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atomic structure and collision dynamics with highly charged ions

Chinese Physics B 2022年第9期31卷 13-40页

作者： Xinwen Ma Shaofeng Zhang Weiqiang Wen Zhongkui Huang Zhimin Hu Dalong Guo Junwen Gao Bennaceur Najjari Shenyue Xu Shuncheng Yan Ke Yao Ruitian Zhang Yong Gao Xiaolong Zhu Institute of Modern Physics Chinese Academy of SciencesLanzhou 730000China University of Chinese Academy of Sciences Beijing 100049China Key Laboratory of atomic and Molecular Physics and Functional Materials of Gansu Province College of Physics and Electronic EngineeringNorthwest Normal UniversityLanzhou 730070China Key Laboratory of Radiation Physics and Technology of the Ministry of Education Sichuan UniversityChengdu 610064China Department of Physics Hangzhou Normal UniversityHangzhou 311121China Shanghai EBIT Laboratory Key Laboratory of Nuclear Physics and Ion-Beam Application(MOE)Fudan UniversityShanghai 200433China

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 *** structure part covers test of quantum electrodynamics and electron correlation in strong Coulomb field studied through dielectronic recombi-nation spectroscopy and VUV/x-ray *** 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 *** this achievements,two aspects of theoretical studies related to low energy and relativistic energy collisions are *** applications of data relevant to key atomic processes like dielectronic recombination and charge exchanges involving highly charged ions are *** the end of this review,some future prospects of research related to highly charged ions are proposed.

关键词： highly charged ion atomic structure collision dynamics quantum electrodynamics fragmentation mechanisms relativistic effects electron correlation

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atomic structure and transition properties of H-like Al in hot and dense plasmas

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Chinese Physics B 2017年第1期26卷 160-169页

作者： Xiang-Fu Li Gang Jiang Hong-Bin Wang Qian Sun Institute of atomic and Molecular Physics Sichuan University Chengdu 610065 China College of Electrical Engineering Longdong University Qingyang 745000 China The Key Laboratory of High Energy Density Physics and Technology of Ministry of Education Chengdu 610065 China

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.

关键词： H-like Al strongly-coupled plasmas atomic structure transition properties

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Insight into the growth behaviors of MoS_(2)nanograins influenced by step edges and atomic structure of the substrate

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Nano Research 2022年第8期15卷 7646-7654页

作者： Shuangyue Wang Ni Yang Mengyao Li Ji Zhang Ashraful Azam Yin Yao Xiaotao Zu Liang Qiao Peter Reece John Stride Jack Yang Sean Li School of Materials Science and Engineering UNSW SydneyNSW 2052Australia School of Physics University of Electronic Science and Technology of ChinaChengdu 610054China School of Physics UNSW SydneyNSW 2052Australia School of Chemistry UNSW SydneyNSW 2052Australia

The step edges and intrinsic atomic structure of single-crystal substrate play a critical role in determining the growth pathways of transition metal dichalcogenide(TMD)grains,particularly whether the TMDs will grow into wafer-scale single-crystal or anisotropic ***,we investigate the growth behaviours of the MoS_(2)nanograins on(0001)and()sapphire *** one hand,the step edges formed on the(0001)surface after thermal treatment are found to promote the macroscopic aggregation of MoS_(2)nanograins and to form unidirectional large triangular islands along with thesteps in the annealing process,while on the pristine(0001)surface,the MoS_(2)nanograins grow into a random network-like ***,oxygen treatment on the substrate can further enhance the growth of MoS_(2)*** electron microscopy and fast Fourier transform patterns reveal that the substrate could modulate the orientation of MoS_(2)nanograins during their growing *** the other hand,the MoS_(2)nanograins on the surface could self-assemble into one-dimensional nanoribbons due to the strong structural anisotropy of the *** addition,the ratio of Raman intensities for peaks that correspond to the and A1g phonon modes shows a linear relationship with the grain size due to the change of the“phonon confinement”.Moreover,new peaks located at 226 and 280 cm−1 can be observed in the off-resonant and resonant Raman spectra for the MoS_(2)nanograin samples,respectively,which can be attributed to the scatterings from the edges of as-fabricated MoS_(2)nanostructures.

关键词： MoS_(2)nanograins growth behaviors step edges atomic structure Raman spectra evolution UV-vis absorption

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Directly imaging of the atomic structure of luminescent centers in CaYAlO_(4):Ce^(3+)

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Nano Research 2023年第2期16卷 3004-3009页

作者： Yalong Zhai Xuewei Yang Shu-Na Zhao Pei Liu Jun Lin Yang Zhang School of Materials Science and Engineering Center of Advanced Analysis&Gene SequencingZhengzhou UniversityZhengzhou 450001China State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022China DTU Nanolab.Technical University of Denmark Fysikvej2800 Kgs.LyngbyDenmark Green Catalysis Center and College of Chemistry Zhengzhou UniversityZhengzhou 450001China

Lanthanides(Ln^(3+))doped luminescent materials play critical roles in lighting and display *** increasing experimental and theoretical research have been carried out on aluminate-based phosphors for white light-emitting diodes(WLEDs)over the past decades,most investigation was mainly focused on their luminescent properties;therefore,the local structure of the light emission center remains ***,doping-induced local composition and structure modification around the luminescent centers have yet to be *** this study,we use advanced electron microscopy techniques including electron diffraction(ED),high-resolution transmission electron microscopy(HRTEM),high-angle annular dark-field scanning transmission electron microscopy(HAADF-STEM),in combination with energy dispersive X-ray spectroscopy(EDX)and electron energy loss spectroscopy(EELS),to reveal atomically resolved crystalline and chemical structure of Ce^(3+)doped *** microscopic results prove substantial microstructural and compositional inhomogeneities in Ce^(3+)doped CaYAlO_(4),especially the appearance of Ce dopant clustering and Ce^(3+)/Ce^(4+)valence *** research provides a new understanding the structure of Ln^(3+)doped luminescent materials and will facilitate the materials design for next-generation WLEDs luminescent materials.

关键词： luminescent white light-emitting diodes(WLEDs) rare earth element atomic structure chemical structure

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Oxygen redox chemistry in lithium-rich cathode materials for Li-ion batteries:Understanding from atomic structure to nano-engineering

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Nano Materials Science 2022年第4期4卷 322-338页

作者： Majid Farahmandjou Shuoqing Zhao Wei-Hong Lai Bing Sun Peter.H.L.Notten Guoxiu Wang Centre for Clean Energy Technology School of Mathematical and Physical SciencesFaculty of ScienceUniversity of Technology SydneySydneyNSW2007Australia Department of Chemical Engineering and Chemistry Eindhoven University of Technology5600MBEindhoventhe Netherlands Fundamental Electrochemistry(IEK9) Forschungszentrum JülichD-52425JülichGermany

Lithium-rich oxide compounds have been recognized as promising cathode materials for high performance Li-ion batteries,owing to their high specific ***,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 ***,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 ***,we summarize the recent research progress of lithium-rich cathode materials with a focus on redox ***,we highlight the oxygen-based redox reactions in lithium-rich metal oxides,with critical views of designing next generation oxygen redox lithium cathode ***,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.

关键词： Oxygen redox chemistry Lithium-rich cathode Li-ion batteries atomic structure Nano-engineering

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Molecular Dynamics Study on Interfacial Energy and atomic structure of Ag/Ni and Cu/Ni Heterophase System

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Journal of Materials Science & Technology 2004年第6期20卷 644-648页

作者： HaijiangLIU ShaoqingWANG AnDU CaibeiZHANG CollegeofSciences NortheasternUniversityShenyang110004China ShenyangNationalLaboratoryforMaterialsScience InstituteofMetalResearchChineseAcademyofSciencesShenyang110016China

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.

关键词： Molecular dynamics Interfacial energy atomic structure Heterophase boundary

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The atomic structure and the properties of Ununbium (Z=112) and Mercury (Z=80)

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Science China(Physics,Mechanics & Astronomy) 2007年第6期50卷 707-715页

作者： S.FRITZSCHE B.FRICKE Institut fr Physik Universita..t Kassel 34132Germany

A super heavy element Uub (z = 112) has been studied theoretically in conjunction with rela-tivistic effects and the effects of electron *** atomic structure and the oscillator strengths of low-lying levels have been calculated,and the ground states have also been determined for the singly and doubly charged ions. The influence of relativity and correlation effects to the atomic properties of such a super heavy element has been investigated in detail. The results have been compared with the properties of an element Hg. Two energy levels at wave numbers 64470 and 94392 are suggested to be of good candidates for experimental observations.

关键词： super heavy element atomic structure relativistic effects electron correlation effects MCDF method

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Investigations about the atomic structure and Mechanical Behavior of Metallic Glasses after Melt Hydrogenation

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Journal of Harbin Institute of Technology(New Series) 2020年第3期27卷 189-195页

作者： Binbin Wang Yanqing Su Liangshun Luo Liang Wang Ruirun Chen Jingjie Guo Hengzhi Fu National Key Laboratory for Precision Hot Processing of Metals School of Materials Science and EngineeringHarbin Institute of TechnologyHarbin 150001China

“Hydrogen in metallic glasses”has become a popular topic for material scientists,yet few studies focus on the atomic⁃scale ***,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 *** 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 ***,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.

关键词： amorphous alloys molecular dynamic simulations atomic structure deformation melt hydrogenation

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Interplay between the atomic structures and superconductivity of two-monolayer Pb films

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Science China(Physics,Mechanics & Astronomy) 2024年第1期67卷 90-98页

作者： Kun Xie Ze Huang Pengju Li Yumin Xia Desheng Cai Yitong Gu Yuzhou Liu Fangliang Cai Runxiao Zhang Haohao Shi Ping Cui Shengyong Qin International Center for Quantum Design of Functional Materials(ICQD) University of Science and Technology of ChinaHefei 230026China CAS Key Laboratory of Strongly Coupled Quantum Matter Physics Department of PhysicsUniversity of Science and Technology of ChinaHefei 230026China Hefei National Laboratory University of Science and Technology of ChinaHefei 230088China

Superconductors with reduced dimensionality have been widely explored for their exotic superconducting ***,at the two-dimensional limit,two-monolayer Pb films with two types of structures provide an ideal platform to unveil the underlying superconducting mechanism[Science 324,1314(2009)].Here,by combining scanning tunneling microscopy(STM)with the first-principle calculations,we successfully identify that these two types have different atomic lattice structures with varying stacking phases,which further enables us to calculate the phonon spectrum and electron phonon coupling strength of each *** theoretical calculations are in good agreement with tunneling spectroscopy measurements of the superconducting transition temperatures(T_(c)),which established a correlation between atomic structures and ***,it was observed that the higher T_(c)of these two types also possess higher out-of-plane upper critical magnetic fields(Hc2).These findings will provide important new insights into two-dimensional superconductivity at the atomic level.

关键词： 2 ML Pb films superconductivity atomic structure scanning tunneling microscopy first-principle calculations

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Improvement of mechanical properties and investigation of strengthening mechanisms on the Ti_(3)AlC_(2) ceramic with nanosized WC addition

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Journal of Advanced Ceramics 2024年第6期13卷 861-876页

作者： Yi Zhong Ying Liu Qinkai Jiang Na Jin Zifeng Lin Jinwen Ye School of Materials Science&Engineering Sichuan UniversityChengdu 610065China Yibin R&D Park Yibin Industrial Technology Research InstituteSichuan UniversityYibin 644005China

Ti_(3)AlC_(2) (TAC) has great potential for use as an ablation material in aerospace applications due to its great oxidation/ablation resistance, but its high-temperature strength and thermal shock resistance still have much room for simultaneous improvement under fast temperature variation conditions. Herein, we used Ti_(3)AlC_(2) and WC powders as raw materials and successfully fabricated textured (Ti,W)_(3)AlC_(2) ceramic with small amounts of TiC and Al_(2)O_(3), and room temperature mechanical properties such as flexural strength (1146±46.9 MPa), fracture toughness (11.78±0.44 MPa·m^(1/2)), and hardness (5.81±0.11 GPa) at 5 wt% WC addition were achieved. The high-temperature strength of the ceramic was significantly improved, and better thermal shock resistance from 298 to 1173 K was simultaneously acquired together with the regulation of the elastic modulus, thermal conductivity, and thermal expansion coefficient, providing (Ti,W)_(3)AlC_(2) with more possibilities for fast-temperature variation applications. Strengthening and toughening mechanisms were proposed. Scanning transmission electron microscopy high-angle annular dark-field imaging (STEM-HADDF) showed that W randomly replaced the Ti1 and Ti2 sites of Ti_(3)AlC_(2), providing a good reference for establishing crystal models, and further density functional theory (DFT) calculations based on these models indicated a higher fracture energy of (Ti,W)_(3)AlC_(2) along different crystal planes, providing superior resistance to transgranular fracture;a lower mismatch degree of (Ti,W)_(3)AlC_(2)/Al_(2)O_(3) resulted in stronger interface bonding, resulting in greater resistance to intergranular fracture as well as more balanced stress distributions at different interfaces.

关键词： mechanical properties solid solution MAX phase transmission electron microscopy(TEM) ceramic atomic structure

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