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

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

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Mechanical property and thermal shock behavior of tungsten-yttria-stabilized zirconia cermet fabricated by spark plasma sintering

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Tungsten 2024年第1期6卷 134-140页

作者： Lin-Chao Zhang Ke Jing Rui liu Zhuo-Ming Xie Jun-Feng Yang Gang Li Xian-Ping Wang Xue-Bang Wu Qian-Feng Fang chang-song liu Key Laboratory of Materials Physics Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China University of Science and Technology of China Hefei 230026China Science and Technology on Reactor Fuel and Materials Laboratory Nuclear Power Institute of ChinaChengdu 610041China

The cermet fuels have been considered as a potential key component for the nuclear thermal propulsion,and the homogeneity of the fuel particles in the metal matrix plays a crucial role in stabilizing the structure at extremely high temperatures.In this work,liquid paraffin was used as additive to improve the distribution of yttria-stabilized zirconia(YSZ,an appropriate surrogate for UO_(2) fuel)microspheres in the tungsten(W)matrix,and the W-YSZ cermet wafers(volume ratio 1:1)with a relative density of 97.6%were fabricated by spark plasma sintering with a specifically designed program.The effects of the paraffin dosage(0-5 wt.%)on the homogeneity,microstructure,mechanical properties,and the thermal conductivity of W-YSZ cermet were investigated.The W-YSZ sample with 2 wt.%paraffin shows the highest homogeneity and exhibits the best comprehensive properties,including the ultimate tensile strength of 132.2 MPa at 600℃,the bending strength of455 MPa and thermal conductivity of 50 W·m^(-1)·K^(-1)at room temperature.Moreover,the cermet could keep structurally sound after thermal shocked at a heat load of 20 MW·m^(-2).These results would be helpful for the design and optimization of the cermet fuels in the nuclear thermal propulsion.

关键词： Nuclear thermal propulsion Tungsten Cermet Liquid paraffin Thermal shock

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Achieving a remarkable low-temperature tensile ductility in a high-strength tungsten alloy

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Tungsten 2024年第1期6卷 150-161页

作者： Xiang Cheng Zhuo-Ming Xie Xue-Feng Xie Long-Fei Zeng Rui liu Jun-Feng Yang Xue-Bang Wu Xian-Ping Wang chang-song liu Qiang-Feng Fang Key Laboratory of Materials Physics Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China University of Science and Technology of China Hefei 230026China Faculty of Materials Metallurgy and Chemistry Jiangxi University of Science and TechnologyGanzhou 341000China

Hot-swaging yields a high ultimate tensile strength of 712 MPa but a limited tensile ductility with the total elongation of3.6%at a testing temperature of 200℃in a representative W-0.5wt.%ZrC alloy.In this work,the evolution of Vickers microhardness with annealing temperatures is investigated in detail,which contributes to a rough index chart to guide the search for an optimized post-annealing temperature.Through the post-annealing around 1300℃,an outstanding tensile ductility at200℃,including a uniform elongation of 14%and a total elongation of~25%,has been achieved without the sacrifice of its strength.The evolution of dislocations and grain structures with the annealing temperatures accessed through backscattered scanning electron microscope and transmission electron microscope analysis reveals that the improved low-temperature tensile ductility has resulted from the reduction of residual dislocations and dislocation tanglement via the static recovery,which provides more room to accommodate dislocations,and hence stronger strain hardening ability and tensile ductility.

关键词： Tungsten Low-temperature ductility Annealing Dislocations

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Intrinsic pentagon defect engineering in multiple spatial-scale carbon frameworks for efficient triiodide reduction

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Journal of Energy Chemistry 2024年第8期95卷 20-28页

作者： Siyi Hou Xuedan song chang Yu Jiangwei chang Yiwang Ding Yingbin liu Xiubo Zhang Weizhe liu Jieshan Qiu State Key Lab of Fine Chemicals Liaoning Key Lab for Energy Materials and Chemical Engineering Frontier Science Center for Smart Materials School of Chemical EngineeringDalian University of Technology Liaoning Key Lab for Energy Materials and Chemical Engineering Frontier Science Center for Smart Materials School of Chemistry Dalian University of Technology State Key Laboratory of Chemical Resource Engineering College of Chemical Engineering Beijing University of Chemical Technology

Intrinsic topological defect engineering has been proven as a promising strategy to elevate the electrocatalytic activity of carbon materials. However, the controllable construction of high-density and specific topological defects in carbon frameworks to reveal the relationship between reactivity and defect structure remains a challenging task. Herein, the intrinsic pentagon carbon sites that can favor electron overflow and enhance their binding affinity towards the intermediates of catalytic reaction are firstly presented by the work function and the p-band center calculations. To experimentally verify this, the cage-opening reaction of fullerene is proposed and utilized for synthesizing carbon quantum dots with specific pentagon configuration(CQDs-P), subsequently utilizing CQDs-P to modulate the micro-scale defect density of three-dimensional reduced graphene oxide(rGO) via π-π interactions. The multiple spatial-scale rGO-conjugated CQDs-P structure simultaneously possesses abundant pentagon and edge defects as catalytic active sites and long-range-ordered π electron delocalization system as conductive network. The defects-rich CQDs-P/rGO-4 all-carbon-based catalyst exhibits superb catalytic activity for triiodide reduction reaction with a high photoelectric conversion efficiency of 8.40%, superior to the Pt reference(7.97%). Theoretical calculations suggest that pentagon defects in the carbon frameworks can promote charge transfer and modulate the adsorption/dissociation behavior of the reaction intermediates, thus enhancing the electrocatalytic activity of the catalyst. This work confirms the role of intrinsic pentagon defects in catalytic reactions and provides a new insight into the synthesis of defects-rich carbon catalysts.

关键词： Carbon quantum dots Defect engineering Electrocatalytic activity Pentagon carbon Triiodide reduction

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Influence of meteorological factors on open biomass burning at a background site in Northeast China

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Journal of Environmental Sciences 2024年第4期138卷 1-9页

作者： Yulong Wang Linlin Liang Wanyun Xu chang liu Hongbing Cheng Yusi liu Gen Zhang Xiaobin Xu Dajiang Yu Peng Wang Qingli song Jiumeng liu Yuan Cheng State Key Laboratory of Urban Water Resource and Environment School of EnvironmentHarbin Institute of TechnologyHarbin 150090China State Key Laboratory of Severe Weather&Key Laboratory for Atmospheric Chemistry Chinese Academy of Meteorological SciencesBeijing 100081China Longfengshan Regional Background Station China Meteorological AdministrationHeilongjiang 150200China Heilongjiang Climate Center Heilongjiang 150030China

Biomass burning(BB)is a very important emission source that significantly adversely impacts regional air quality.BB produces a large number of primary organic aerosol(POA)and black carbon(BC).Besides,BB also provides many precursors for secondary organic aerosol(SOA)generation.In this work,the ratio of levoglucosan(LG)to organic carbon(OC)and the fire hotspots map was used to identify the open biomass burning(OBB)events,which occurred in two representative episodes,October 13 to November 30,2020,and April1 to April 30,2021.The ratio of organic aerosol(OA)to reconstructed PM_(2.5)concentration(PM_(2.5)^(*))increased with the increase of LG/OC.When LG/OC ratio is higher than 0.03,the highest OA/PM_(2.5)^(*)ratio can reach 80%,which means the contribution of OBB to OA is crucial.According to the ratio of LG to K^(+),LG to mannosan(MN)and the regional characteristics of Longfengshan,it can be determined that the crop residuals are the main fuel.The occurrence of OBB coincides with farmers’preferred choices,i.e.,burning biomass in“bright weather”.The“bright weather”refers to the meteorological conditions with high temperature,low humidity,and without rain.Meteorological factors indirectly affect regional biomass combustion pollution by influencing farmers’active choices.

关键词： Air pollution Biomass burning Meteorological factors Organic trace Agricultural fires

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Inverse-time Backup Protection Based on Unified Characteristic Equation for Distribution Networks with High Proportion of Distributed Generations

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Journal of Modern Power Systems and Clean Energy 2024年第1期12卷 202-212页

作者： Nana chang Guobing song Zhongxue chang Yuping Zheng Xingang Yang the School of Electrical Engineering Xi’an Jiaotong UniversityXi’anChina State Key Laboratory of Smart Grid Protection and Control NARI Group CorporationNanjingChina Electric Power Research Institute of State Grid Shanghai Electric Power Company ShanghaiChina

The setting work of backup protection using steady-state current is tedious,and mismatches occasionally occur due to the increased proportion of distributed generations(DGs)connected to the power grid.Thus,there is a practical need to study a backup protection technology that does not require step-by-step setting and can be adaptively coordinated.This paper proposes an action sequence adaptive to fault positions that uses only positive sequence fault component(PSFC)voltage.Considering the influence of DGs,the unified time dial setting can be obtained by selecting specific points.The protection performance is improved by using the adjacent upstream and downstream protections to meet the coordination time interval in the case of metallic faults at the near-and far-ends of the line.Finally,the expression and implementation scheme for inverse-time backup protection(ITBP)based on the unified characteristic equation is given.Simulation results show that this scheme can adapt to DG penetration scenarios and can realize the adaptive coordination of multi-level relays.

关键词： Inverse-time backup protection(ITBP) distributed generation(DG) positive sequence fault component(PSFC)voltage unified characteristic equation adaptive coordination

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An effective'salt in dimethyl sulfoxide/water'electrolyte enables high-voltage supercapacitor operated at-50℃

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Journal of Energy Chemistry 2024年第6期93卷 361-367,I0009页

作者： Yingbin liu chang Yu Xuedan song Siyi Hou Shuqin Lan Jinhe Yu Yuanyang Xie Jieshan Qiu State Key Lab of Fine Chemicals Frontier Science Center for Smart MaterialsSchool of Chemical EngineeringLiaoning Key Lab for Energy Materials and Chemical EngineeringDalian University of TechnologyDalian 116024LiaoningChina School of Chemistry Frontier Science Center for Smart MaterialsLiaoning Key Lab for Energy Materials and Chemical EngineeringDalian University of TechnologyDalian 116024LiaoningChina College of Chemical Engineering State Key Laboratory of Chemical Resource EngineeringBeijing University of Chemical TechnologyBeijing 100029China

Compared with organic electrolytes,aqueous electrolytes exhibit significantly higher ionic conductivity and possess inherent safety features,showcasing unique advantages in supercapacitors.However,challenges remain for low-salt aqueous electrolytes operating at high voltage and low temperature.Herein,we report a low-salt(0.87 m,m means mol kg^(-1))'salt in dimethyl sulfoxide/water'hybrid electrolyte with non-flammability via hybridizing aqueous electrolyte with an organic co-solvent of dimethyl sulfoxide(hydrogen bond acceptor).As a result,the 0.87 m hybrid electrolyte exhibits enhanced electrochemical stability,a freezing temperature below-50℃,and an outstanding ionic conductivity of 0.52mS cm~(-1)at-50℃.Dimethyl sulfoxide can anchor water molecules through intermolecular hydrogen bond interaction,effectively reinforcing the stability of water in the hybrid electrolyte.Furthermore,the interaction between dimethyl sulfoxide and water molecules diminishes the involvement of water in the generation of ordered ice crystals,finally facilitating the low-temperature performance of the hybrid electrolyte.When paired with the 0.87 m'salt in dimethyl sulfoxide/water'hybrid electrolyte,the symmetric supercapacitor presents a 2.0 V high operating voltage at 25℃,and can operate stably at-50℃.Importantly,the suppressed electrochemical reaction of water at-50℃further leads to the symmetric supercapacitor operated at a higher voltage of 2.6 V.This modification strategy opens an effective avenue to develop low-salt electrolytes for high-voltage and low-temperature aqueous supercapacitors.

关键词： Dimethyl sulfoxide Co-solvent High voltage Low temperature Supercapacitors

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Polydatin ameliorates hepatic ischemia-reperfusion injury by modulating macrophage polarization

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Hepatobiliary & Pancreatic Diseases International 2024年第1期23卷 25-34页

作者： Hai-Li Bao Chuan-Zhi Chen chang-Zhen Ren Ke-Yan Sun Hao liu Shao-Hua song Zhi-Ren Fu Department of Organ Transplantation Shanghai Changzheng HospitalNavy Military Medical UniversityShanghai 200003China Department of Surgical Oncology the First Affiliated HospitalZhejiang University School of MedicineHangzhou 310003China Department of Cardiology Shanghai Changzheng HospitalNaval Military Medical UniversityShanghai 200003China Department of General Surgery Ruijin HospitalShanghai Jiao Tong University School of MedicineShanghai 200025China

Background:Polydatin,a glucoside of resveratrol,has shown protective effects against various diseases.However,little is known about its effect on hepatic ischemia-reperfusion(I/R)injury.This study aimed to elucidate whether polydatin protects liver against I/R-induced injury and to explore the underlying mechanism.Methods:After gavage feeding polydatin once daily for a week,mice underwent a partial hepatic I/R procedure.Serum alanine aminotransferase(ALT)/aspartate aminotransferase(AST),hematoxylin-eosin(H&E)and TdT-mediated dUTP nick-end labeling(TUNEL)staining were used to evaluate liver injury.The severity related to the inflammatory response and reactive oxygen species(ROS)production was also investigated.Furthermore,immunofluorescence and Western blotting were used to detect macrophage polarization and the NF-κB signaling pathway in macrophages.Results:Compared with the I/R group,polydatin pretreatment significantly attenuated I/R-induced liver damage and apoptosis.The oxidative stress marker(dihydroethidium fluorescence,malondialdehyde,superoxide dismutase and glutathione peroxidase)and I/R related inflammatory cytokines(interleukin1β,interleukin-10 and tumor necrosis factor-α)were significantly suppressed after polydatin treatment.In addition,the result of immunofluorescence indicated that polydatin reduced the polarization of macrophages toward M1 macrophages both in vivo and in vitro.Western blotting showed that polydatin inhibited the pro-inflammatory function of RAW264.7 via down-regulating the NF-κB signaling pathway.Conclusions:Polydatin protects the liver from I/R injury by remodeling macrophage polarization via NFκB signaling.

关键词： Hepatic ischemia-reperfusion injury Polydatin Macrophage Polarization Inflammation

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Effect of heat treatment on microstructure and mechanical properties of selective laser-melted PH13-8Mo stainless steel

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Journal of Iron and Steel Research(International) 2024年第4期31卷 945-955页

作者： Yuan Zhang Xiang liu chang-jun Wang chang liu School of Material Science and Engineering Kunming University of Science and TechnologyKunming 650093YunnanChina Central Iron&Steel Research Institute Co. Ltd.Beijing 100081China

PH13-8Mo stainless steel powder with high sphericity and well fluidity was prepared by the plasma rotating electrode process.The formed parts with ultra-high purity were manufactured by selective laser melting.The tensile and impact mechanical properties of the printed parts under three heat treatment regimes were compared to those without heat treatment.The microstructure,grain orientation and phase composition were characterized by electron-backscatter diffraction,X-ray diffraction and transmission electron microscopy.The characterization results reveal that the addition of heat treatment makes the grains enlarge,and after different heat treatments,the average grain size from 1.51μm in the printed state increases to 2.78,3.09 and 2.06μm,respectively.The formed parts are mainly composed of martensite and retained austenite.Moreover,the NiAl and M23C precipitates form,which are the major strengthening phases of PH13-8Mo stainless steel.The optimal heat treatment process is 925℃×1 h water cooling(WC)+0℃×2 h air cooling(AC)+540℃×4 h AC.Using this heat treatment process,PH13-8Mo formed parts have the optimal comprehensive mechanical properties:the tensile strength,yield strength and impact energy KU2 are 1492 MPa,1432 MPa and 63 J,respectively.The strengthening and toughening via heat treatment are mainly attributed to dislocation strengthening,the formation of NiAl and M23Co precipitates and the change of volume fraction of the retained austenite.

关键词： High-strength stainless steel-Selective laser melting-Heat treatment Microstructure Mechanical property

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METTL1 promotes colorectal cancer cell proliferation by attenuating CHEK2-induced G1/S phase arrest

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Genes & Diseases 2024年第2期11卷 579-581页

作者： Houxiang Jiang Ying liu Huibin song Jinquan Xia Ying Tian Luolin Wang Mingwei Li Zhenyu Xu Zhenglei Xu chang Zou Department of Gastrointestinal Surgery The First Affiliated Hospital of Wannan Medical College (Yijishan Hospital of Wannan Medical College)WuhuAnhui 241001China Anhui Province Clinical Research Center for Critical Respiratory Medicine WuhuAnhui 241001China Department of Clinical Medical Research Center The Second Clinical Medical College (Shenzhen People's Hospital) of Jinan UniversityThe First Affiliated Hospital of Southern University of Science and TechnologyShenzhenGuangdong 518020China Integrated Chinese and Western Medicine Postdoctoral Research Station Jinan UniversityGuangzhouGuangdong 510632China School of Pharmacy Southwest Medical UniversityLuzhouSichuan 646000China Department of Gastroenterology Shenzhen People's Hospital(The Second Clinical Medical CollegeJinan UniversityThe First Affiliated HospitalSouthern University of Science and Technology)ShenzhenGuangdong 518020China Precision Medicine Center The First Affiliated Hospital of Wannan Medical College(Yijishan Hospital of Wannan Medical College)WuhuAnhui 241001China School of Medicine Life and Health SciencesThe Chinese University of Hong KongShenzhenGuangdong 518172China

Colorectal carcinoma(CRC),the third most commonly diagnosed cancer,accounts for 9.7%of all newly diagnosed cancer cases and 9.4%of cancer-related deaths globally.1 Recent studies have demonstrated that post-transcriptional RNA modifications,such as N^(6)-methyladenosine,N^(5)-methylcytosine,and N^(7)-methylguanosine,play critical roles in the regulation of mRNA stability and translation,primary microRNA processing,and lncRNA-protein complex that contributes to the progression of human cancer.

关键词： cancer colorectal globally

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