices of this superfluid. In such a vortex, the angular rotation ω is maintained, and the larger the radius, the slower the rotational speed. The fine structure value is derived from the ratio of the rotational speed of the boundaries of the vortex to the speed of the vortex eye in its center. Since the angular rotation is constant, the same value was derived from the ratio between the radius of the constant vortex core and the radius of the hall vortex. Therefore, the constancy of alpha is an expression of the constancy relation in the vortex structure.展开更多
AlN films with preferred c-axis orientation are deposited on Si substrates using the radio frequency(RF) magnetron sputtering method.The post-processing is carried out under the cooling conditions including high vacuu...AlN films with preferred c-axis orientation are deposited on Si substrates using the radio frequency(RF) magnetron sputtering method.The post-processing is carried out under the cooling conditions including high vacuum,low vacuum under deposition gas ambient and low vacuum under dynamic N2 ambient.Structures and morphologies of the films are analyzed by X-ray diffraction(XRD) and atomic force microscopy(AFM).The hardness and Young's modulus are investigated by the nanoindenter.The experimental results indicate that the(100) and(110) peak intensities decrease in the XRD spectra and the root-mean-square of roughness(Rrms) of the film decreases gradually with the increase of the cooling rate.The maximum values of the hardness and Young modulus are obtained by cooling in low vacuum under deposition gas ambient.The reason for orientation variation of the films is explained from the perspective of the Al-N bond formation.展开更多
Thermodynamic/dynamic modeling of liquid immiscibility in silicates is seriously hindered due to lack of in situ investigation on the structural evolution of the melt.In this work,atomic-scale structural evolution of ...Thermodynamic/dynamic modeling of liquid immiscibility in silicates is seriously hindered due to lack of in situ investigation on the structural evolution of the melt.In this work,atomic-scale structural evolution of a classic binary silicate immiscible system,SiO2–TiO2,is tracked by in situ high energy X-ray diffraction(HE-XRD).It is found that both the configuration of[SiO]and the polymerization between them are closely coupled with embedment and extraction of the metallic cations(Ti^4+).[SiO]monomer goes through deficit-oxygen and excess-polymerization before liquid–liquid separation and enables self-healing after liquid–liquid separation,which challenges the traditional cognition that[SiO4]monomer is immutable.Ti4+cations with tetrahedral oxygen-coordination first participate in the network construction before liquid separation.The four-fold Ti–O bond is broken during liquid separation,which may facilitate the movement of Ti4+across the Si–O network to form TiO2-rich nodules.The structural features of nodules were also investigated and they were found highly analogous to that of molten TiO2,which implies a parallel crystallization behavior in the two circumstances.Our results shed light on the structural evolution scenario in liquid immiscibility at atomic scale,which will contribute to constructing a complete thermodynamic/dynamic framework describing the silicate liquid immiscibility systems beyond current models.展开更多
We investigate the preparation and the control of entangled states in a system with the two-mode coherent fields interacting with a moving two-level atom via the two-photon transition. We discuss entanglement properti...We investigate the preparation and the control of entangled states in a system with the two-mode coherent fields interacting with a moving two-level atom via the two-photon transition. We discuss entanglement properties between the two-mode coherent fields and a moving two-level atom by using the quantum reduced entropy, and those between the two-mode coherent fields by using the quantum relative entropy. In addition, we examine the influences of the atomic motion and field-mode structure parameter p on the quantum entanglement of the system. Our results show that the period and the duration of the prepared maximal atom-field entangled states and the frequency of maximal two-mode field entangled states can be controlled, and that a sustained entangled state of the two-mode field, which is independent of atomic motion and the evolution time, can be obtained, by choosing appropriately the parameters of atomic motion, field-mode structure, initial state and interaction time of the system.展开更多
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.
基金supported by the National Natural Science Foundation of China[52125307(to P.G.),12404192(to R.C.S),12274061(to L.Q.)]Key Research and Development Program from the Ministry of Science and Technology(2023YFA1406301)the support from the New Cornerstone Science Foundation through the XPLORER PRIZE。
文摘The infinite-layer nickelates,proposed as analogs to superconducting cuprates,provide a promising platform for exploring the mechanisms of unconventional superconductivity.However,the superconductivity has been exclusively observed in thin films under atmospheric pressure,underscoring the critical role of the heterointerface.
基金financial support by the Australian Research Council(ARC)Discovery Project(DP200101249)。
文摘Lithium-rich oxide compounds have been recognized as promising cathode materials for high performance Li-ion batteries,owing to their high specific capacity.However,it remains a great challenge to achieve the fully reversible anionic redox reactions to realize high capacity,high stability,and low voltage hysteresis for lithiumrich cathode materials.Therefore,it is critically important to comprehensively understand and control the anionic redox chemistry of lithium-rich cathode materials,including atomic structure design,and nano-scale materials engineering technologies.Herein,we summarize the recent research progress of lithium-rich cathode materials with a focus on redox chemistry.Particularly,we highlight the oxygen-based redox reactions in lithium-rich metal oxides,with critical views of designing next generation oxygen redox lithium cathode materials.Furthermore,we purposed the most promising strategies for improving the performances of lithium-rich cathode materials with a technology-spectrum from the atomic scale to nano-scale.
基金Project supported by the National Key Research and Development Program of China (Grant No. 2017YFA0402300)the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDB34020000)the Heavy Ion Research Facility in Lanzhou (HIRFL)
文摘The research progresses on the investigations of atomic structure and collision dynamics with highly charged ions based on the heavy ion storage rings and electron ion beam traps in recent 20 years are reviewed.The structure part covers test of quantum electrodynamics and electron correlation in strong Coulomb field studied through dielectronic recombi-nation spectroscopy and VUV/x-ray spectroscopy.The collision dynamics part includes charge exchange dynamics in ion-atom collisions mainly in Bohr velocity region,ion-induced fragmentation mechanisms of molecules,hydrogen-bound and van de Waals bound clusters,interference,and phase information observed in ion-atom/molecule collisions.With this achievements,two aspects of theoretical studies related to low energy and relativistic energy collisions are presented.The applications of data relevant to key atomic processes like dielectronic recombination and charge exchanges involving highly charged ions are discussed.At the end of this review,some future prospects of research related to highly charged ions are proposed.
基金supported by the National Natural Science Foundation of China(Grant Nos.11474208 and 11565018)the Department of Education Fund Item of Gansu Province,China(Grant No.2015B-109)the Doctoral Scientific Fund Project of Longdong University,China(Grant No.XYBY1601)
文摘The atomic structure and transition properties of H-like Al embedded in hot and dense plasmas are investigated using modified GRASP2 K code. The plasma screening effect on the nucleus is described using the self-consistent field ion sphere model. The effective nuclear potential decreases much more quickly with increasing average free electron density,but increases slightly with increasing electron temperature. The variations of the transition energies, transition probabilities,and oscillator strengths with the free electron density and electron temperature are the same as that of the effective nuclear potential. The results reported in this work agree well with other available theoretical results and are useful for plasma diagnostics.
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.
基金This work was supported by the National Science Fund for Distinguished Young Scholars(No.51725103)the Rare and Precious Metals Material Genetic Engineering Project of Yunnan Province(No.202002AB080001-1)the National Natural Science Foundation of China(Grant No.52188101).All calculations have been performed on the high-performance computational cluster in the Shenyang National University Science and Technology Park.
文摘We study the local atomic structure evolution of UZr and UZr_(2) alloy melts upon solidification through ab initio molecular dynamics simulations.This is achieved by analyzing in detail the temperature dependence of structure factors,pair correlation functions,the bond angle distributions,Honeycutt-Anderson index and Voronoi tessellation analysis as well as local bond orientation order parameters.We observe that as the temperature decreases the pair correlation functions and structure factors become more structured with clear distinctions at the liquid–solid phase transition temperature.The Honeycutt-Anderson indices and Voronoi tessellation analysis indicate that the liquid phase is predominantly comprised of the icosahedra-like local structures,whose fraction increases with decreasing temperature up to the transition temperature and then abruptly drops at the transition temperature,whereas the bcc-like local atomic structures dominate during the solidification process.Furthermore,the bond orientation order analyses with\({\overline{w}}_{6}\)–\({\overline{q}}_{6}\)correlation map and bond angle distribution imply that the local structures mainly consist of the bcc-type during the solidification below the transition temperature.All the analyses are consistent with each other,showing a first-order liquid to solid phase transition for both UZr and UZr_(2) solid solutions,which only differ in different predicted transition temperatures.This work provides a comprehensive insight into the detailed local structure evolution during the solidification of the U–Zr alloy melts at the atomic level.Similar strategies used here can be extended to studying the liquid–solid phase transition in other alloy systems.
基金Supported by the National Natural Science Foundation of China under Grant No 11174082
文摘The detailed atomic structure of quasicrystals has been an open problem for decades. Here we present a quasilattiee-conserved optimization method （quasi-OPT）, under particular quasiperiodic boundary conditions. As the atomic coordinates are described by basic cells and quasilattices, we are able to maintain the self-similarity characteristics of qusicrystals with the atomic structure of the boundary region updated timely following the relaxing region. Exemplified with the study of decagonal Al-Co-Ni （d-Al-Co-Ni）, we propose a more stable atomic structure model based on Penrose quasilattice and our quasi-OPT simulations. In particular, rectangle-triangle ruIes are suggested for the local atomic structures of d-Al-Co-Ni quasicrystals.
基金supported by the National Science and Technology Major Project of China(2017-Ⅶ-0008-0102,2019-Ⅵ-0023-0140)Independent Research and Development Project of State Key Laboratory of Advanced Special Steel,Shanghai Key Laboratory of Advanced Ferrometallurgy,Shanghai University(SKLASS 2021-Z12)+2 种基金the National Natural Science Foundation of China(12074241,52130204,11929401,51861145315)the Science and Technology Commission of Shanghai Municipality(19010500500,20501130600)the Key Research Project of Zhejiang Laboratory(2021PE0AC02)。
文摘Local atomic structure evolution of pure gadolinium(Gd)and yttrium(Y)during solidification was investigated by using ab initio molecular dynamics(AIMD)simulation.The calculated results indicate that the local short-range order(SRO)in liquid Gd and Y is similar to some transitional metals with an asymmetric shape of the second peak in static structure factors.Moreover,the formation of icosahedral local motifs as a function of temperature decreases the diffusivity,which explains the connection between structure evolution and dynamic properties.In examining the topological structures of both systems,we demonstrate that small atomic displacement leads to two different types of topological sixfold rings in liquid and solid states.All analyses yield a systematic study about rare earth metals Gd and Y at the atomic level.
文摘Nanometer-sized metal clusters were prepared inside single crystalline MgO films by vacuum co-deposition of metals and MgO. The atomic structure was studied by high-resolution electron microscopy (HREM) and nm-area electron diffraction. The size of the clusters is ranging from 1 nm to 3 nm without those larger than 5 nm, and most of them have definite epitaxial orientations with the MgO matrix films. The character of the composite films is very much useful for the studies of various kinds of physical properties with anisotroPy. The physical properties such as electric transport, magnetic, optical absorption, sintering and catalytic ones were thus measured on the same samples analyzed by HREM by using high sensitivity apparatus with interest of clarifying the retationship between the atomic structure and physical properties
基金National Key Research and Development Program of China(Grant No.2016YFB0301201)the National Natural Science Foundation of China(Grant No.51425402,51371066,and 51671073).
文摘“Hydrogen in metallic glasses”has become a popular topic for material scientists,yet few studies focus on the atomic⁃scale details.Herein,by utilizing molecular dynamic simulations,the changes on the atomic structure of Cu50Zr50 metallic glasses after melt hydrogenation were systematically analyzed,with the aim of understanding the differences of mechanical behavior between these amorphous alloys.The simulated analyses indicate that the hydrogenated samples become more compact than the H⁃free one,but the fraction of the dominant coordination polyhedra with higher degree of local fivefold symmetry significantly decreases accompanied by the addition of H atoms.Accordingly,melt hydrogenation can induce much more local“soft spots”in metallic glasses to alleviate the degree of strain localization during deformation,i.e.,it has a positive influence on the deformability of glassy alloys in agreement with experimental results.
基金National Research Foundation of Korea,Grant/Award Numbers:NRF‐2019M3D1A1079303,NRF‐2021R1A2C1011415,NRF‐2021R1A2C3004019。
文摘Atomically‐dispersed copper sites coordinated with nitrogen‐doped carbon(Cu–N–C)can provide novel possibilities to enable highly selective and active electrochemical CO_(2) reduction reactions.However,the construction of optimal local electronic structures for nitrogen‐coordinated Cu sites(Cu–N_(4))on carbon remains challenging.Here,we synthesized the Cu–N–C catalysts with atomically‐dispersed edge‐hosted Cu–N_(4) sites(Cu–N_(4)C_(8))located in a micropore between two graphitic sheets via a facile method to control the concentration of metal precursor.Edge‐hosted Cu–N_(4)C_(8) catalysts outperformed the previously reported M–N–C catalysts for CO_(2)‐to‐CO conversion,achieving a maximum CO Faradaic efficiency(FECO)of 96%,a CO current density of–8.97 mA cm^(–2) at–0.8 V versus reversible hydrogen electrode(RHE),and over FECO of 90%from–0.6 to–1.0 V versus RHE.Computational studies revealed that the micropore of the graphitic layer in edge‐hosted Cu–N_(4)C_(8) sites causes the d‐orbital energy level of the Cu atom to shift upward,which in return decreases the occupancy of antibonding states in the*COOH binding.This research suggests new insights into tailoring the locally coordinated structure of the electrocatalyst at the atomic scale to achieve highly selective electrocatalytic reactions.
基金the funding and financial sup-port given by the UK Engineering and Physical Science Research Council(No.EP/L019965/1).
文摘Research into the atomic structures of metal materials in the liquid state,their dynamic evolution versus temperature until the onset of crystal nucleation has been a central research topic in condensed matter physics and materials science for well over a century.However,research and basic understanding of the atomic structures of liquid metals are far less than those in the solid state of the same compositions.This review serves as a condensed collection of the most important research literature published so far in this field,providing a critical and focused review of the historical research development and progress in this field since the 1920s.In particular,the development of powerful synchrotron X-ray sources and the as-sociated experimental techniques and sample environments for studying in-situ the atomic structures of different metallic systems.The key findings made in numerous pure metals and metallic alloy systems are critically reviewed and discussed with the focus on the results and new understandings of structural het-erogeneities found inside a bulk liquid,at the liquid surface or liquid-solid interface.The possible future directions of research and development on the most advanced experimental and modeling techniques are envisaged and briefly discussed as well.
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.
文摘The present investigation is motivated by finding and developing an easily understandable solution in the context of unified quantum and gravitational theories. Model-based methods are applied, with emphasis on structural descriptions by introducing some strong hypotheses. A subset of the introduced hypotheses led to a surprising understanding of the internal structure and construction of quarks, neutrons, protons and more complex atomic nuclei. The research work therefore focused mainly on the model-based interpretation of subatomic processes. The results obtained so far and presented in this paper are new. They consist of a generic description model for the structure of atomic nuclei. This model contains two important structural links that originate from the initial phase of the cosmological big bang. They hold atomic parts together and are involved in many known nuclear fusion and fission processes. Modifications of them, including the electron-positron annihilation process, are necessary and will be described. A new interpretation of the strong forces from the Standard Model is possible and will be given. In addition, the formation processes for electron and positron particles are considered. Based on the structural relationships, a deeper understanding of matter transformations (transmutations), early cosmological processes and dark matter has been achieved. All challenges of this work are the logical conclusions from the used hypotheses on two structural links. They need to be further investigated and verified by theoretical and experimental works. The postulated particle in this paper, as accompanying product in the electron-positron annihilation, will play a major role for the future investigations.
文摘<p align="justify"> <span style="font-family:Verdana;"><span style="font-family:Verdana;font-size:12px;">In this work, we extend our work on the Heisenberg model of the neutron formulated as a dwarf hydrogen-like atom under the influence of the More General Exponential Screened Coulomb Potential (MGESCP) to show that an atomic nucleus may possess a molecular structure made up of atoms bonding together by a potential used to describe the strong force associated with a generalised Yukawa MGESCP potential. We show that the neutrons and protons are arranged into narrow lattices therefore they may fold to form three-dimensional shells by bonding similar to hydrogen bonding. In particular, the nucleons may form stable structures such as that of fullerenes in which the vertices are occupied by the nucleons which are simply just protons. For example, a nucleus with a total number of 60 nucleons may arrange itself into the topological structure of a buckminsterfullerene. We also apply </span></span><span style="font-family:Verdana;"><span style="font-family:Verdana;font-size:12px;">Schr</span></span><span style="font-family:;"><span style="font-family:;font-size:12px;"></span><span style="text-align:left;widows:2;text-transform:none;background-color:#ffffff;font-style:normal;text-indent:0px;display:inline !important;font-family:Verdana;white-space:normal;orphans:2;float:none;letter-spacing:normal;font-size:12px;font-weight:400;word-spacing:0px;font-variant-ligatures:normal;font-variant-caps:normal;-webkit-text-stroke-width:0px;text-decoration-style:initial;text-decoration-color:initial;">ö</span></span><span style="font-family:Verdana;"><span style="font-family:Verdana;font-size:12px;">dinger</span></span><span style="font-family:Verdana;"><span style="font-family:Verdana;font-size:12px;"> wave equation with central field approximation to describe the quantum dynamics of nuclei of atomic atoms that now possess the physical structure of a dwarf molecular ion.</span></span> </p>
文摘The nature and the origin of the fine structure are described. Based on the vortex model and hydrodynamics, a comprehensible interpretation of the fine structure constant is developed. The vacuum considered to have superfluid characteristics and elementary particles such as the electron and Hydrogen molecule are irrotational vortices of this superfluid. In such a vortex, the angular rotation ω is maintained, and the larger the radius, the slower the rotational speed. The fine structure value is derived from the ratio of the rotational speed of the boundaries of the vortex to the speed of the vortex eye in its center. Since the angular rotation is constant, the same value was derived from the ratio between the radius of the constant vortex core and the radius of the hall vortex. Therefore, the constancy of alpha is an expression of the constancy relation in the vortex structure.
基金supported by the National Natural Science Foundation of China (No.50972105)Tianjin Natural Science Foundation (Nos.09JCZDJC16500,08JCZDJC22700 and 10SYSYJC27700)
文摘AlN films with preferred c-axis orientation are deposited on Si substrates using the radio frequency(RF) magnetron sputtering method.The post-processing is carried out under the cooling conditions including high vacuum,low vacuum under deposition gas ambient and low vacuum under dynamic N2 ambient.Structures and morphologies of the films are analyzed by X-ray diffraction(XRD) and atomic force microscopy(AFM).The hardness and Young's modulus are investigated by the nanoindenter.The experimental results indicate that the(100) and(110) peak intensities decrease in the XRD spectra and the root-mean-square of roughness(Rrms) of the film decreases gradually with the increase of the cooling rate.The maximum values of the hardness and Young modulus are obtained by cooling in low vacuum under deposition gas ambient.The reason for orientation variation of the films is explained from the perspective of the Al-N bond formation.
基金supported by the National Natural Science Foundation of China-Excellent Young Scholars(No.51922068)the National Key Research and Development Program(No.2017YFA0403800)+1 种基金the National Natural Science Foundation of China(Nos.51727802,51821001 and 51971138)Shanghai Pujiang Program(No.19PJ1404400)。
文摘Thermodynamic/dynamic modeling of liquid immiscibility in silicates is seriously hindered due to lack of in situ investigation on the structural evolution of the melt.In this work,atomic-scale structural evolution of a classic binary silicate immiscible system,SiO2–TiO2,is tracked by in situ high energy X-ray diffraction(HE-XRD).It is found that both the configuration of[SiO]and the polymerization between them are closely coupled with embedment and extraction of the metallic cations(Ti^4+).[SiO]monomer goes through deficit-oxygen and excess-polymerization before liquid–liquid separation and enables self-healing after liquid–liquid separation,which challenges the traditional cognition that[SiO4]monomer is immutable.Ti4+cations with tetrahedral oxygen-coordination first participate in the network construction before liquid separation.The four-fold Ti–O bond is broken during liquid separation,which may facilitate the movement of Ti4+across the Si–O network to form TiO2-rich nodules.The structural features of nodules were also investigated and they were found highly analogous to that of molten TiO2,which implies a parallel crystallization behavior in the two circumstances.Our results shed light on the structural evolution scenario in liquid immiscibility at atomic scale,which will contribute to constructing a complete thermodynamic/dynamic framework describing the silicate liquid immiscibility systems beyond current models.
基金Project supported by the National Natural Science Foundation of China （Grant No 19874020）, the Natural Science Foundation of Hunan Province, China （Grant No 05JJ30004）, and the Scientific Research Fund of Hunan Provincial Education Department, China（Grant No 03c543）.
文摘We investigate the preparation and the control of entangled states in a system with the two-mode coherent fields interacting with a moving two-level atom via the two-photon transition. We discuss entanglement properties between the two-mode coherent fields and a moving two-level atom by using the quantum reduced entropy, and those between the two-mode coherent fields by using the quantum relative entropy. In addition, we examine the influences of the atomic motion and field-mode structure parameter p on the quantum entanglement of the system. Our results show that the period and the duration of the prepared maximal atom-field entangled states and the frequency of maximal two-mode field entangled states can be controlled, and that a sustained entangled state of the two-mode field, which is independent of atomic motion and the evolution time, can be obtained, by choosing appropriately the parameters of atomic motion, field-mode structure, initial state and interaction time of the system.
