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Programmable repulsive potential for tight-binding from ChenM?bius inversion theorem

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Science China(physics,Mechanics & Astronomy) 2024年第1期 75-87页

作者： Jian-Gao Li Jin-Kun Tang Hong-Quan Song Gotthard Seifert Dong-Bo Zhang College of nuclear Science and Technology Beijing Normal University department of physics Beijing Normal University College of physics and Telecommunication engineering Zhoukou Normal University Theoretische Chemie Technische Universit?t Dresden

An accurate total energy calculation is essential in materials computation. To date, many tight-binding(TB) approaches based on parameterized hopping can produce electronic structures comparable to those obtained using first-principles ***, TB approaches still have limited applicability for determining material properties derived from the total energy. That is, the predictive power of the TB total energy is impaired by an inaccurate evaluation of the repulsive energy. The complexity associated with the parametrization of TB repulsive potentials is the weak link in this evaluation. In this study, we propose a new method for obtaining the pairwise TB repulsive potential for crystalline materials by employing the Chen-M?bius inversion theorem. We show that the TB-based phonon dispersions, calculated using the resulting repulsive potential, compare well with those obtained by first-principles calculations for various systems, including covalent and ionic bulk materials and twodimensional materials. The present approach only requires the first-principles total energy and TB electronic band energy as input and does not involve any parameters. This striking feature enables us to generate repulsive potentials programmatically.

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Electron kinetic effects in back-stimulated Raman scattering bursts driven by broadband laser pulses

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Matter and Radiation at Extremes 2024年第4期9卷 54-67页

作者： Q.K.Liu L.Deng Q.Wang X.Zhang F.Q.Meng Y.P.Wang Y.Q.Gao H.B.Cai S.P.Zhu Graduate School China Academy of Engineering PhysicsBeijing 100088China Institute of Applied physics and Computational Mathematics Beijing 100094China School of nuclear Science and Technology University of Science and Technology of ChinaHefei 230026China Shanghai Institute of Laser Plasma Shanghai 201800China HEDPS Center for Applied Physics and TechnologyPeking UniversityBeijing 100871China School of physics Zhejiang UniversityHangzhou 310027China

We examine electron kinetic effects in broadband-laser-driven back-stimulated Raman scattering(BSRS)bursts using particle-in-cell *** bursts occur during the nonlinear stage,causing reflectivity spikes and generating large numbers of hot ***-duration simulations are performed to observe burst events,and a simplified model is developed to eliminate the interference of the broadband laser’s random intensity *** the simplified model,we isolate and characterize the spectrum of electron plasma *** spectrum changes from a sideband structure to a turbulence-like structure during the burst.A significant asymmetry in the spectrum is *** asymmetry is amplified and transferred to electron phase space by high-intensity broadband laser pulses,leading to violent vortex-merging and generation of hot *** proportion of hot electrons increases from 6.76%to 14.7%during a single violent burst *** demonstrate that kinetic effects profoundly influence the BSRS evolution driven by broadband lasers.

关键词： scattering kinetic simplified

Systematic study of the synthesis of heavy and superheavy nuclei in 48Ca-induced fusion-evaporation reactions

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nuclear Science and Techniques 2024年第7期35卷 157-172页

作者： Shi-Hao Zhu Tian-Liang Zhao Xiao-Jun Bao department of physics Collaborative Innovation Center for Quantum EffectsKey Laboratory of Low Dimensional Quantum Structures and Quantum Control of Ministry of EducationHunan Normal UniversityChangsha410081China School of nuclear Science and Technology Lanzhou UniversityLanzhou730000China School of physics Xi’an Jiaotong UniversityXi’an710049China

We systematically studied the evaporation residue cross sections of ^(48)Ca-induced reactions on lanthanide and actinide target nuclei under the Dinuclear System(DNS)model framework to check the reliability and applicability of the *** produce new proton-rich Fl and Lv isotopes through hot fusion reactions in the superheavy element region with Z≥104,we utilized the reactions ^(48)Ca+^(236,238,239) Pu and ^(48)Ca+^(242,243,244,250) ***,owing to the detection limit of available equipment(0.1 pb),only 283Fl and 287−289Lv,which have the maximum evaporation residue cross section values of 0.149,0.130,9.522,and 0.309 pb,respectively,can be ***,to produce neutron-deficient isotopes of actinides near the proton drip line with Z=93−100,we attempted to generate the new isotopes(224−227Pu,228−232,237Cm)using the reactions ^(48)Ca+180,182,183 W and ^(48)Ca+^(184,186,187,192) *** maximum evaporation residue cross section values are 0.07,0.06,0.26,and 0.30 nb for the former set of reactions,and 1.96 pb,5.73 pb,12.16 pb,19.39 pb,54.79 pb,and 6.45 nb for the latter,*** results are expected to provide new information for the future synthesis of unknown neutron-deficient isotopes.

关键词： Dinuclear system(DNS)model Evaporation residue cross section Neutron-deficient isotopes

On-chip ultrafast stackable dielectric laser positron accelerator

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Chinese physics B 2024年第3期33卷 350-354页

作者：孙斌何阳帆潘晨浩樊思劼王度王少义赵宗清 department of Plasma physics and Fusion engineering School of Nuclear Science and TechnologyUniversity of Science and Technology of ChinaHefei 230026China National Key Laboratory of Plasma physics Research Center of Laser FusionChina Academy of Engineering PhysicsMianyang 621900China School of Physical Science and Technology ShanghaiTech UniversityShanghai 201210China State Key Laboratory of High Field Laser physics and Chinese Academy of Sciences Center for Excellence in Ultra-Intense Laser Science Shanghai Institute of Optics and Fine MechanicsChinese Academy of SciencesShanghai 201800China department of engineering physics Tsinghua UniversityBeijing 100084China The Institute of Technological Sciences Wuhan UniversityWuhan 430072China

We present a first on-chip positron accelerator based on dielectric laser *** innovative approach significantly reduces the physical dimensions of the positron acceleration apparatus,enhancing its feasibility for diverse *** utilizing a stacked acceleration structure and far-infrared laser technology,we are able to achieve a seven-stage acceleration structure that surpasses the distance and energy gain of using the previous dielectric laser acceleration ***,we are able to compress the positron beam to an ultrafast sub-femtosecond scale during the acceleration process,compared with the traditional methods,the positron beam is compressed to a greater *** also demonstrate the robustness of the stacked acceleration structure through the successful acceleration of the positron beam.

关键词： dielectric laser accelerator positron accelerator high gradient accelerator inverse Cherenkov effect

Synthesis of carbon nitride in potassium hydroxide molten salt for efficient uranium extraction from radioactive wastewater

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Frontiers of Environmental Science & engineering 2024年第8期18卷 89-99页

作者： Shuang Liu Junhan Luo Daniel-James Maguire Liyuan Zheng Zhe Wang Yuexiang Lu Institute of nuclear and New Energy Technology Tsinghua UniversityBeijing 100084China nuclear Research Institute for Future Technology and Policy Seoul National UniversitySeoul 08826Republic of Korea department of Earth Sciences University of CambridgeCambridge CB23EQUK The MOE Key Laboratory of Resources and Environmental System Optimization College of Environmental Science and EngineeringNorth China Electric Power UniversityBeijing 102206China

Photocatalysis-assisted removal of uranium has been proven as an effective method for the elimination of radioactive pollution from *** this work,carbon nitride materials were synthesized in potassium hydroxide(KOH)molten salt and applied to photocatalytic uranyl *** materials were confirmed to possess the triazine-s-heptazine structure by NMR,XPS and UV-Vis characterization,and exhibited a wider visible light absorption than graphitic carbon nitride(g-C_(3)N_(4)).The photocatalytic activity of the carbon nitride materials was tailored by varying the precursor mass *** carbon nitride obtained at 80%melamine as precursor(K-CN-80)exhibited the highest photocatalytic extraction ability and its photocatalytic reaction rate is 6.6 times faster than that of g-C_(3)N_(4).The influence of sacrificial agents was studied and the results showed that triethanolamine inhibited U(Ⅵ)photoreduction,but methanol can accelerate U(Ⅵ)photoreduction by consuming photogenerated *** unary KOH molten salt synthesis method has exceptional potential applications in the preparation of carbon nitrides,and the obtained products showed potential in extracting U(Ⅵ)from aqueous solutions for use in nuclear fuel industry and for U(Ⅵ)environmental pollution cleanup.

关键词： Uranium Carbon nitride Molten salt Photocatalysis Radioactive wastewater

Rheo-NMR: A versatile hyphenated technique for capturing molecular dynamics and structure under flow

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Magnetic Resonance Letters 2024年第1期4卷 50-60页

作者： Yuqi Xiong Zishuo Wu Lei Wu Chengyan Li Wei Chen National Synchrotron Radiation Laboratory Anhui Provincial Engineering Laboratory of Advanced Functional Polymer FilmCAS Key Laboratory of Soft Matter ChemistryUniversity of Science and Technology of ChinaHefei230026China department of Accelerator Science and engineering physics School of Nuclear Science and TechnologyUniversity of Science and Technology of ChinaHefei230026China

The general development of Rheo-NMR during the last four decades as well as selective hyphenated apparatuses is *** on different magnet types,the current review is divided into two categories,namely low-field and high-field NMR,while the timedomain NMR is normally applied in the former case and the frequency-domain NMR is adopted in the latter *** on different rheometer cells,it can be further divided into tensile and shear mode *** combination of various rheometer cells and NMR facility guarantees our acquisition of molecular level structure and dynamics information under flow conditions,which is crucial for our understanding of the molecular origin of complex fluids.A personal perspective is also presented at last to highlight possible development in this direction.

关键词： Rheo-NMR Polymer deformation mechanism Polymer rheology Viscoelastic property

Adhesion property of AlCrNbSiTi high-entropy alloy coating on zirconium:experimental and theoretical studies

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nuclear Science and Techniques 2024年第8期35卷 79-91页

作者： Bao‑Liang Zhang Wen‑Guan Liu Meng‑He Tu Can Fang Yan Liu Yu‑Hui Wang Yong Hu Hui Wang China Institute of Atomic Energy Beijing 102413China Sino‑French Institute of nuclear engineering and Technology Sun Yat-Sen UniversityZhuhai 519082China School of Power and Mechanical engineering Wuhan UniversityWuhan 430072China

Experimental scratch tests and first-principles calculations were used to investigate the adhesion property of AlCrNbSiTi high-entropy alloy(HEA)coatings on zirconium *** HEA and Cr coatings were deposited on Zr alloy substrates using multi-arc ion plating technology,and scratch tests were subsequently conducted to estimate the adhesion property of the *** results indicated that Cr coatings had better adhesion strength than HEA coatings,and the HEA coatings showed *** special quasi-random structure approach was used to build HEA models,and Cr/Zr and HEA/Zr interface models were employed to investigate the cohesion between the coatings and Zr substrate using first-principles *** calculated interface energies showed that the cohesion between the Cr coating and the Zr substrate was stronger than that of the HEA coating with *** contrary to Al or Si in the HEA coating,Cr,Nb,and Ti atoms binded strongly with Zr *** on the calculated elastic constants,it was found that low Cr and high Al content decreased the mechanical performances of HEA ***,this study demonstrated the utilization of a combined approach involving first-principles calculations and experimental studies for future HEA coating development.

关键词： High-entropy alloy coating Cr coating Adhesion property Scratch test First-principles calculation

Boron-doped high-entropy oxide toward high-rate and long-cycle layered cathodes for wide-temperature sodium-ion batteries

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Journal of Energy Chemistry 2024年第8期95卷 577-587,I0012页

作者： Yuzhen Dang Zhe Xu Yurong Wu Runguo Zheng Zhiyuan Wang Xiaopin Lin Yanguo Liu Zheng-Yao Li Kai Sun Dongfeng Chen Dan Wang School of Materials Science and engineering Northeastern UniversityShenyang 110819LiaoningChina School of Resources and Materials Northeastern University at QinhuangdaoQinhuangdao 066004HebeiChina Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province Qinhuangdao 066004HebeiChina Neutron Scattering Laboratory Department of Nuclear PhysicsChina Institute of Atomic EnergyBeijing 102413China

03-type layered metal oxides hold great promise for sodium-ion batteries cathodes owing to their energy density ***,the severe irreversible phase transition and sluggish Na^(+)diffusion kinetics pose significant challenges to achieve high-performance layered ***,a boron-doped03-type high entropy oxide Na(Fe_(0.2)Co_(0.15)Cu_(0.05)Ni_(0.2)Mn_(0.2)Ti_(0.2))B_(0.02)O_(2)(NFCCNMT-B_(0.02))is designed and the covalent B-O bonds with high entropy configuration ensure a robust layered *** obtained cathode NFCCNMT-B_(0.02)exhibits impressive cycling performance(capacity retention of 95%and 82%after100 cycles and 300 cycles at 1 and 10 C,respectively)and outstanding rate capability(capacity of 83 mAh g^(-1)at 10 C).Furthermore,the NFCCNMT-B_(0.02)demonstrates a superior wide-temperature performance,maintaining the same capacity level(113,4 mAh g^(-1)@-20℃,121 mAh g^(-1)@25℃,and 119 mAh g^(-1)@60℃)and superior cycle stability(90%capacity retention after 100 cycles at 1 C at-20℃).The high-entropy configuration design with boron doping strategy contributes to the excellent sodium-ion storage *** high-entropy configuration design effectively suppresses irreversible phase transitions accompanied by small volume changes(ΔV=0.65 A3).B ions doping expands the Na layer distance and enlarges the P3 phase region,thereby enhancing Na^(+)diffusion *** work offers valuable insights into design of high-performance layered cathodes for sodium-ion batteries operating across a wide temperature.

关键词： High entropy oxide Born substitution Phase transition Na~+diffusion kinetics Sodium-ion batteries

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核物质中张量力效应的相对论第一性原理研究

Science Bulletin 2024年第14期69卷 2166-2169页

作者：王锶博童辉王宸璨赵强 Peter Ring 孟杰 department of physics and Chongqing Key Laboratory for Strongly Coupled physics Chongqing UniversityChongqing 401331China Helmholtz Institute for Radiation and nuclear physics University of BonnBonn D-53115Germany School of physics and Astronomy Sun Yat-sen UniversityZhuhai 519082China Center for Exotic nuclear Studies Institute for Basic ScienceDaejeon 34126South Korea department of physics Technical University of MunichGarching D-85747Germany State Key Laboratory of nuclear physics and Technology School of PhysicsPeking UniversityBeijing 100871China

As a crucial ingredient of the nucleon-nucleon(NN)interaction,the tensor force has an important impact on the structural and dynamical properties of the nuclear many-body system,particularly the properties of exotic nuclei far away from the stability,which are crucial for understanding the nucleosynthesis in nuclear *** efforts have been devoted to studying the influence of the tensor force in the effective NN interaction in the nuclear medium within the configuration interaction shell model[1]and the density functional theories(DFTs)[2].Due to the difference of modeling the effective NN interaction and the difficulty of determining the tensor-force strengths in finite nuclei,the tensorforce effects in nuclear physics still need to be fully settled.

关键词：张量力核物质 tensor