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A deep learning interatomic potential suitable for simulating radiation damage in bulk tungsten

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Tungsten 2024年第2期6卷 304-322页

作者： Chang-Jie Ding Ya-Wei Lei Xiao-Yang Wang Xiao-Lin Li Xiang-Yan Li Yan-Ge Zhang Yi-Chun Xu Chang-Song Liu Xue-Bang Wu key laboratory of Materials Physics Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China Science Island University of Science and Technology of ChinaHefei 230026China laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China

So far, it has been a challenge for existing interatomic potentials to accurately describe a wide range of physical properties and maintain reasonable efficiency. In this work, we develop an interatomic potential for simulating radiation damage in body-centered cubic tungsten by employing deep potential, a neural network-based deep learning model for representing the potential energy surface. The resulting potential predicts a variety of physical properties consistent with first-principles calculations, including phonon spectrum, thermal expansion, generalized stacking fault energies, energetics of free surfaces, point defects, vacancy clusters, and prismatic dislocation loops. Specifically, we investigated the elasticity-related properties of prismatic dislocation loops, i.e., their dipole tensors, relaxation volumes, and elastic interaction energies. This potential is found to predict the maximal elastic interaction energy between two 1/2 loops better than previous potentials, with a relative error of only 7.6%. The predicted threshold displacement energies are in reasonable agreement with experimental results, with an average of 128 eV. The efficiency of the present potential is also comparable to the tabulated gaussian approximation potentials and modified embedded atom method potentials, meanwhile, can be further accelerated by graphical processing units. Extensive benchmark tests indicate that this potential has a relatively good balance between accuracy, transferability, and efficiency.

关键词： Machine learning Deep learning Interatomic potential Radiation damage Tungsten

Interfacial reinforcement of core-shell HMX@energetic polymer composites featuring enhanced thermal and safety performance

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Defence Technology（防务技术） 2024年第1期31卷 387-399页

作者： Binghui Duan Hongchang Mo Bojun Tan Xianming Lu Bozhou Wang Ning Liu Xi'an Modern chemistry Research Institute Xi'an710065People's Republic of China state key laboratory of Fluorine&Nitrogen Chemicals Xi'an710065People's Republic of China

The weak interface interaction and solid-solid phase transition have long been a conundrum for 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane(HMX)-based polymer-bonded explosives(PBX).A two-step strategy that involves the pretreatment of HMX to endow—OH groups on the surface via polyalcohol bonding agent modification and in situ coating with nitrate ester-containing polymer,was proposed to address the problem.Two types of energetic polyether—glycidyl azide polymer(GAP)and nitrate modified GAP(GNP)were grafted onto HMX crystal based on isocyanate addition reaction bridged through neutral polymeric bonding agent(NPBA)layer.The morphology and structure of the HMX-based composites were characterized in detail and the core-shell structure was validated.The grafted polymers obviously enhanced the adhesion force between HMX crystals and fluoropolymer(F2314)binder.Due to the interfacial reinforcement among the components,the two HMX-based composites exhibited a remarkable increment of phase transition peak temperature by 10.2°C and 19.6°C with no more than 1.5%shell content,respectively.Furthermore,the impact and friction sensitivity of the composites decreased significantly as a result of the barrier produced by the grafted polymers.These findings will enhance the future prospects for the interface design of energetic composites aiming to solve the weak interface and safety concerns.

关键词： HMX crystals Polyalcohol bonding agent Energetic polymer Core-shell structure Interfacial reinforcement

Heterostructure Cu_(3)P-Ni_(2)P/CP catalyst assembled membrane electrode for high-efficiency electrocatalytic nitrate to ammonia

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Nano Research 2024年第6期17卷 4872-4881页

作者： Meng Jin Jiafang Liu Xian Zhang Shengbo Zhang Wenyi Li Dianding Sun Yunxia Zhang Guozhong Wang Haimin Zhang laboratory of Materials Physics Centre for Environmental and Energy NanomaterialsAnhui Key Laboratory of Nanomaterials and NanotechnologyCAS Center for Excellence in NanoscienceInstitute of Solid State PhysicsHefei Institutes of Physical ScienceChinese Academy of SciencesHefei 230031China University of Science and Technology of China Hefei 230026China Anhui Contango New Energy Technology Co. Ltd.Hefei 230031China

Electrochemical nitrate reduction reaction(NO_(3)RR)is a promising means for generating the energy carrier ammonia.Herein,we report the synthesis of heterostructure copper-nickel phosphide electrocatalysts via a simple vapor-phase hydrothermal method.The resultant catalysts were evaluated for electrocatalytic nitrate reduction to ammonia(NH_(3))in three-type electrochemical reactors.In detail,the regulation mechanism of the heterogeneous Cu_(3)P-Ni_(2)P/CP-x for NO_(3)RR performance was systematically studied through the H-type cell,rotating disk electrode setup,and membrane-electrode-assemblies(MEA)electrolyzer.As a result,the Cu_(3)P-Ni_(2)P/CP-0.5 displays the practicability in an MEA system with an anion exchange membrane,affording the largest ammonia yield rate(RNH_(3))of 1.9 mmol·h^(−1)·cm^(−2),exceeding most of the electrocatalytic nitrate reduction electrocatalysts reported to date.The theoretical calculations and in-situ spectroscopy characterizations uncover that the formed heterointerface in Cu_(3)P-Ni_(2)P/CP is beneficial for promoting nitrate adsorption,activation,and conversion to ammonia through the successive hydrodeoxygenation pathway.

关键词： electrocatalytic nitrate reduction to ammonia three-type reactors membrane-electrode-assemblies system operando ATR-IRRAS successive hydrodeoxygenation pathway

Investigation of reflection anisotropy induced by micropipe defects on the surface of a 4H-SiC single crystal using scanning anisotropy microscopy

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Chinese Physics B 2024年第3期33卷 630-637页

作者：黄威俞金玲刘雨彭燕王利军梁平陈堂胜徐现刚刘峰奇陈涌海 key laboratory of Semiconductor Materials Science Institute of SemiconductorsChinese Academy of SciencesBeijing 100083China College of Materials Science and Opto-Electronic Technology University of Chinese Academy of SciencesBeijing 100049China National key laboratory of solid-state Microwave Devices and Circuits Nanjing Electronic Devices InstituteNanjing 210016China Institute of Micro/Nano Devices and Solar Cells School of Physics and Information EngineeringFuzhou UniversityFuzhou 350108China state key laboratory of Crystal Materials Shandong UniversityJinan 250100China

Optical reflection anisotropy microscopy mappings of micropipe defects on the surface of a 4H-SiC single crystal are studied by the scanning anisotropy microscopy(SAM)system.The reflection anisotropy(RA)image with a'butterfly pattern'is obtained around the micropipes by SAM.The RA image of the edge dislocations is theoretically simulated based on dislocation theory and the photoelastic principle.By comparing with the Raman spectrum,it is verified that the micropipes consist of edge dislocations.The different patterns of the RA images are due to the different orientations of the Burgers vectors.Besides,the strain distribution of the micropipes is also deduced.One can identify the dislocation type,the direction of the Burgers vector and the optical anisotropy from the RA image by using SAM.Therefore,SAM is an ideal tool to measure the optical anisotropy induced by the strain field around a defect.

关键词： scanning anisotropy microscopy SiC reflection anisotropy edge dislocation

Clions accelerating interface charge transfer in a Si/InSFaradaic junction photocathode for solar seawater splitting

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Science China chemistry 2024年

作者： Jun Luo Ruotong Bao Hongzheng Dong Ye Fu Dongjian Jiang Bo Wang Yuzhan Zheng Qiong Wang Wenjun Luo Zhigang Zou Eco-materials and Renewable Energy Research Center (ERERC) Jiangsu Key Laboratory for Nano Technology National Laboratory of Solid State Microstructures College of Engineering and Applied Sciences Nanjing University National laboratory of solid state Microstructures and Department of Physics Nanjing University

Photoelectrocatalytic seawater splitting is a promising low-cost method to produce green hydrogen in a large scale.The effects of Cl-ions in seawater on the performance of a photoanode have been reported in previous studies.However,few researches have been done on the roles of Cl-ions in a photocathode.Herein,for the first time,we find that Cl-ions in the electrolyte improve the photocurrent of a Si/In2S3photocathode by 50%at-0.6 VRHE.An in-situ X-ray photoelectron spectroscopy （XPS） characterization combined with the time-of-flight secondary-ion mass spectrometry by simulating photoelectrochemical conditions was used to investigate the interface charge transfer mechanism.The results suggest that there is an In+32S3–x（OH）2xlayer on the surface of In2S3in the phosphate buffer solution （PBS） electrolyte,which plays a role as an interface charge transfer mediator in the Si/In2S3photocathode.The In+32S3–x（OH）2xsurface layer becomes In+32S3–x（Cl）2xin the PBS electrolyte with NaCl and accelerates the charge transfer rate at the In2S3/electrolyte interface.These results offer a new concept of regulating interface charge transfer mediator to enhance the performance of photoelectrocatalytic seawater splitting for hydrogen production.

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Enhancing zinc-air battery performance by constructing threedimensional N-doped carbon coating multiple valence Co and MnO heterostructures

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Nano Research 2024年第6期17卷 5104-5113页

作者： Qi Liu Panzhe Qiao Miaomiao Tong Ying Xie Xinxin Zhang Kuo Lin Zhijian Liang Lei Wang Honggang Fu key laboratory of Superlight Materials and surface Technology of the Ministry of Education of the People’s Republic of China Harbin Engineering UniversityHarbin 150080China key laboratory of Functional Inorganic Material chemistry Ministry of Education of the People’s Republic of China Heilongjiang UniversityHarbin 150080China Shanghai Institute of Applied Physics Chinese Academy of SciencesShanghai 201204China

Developing highly-efficient bifunctional oxygen evolution reaction(OER)and oxygen reduction reaction(ORR)electrocatalysts is crucial for the widespread application of rechargeable Zn-air batteries(ZABs).Herein,an efficiency electrodeposition and pyrolytic strategy to synthesize the three-dimensional(3D)N-doped carbon coating multiple valence Co and MnO heterostructures supported on carbon cloth substrate(Co-MnO@NC/CC).It contains Co-Co,Co-N,and Co-O bonds,which synergistically enhance the oxygen reaction activity with MnO.It exhibits a working potential of 1.473 V at 10 mA·cm^(−2)for OER and onset potential of 0.97 V for ORR.Theory calculations demonstrate that the synergy between cobalt and manganese species could optimize the d-band center and reduce the energy barrier of Co-MnO@NC/CC for both OER and ORR processes.Besides,the MnO acts as the main OER active site could significantly optimize the energy barrier of O*→OOH*,thus further promoting the OER activity.It can be directly used as the air-cathode for both liquid-state and solid-state ZABs,which could afford a small voltage gap of 0.75 V at 10 mA·cm^(−2),a high power density of 172.5 mW·cm^(−2)and a long-term durability for 400 h,surpassing those of the Pt/C+RuO_(2)-based ZAB.Importantly,the assembled batteries show potential applications in portable devices.

关键词： heterostructure synergy valence cobalt manganese oxide Zn-air battery

Pressure-Tuned Intrinsic Anomalous Hall Conductivity in Kagome Magnets RV_(6)Sn_(6)(R=Gd,Tb)

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Chinese Physics Letters 2024年第4期41卷 139-151页

作者：孔祥明陶咨成张蕊夏威陈旭裴翠颖应天平齐彦鹏郭艳峰杨小帆李世燕 state key laboratory of surface Physics Department of PhysicsFudan UniversityShanghai 200438China Shanghai Research Center for Quantum Sciences Shanghai 201315China School of physical Science and Technology ShanghaiTech UniversityShanghai 201210China ShanghaiTech laboratory for Topological Physics Shanghai 201210China Northwest Institute for Non-Ferrous Metal Research Xi'an 710016China Beijing National laboratory for Condensed Matter Physics and Institute of PhysicsChinese Academy of SciencesBeijing 100190China Shanghai key laboratory of High-resolution Electron Microscopy Shanghai 201210China Collaborative Innovation Center of Advanced Microstructures Nanjing 210093China

Exploration of exotic phenomena in magnetic topological systems is at the frontier of condensed matter physics,holding a significant promise for applications in topological spintronics.However,complex magnetic structures carrying nontrivial topological properties hinder its progresses.Here,we investigate the pressure effect on the novel topological kagome magnets GdV_(6)Sn_(6) and TbV_(6)Sn_(6) to dig out the interplay between magnetic Gd/Tb layers and nonmagnetic V-based kagome sublattice.The pressure-tuned magnetic transition temperature Tm in both the compounds exhibit a turning point at the critical pressure P_(c),accompanied with a sign reversal in anomalous Hall effect(AHE).The separation of intrinsic and extrinsic contributions using the Tian-Ye-Jin scaling model suggests that the intrinsic mechanism originating from the electronic Berry curvature holds the priority in the competition with extrinsic mechanism in AHE.The above-mentioned findings can be attributed to the combined effect of pressure-tuned band topology and magnetic interaction in segregated layers.Our results provide a practical route to design and manipulate the intrinsic AHE in magnetic topological materials.

关键词： holds frontier hinder

Towards high-strength cold spray additive manufactured metals:Methods,mechanisms,and properties

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Journal of Materials Science & Technology 2024年第3期170卷 47-64页

作者： Shuo Yin Ningsong Fan Chunjie Huang Yingchun Xie Chao Zhang Rocco Lupoi Wenya Li Department of Mechanical Manufacturing&Biomedical EngineeringParsons BuildingTrinity College DublinThe University of DublinDublin 2Ireland Institute of Materials Technology Helmut-Schmidt-University/University of the Federal Armed Forces HamburgHamburg 22043Germany The key Lab of Guangdong for Modern surface Engineering Technology National Engineering Laboratory for Modern Materials Surface Engineering TechnologyInstitute of New MaterialsGuangdong Academy of SciencesGuangzhou 510651China College of Mechanical Engineering Yangzhou UniversityYangzhou 225127China state key laboratory of solidification Processing Shaanxi Key Laboratory of Friction Welding TechnologiesNorthwestern Polytechnical UniversityXi’an 720072China

Cold spray,as a solid-state additive manufacturing process,has been attracting increasing attention from both scientific and industrial communities.However,cold-sprayed deposits generally have unfavorable mechanical properties in their as-fabricated state compared to conventionally manufactured and fusion-based additive-manufactured counterparts due to the inherent microstructural defects in the deposits(e.g.,porosity and incomplete interparticle bonding).This downside reduces its competitiveness and limits its wide applications as an additive manufacturing process.In the past years,many strengthening technologies have been developed or introduced to adjust the microstructure and improve the mechanical properties of cold-sprayed deposits.The term“strengthening”in this work specifically refers to improving the mechanical strength,particularly the tensile strength of the cold-sprayed bulk deposits.According to the stage that the strengthening technologies are used in the cold spray process,they can be classified into three categories:pre-process(e.g.,powder heat treatment),in-process(e.g.,powder heating,in-situ micro-forging,laser-assisted cold spray),and post-process(e.g.,post heat treatment,hot isostatic pressing,hot rolling,friction stir processing).Therefore,a comprehensive review of these strengthening technolo-gies is conducted to illuminate the possible correlations between the strengthening mechanisms and the resultant deposit microstructures and mechanical properties.This review paper aims to help researchers and engineers well understand the different strengthening methods and provide guidance for the cold spray community to develop new strengthening strategies for future high-quality mass production.

关键词： Cold spray Additive manufacturing Strengthening Microstructure Ductility Tensile strength

Overcoming the Na-ion conductivity bottleneck for the cost-competitive chloride solid electrolytes

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Journal of Energy chemistry 2024年第8期95卷 1-8页

作者： Lv Hu Hui Li Fang Chen Yating Liu Jinzhu Wang Cheng Ma Hefei National Research Center for physical Sciences at the Microscale CAS Key Laboratory of Materials for Energy Conversion Department of Materials Science and Engineering University of Science and Technology of China National Synchrotron Radiation laboratory

Chloride solid electrolytes possess multiple advantages for the construction of safe,energy-dense allsolid-state sodium batteries,but presently the chlorides with sufficiently high cost-competitiveness for commercialization almost all exhibit low Na-ion conductivities of around 10-5S cm-1or lower.Here,we report a chloride solid electrolyte,Na2.7ZFCl5.3O0.7,which reaches a Na-ion conductivity of2.29 × 10-4S cm-1at 25℃ without involving overly expensive raw materials such as rare-earth chlorides or Na2S.In addition to the efficient ion transport,Na2.7ZrCl5.3O0.7also shows an excellent deformability surpassing that of the widely studied Na3PS4,Na3SbS4,and Na2ZrCl6solid electrolytes.The combination of these advantages allows the all-solid-state cell based on Na2.7ZrCl5.3O0.7and NaCrO2to realize stable room-temperature cycling at a much higher specific current than those based on other non-viscoelastic chloride solid electrolytes in literature(120 mA g-1vs.12-55 mA g-1);after 100 cycles at such a high rate,the Na2.7ZFCl5.3O0.7-based cell can still deliver a discharge capacity of 80 mAh g-1at25℃.

关键词： All-solid-state sodium batteries Chlorides High voltage stability Ionic conductivities solid electrolytes