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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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A review of the effect of Tungsten alloying on the microstructure and properties of steels

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Tungsten 2023年第4期5卷 440-466页

作者： Jun-Jie Lian Xiao-Guang Ma Zheng-Yi Jiang Chong Soo Lee Jing-Wei Zhao College of Mechanical and Vehicle Engineering Taiyuan University of TechnologyTaiyuan030024China Engineering Research Center of Advanced Metal Composites Forming Technology and Equipment Ministry of EducationTaiyuan030024China Taiyuan University of Technology-University of Wollongong(TYUT-UOW)Joint Research Center Taiyuan University of TechnologyTaiyuan030024China School of Mechanical MaterialsBiomedical and Mechatronic EngineeringUniversity of WollongongWollongongNSW2522Australia TYUT‑UOW Joint Research Center University of WollongongWollongongNSW2522Australia Graduate Institute of Ferrous and Energy Materials Technology Pohang University of Science and TechnologyPohang37673South Korea

With the continuous development of science and technology,the increasingly severe service environment makes people put forward higher requirements for the performance of alloy steel.Tungsten has unique properties such as excellent strength,high density and good hardness,and its addition as an alloying element will change the properties of alloy steel.This paper aims to summarize the effect of the addition of Tungsten on the micro structure and mechanical properties of alloy steel.The background of research and application of Tungsten alloyed steel is presented initially.Then,the preparation methods of Tungsten alloyed steel are described.Next,the effect of Tungsten incorporation on the microstructure of alloy steel is reviewed.Finally,the effects of Tungsten addition on the mechanical properties,corrosion resistance and hydrogen embrittlement resistance of the alloy steel are reviewed.This review provides an outlook on the development of Tungsten alloyed steel,which will stimulate more in-depth research and ultimately promote the practical application of Tungsten alloyed steel.

关键词： Tungsten Alloy steel Microstructure Properties

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Ferrocene-induced switchable preparation of metal-nonmetal codoped Tungsten nitride and carbide nanoarrays for electrocatalytic HER in alkaline and acid media

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Nano Research 2023年第2期16卷 2085-2093页

作者： Jian Zhou Fanfan Wang Haiqing Wang Shuxian Hu Weijia Zhou Hong Liu Institute for Advanced Interdisciplinary Research(iAIR) School of Chemistry and Chemical EngineeringUniversity of JinanJinan 250022China Department of Physics University of Science and Technology BeijingBeijing 100083China State Key Laboratory of Crystal Materials Shandong UniversityJinan 250100China

Transition metal nitride/carbide(TMN/C)have been actively explored as low-cost hydrogen evolution reaction(HER)electrocatalysts owing to their Pt-like physical and chemical properties.Unfortunately,pure TMN/C suffers from strong hydrogen adsorption and lacks active centers for water dissociation.Herein,we developed a switchable WO_(3)-based in situ gas–solid reaction for preparing sophisticated Fe-N doped WC and Fe-C doped WN nanoarrays.Interestingly,the switch of codoping and phase can be effectively manipulated by regulating the amount of ferrocene.Resultant Fe-C-WN and Fe-N-WC exhibit robust electrocatalytic performance for HER in alkaline and acid electrolytes,respectively.The collective collaboration of morphological,phase and electronic effects are suggested to be responsible for the superior HER activity.The smallest|ΔGH*|value of Fe-NWC indicates preferable hydrogen-evolving kinetics on the Fe-N-WC surface for HER under acid condition,while Fe-C-WN is suggested to be beneficial to the adsorption and dissociation of H_(2)O for HER in alkaline electrolyte.

关键词： gas–solid reaction Tungsten nitride/carbide codoping phase regulation hydrogen evolution

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Microstructural evolution and thermal fatigue damage mechanism of second-phase dispersion strengthened Tungsten composites under repetitive thermal loads

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Journal of Materials Science & Technology 2023年第9期140卷 221-232页

作者： Hui Wang Zhuoming Xie Xiang Cheng Ke Jing Linchao Zhang Junfeng Yang Rui Liu Le Han Lei Cao Xianping Wang Qianfeng Fang Changsong Liu Xuebang Wu Key Laboratory of Materials Physics Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China University of Science and Technology of China Hefei 230026China Institute of Plasma Physics Hefei Institutes of Physical ScienceChinese Academy of SciencesHefei 230031China

In a fusion reactor,plasma-facing Tungsten(W)materials inevitably suffer severe thermal shock,and the performance of W materials under repetitive high heat loads is one of the key concerns for long-term stable operation of the reactor.In this work,the microstructural evolution and thermal fatigue resistance of two representative W-0.5 wt.%ZrC(WZC)and W-1.0 wt.% Y_(2)O_(3)(WYO)composites were investigated under cyclic heat loads.Due to the intrinsic properties of ZrC and Y_(2)O_(3)particles such as coefficients of thermal expansion,particle size and distributions in W grains,the WZC composite exhibited a better thermal shock resistance than WYO.After thermal loads with the absorbed power density(APD)≥22 MW/m^(2),WYO showed obvious grain growth,Y_(2)O_(3)particles shedding and degradation of mechanical properties.While,in the case of WZC,these damage behaviors only occurred when APD≥25 MW/m^(2).Furthermore,an interesting crack mechanism in W composites was revealed due to interface debonding and progressive shedding of second-phase particles from the W matrix.The microstructures and tensile properties of the thermally loaded WZC and WYO specimens were also investigated and the correlations between the microstructure evolution and performance degradation are demonstrated.The results are useful for evaluating the thermal fatigue resistance of oxide/carbide dispersion strengthened W composites and their application in future fusion reactors.

关键词： Tungsten Thermal loads Microstructure Particle shedding Mechanical properties

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Cerium-Tungsten oxides supported on activated red mud for the selective catalytic reduction of NO_(x)

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Green Energy & Environment 2023年第1期8卷 173-182页

作者： Qiuzhun Chen Dong Wang Chuan Gao Bin Wang Shengli Niu Gaiju Zhao Yue Peng Junhua Li Chunmei Lu John Crittenden National Engineering Laboratory for Coal-Burning Pollutants Emission Reduction School of Energy and Power EngineeringShandong UniversityJinan250061China State Key Joint Laboratory of Environment Simulation and Pollution Control National Engineering Laboratory for Multi Flue Gas Pollution Control Technology and EquipmentSchool of EnvironmentTsinghua UniversityBeijing100084China Brook Byers Institute for Sustainable Systems and School of Civil and Environmental Engineering Georgia Institute of Technology828 West Peachtree StreetAtlantaGA30332United States Energy Institute Qilu University of Technology(Shandong Academy of Sciences)Jinan250013ShandongChina

Activated red mud(RM)has been proved to be a promising base material for the selective catalysis reduction(SCR)of NOx.The inherent low reducibility and acidity limited its low-temperature activity.In this work,molybdenum oxide,Tungsten oxide,and cerium oxide were used to reconfigure the redox sites and acid sites of red mud based catalyst.When activated red mud was reconfigured by cerium-Tungsten oxide(Ce-W@RM),the NOx conversion kept above 90%at 219-480℃.The existence of Ce^(3+)/Ce^(4+) redox electron pairs provided more surface adsorbed oxygen(O_(α)) and served as a redox cycle.Positive interactions between Ce,W species and Fe oxide in red mud occurred,which led to the formation of unsaturated chemical bond and promoted the activation of adsorbed NH_(3) species.WO_(3) and Ce_(2)(WO_(4))_(3)(formed by solid-state reaction between Ce and W species)could provide more Brønsted acid sites(W-O modes of WO_(3),W=O or W-O-W modes of Ce_(2)(WO_(4))_(3)).CeO_(2) species could provide more Lewis acid sites.The Langmuir-Hinshelwood(L-H)routes and Eley-Rideal(E-R)routes occurred in the low-temperature SCR reaction on the Ce-W@RM surface.NH_(4)^(+) species on Brønsted acid sites,NH_(3) species on Lewis acid sites,bidentate nitrate and bridging nitrate species were key active intermediates species.

关键词： Air pollution control NOx Selective catalytic reduction Cerium Tungsten

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Additive manufacturing of Tungsten,Tungsten-based alloys,and Tungsten matrix composites

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Tungsten 2023年第1期5卷 1-31页

作者： Shuai-Hang Pan Gong-Cheng Yao Yi-Nan Cui Fan-Shi Meng Chuan Luo Tian-Qi Zheng Gurminder Singh Department of Mechanical Engineering University of UtahSalt Lake CityUT 84112USA University of California-Los Angeles Los AngelesCA 90095USA Department of Engineering Mechanics Tsinghua UniversityBeijing 100084China University of Grenoble Alpes CNRSGrenoble INPSIMaP38000 GrenobleFrance Department of Civil and Systems Engineering Johns Hopkins University3400 N.Charles StreetBaltimoreMD 21218USA Department of Mechanical and Energy Engineering Southern University of Science and TechnologyShenzhen 518055China School of Mechanical and Materials Engineering University College DublinDublin 4Ireland Department of Mechanical Engineering Indian Institute of Technology BombayMumbai 400076India

Tungsten(W) materials are gaining more and more attention due to the extended applications of metallic systems in the extreme environments.Given W’s unique characteristics like room-temperature brittleness,additive manufacturing(AM)techniques could give them a higher design flexibility and manufacturability.With the growing focus and thriving development of W-faced AM techniques,since the mechanical performance of additively manufactured W parts is still unsatisfactory,a critical review to further explore the possibilities of combining W and AM processes is urgently needed.In this review,we systematically explain the fundamentals of AM processes for W materials.Following the traditional classification,we further discuss the widely used AM processes including wire arc additive manufacturing(WAAM),electron beam melting(EBM),laser powder bed fusion(LPBF),laser direct energy deposition(laser DED),and other modified yet emergent AM techniques.Accordingly,since additively manufacturing W materials is processing parameter-sensitive,we illustrated the effects of various important processing parameters on the AM process control and final parts’ quality.With this detailed understanding,various categories of AM-compatible W materials(i.e.,pure W,W alloys,and W composites) were presented,and their general mechanical performance,distinct role(particularly the role of different alloying elements and added secondary-phase particles in W),and application-oriented benefits have been summarized.After clarifying the current status,main challenges,and triumphant successes for additively manufacturing W materials,we further provide a concise prospect into the development of additively manufactured(AMed) W materials by integrating potential fabrication,measurement,alloy design,and application’s considerations.In summary,this critical review investigates the fundamental and practical problems crucially limiting the applications of AMed W materials,and the comprehensive discussion concentrates the history of the development and combinat

关键词： Tungsten Additive manufacturing Alloy design Composite design Cracking Mechanical properties

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Gradient nanostructured Tungsten and the thermal shock response

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Tungsten 2023年第4期5卷 548-557页

作者： Yan Jiang Ping Huang Zhi-Qiang Jiang Jing Hou Zhong Xu En-Hui Wu Jun Li Vanadium and Titanium Resource Comprehensive Utilization Key Laboratory of Sichuan Province Panzhihua UniversityPanzhihua617000China

In fusion reactor or spallation neutron source environment,damage of Tungsten components begins at the surface.To enhance the surface toughness,strength,and hardness of Tungsten,a nano-to-micro sc ale lamellar gradient surface layer(thickness up to~50μm)was produced on as-rolled pure Tungsten using a dry-sliding surface treatment.The dry-sliding temperature and time were established by observing the grain-size evolution from room temperature to 750℃and the coefficient of friction on the surface layer after sliding from 10 to 50 min.The grains changed into a slender fibrous structure at 250℃,which is higher than the ductile-brittle transition temperature but lower than the dynamic recrystallization temperature(750℃).The coefficient of friction of the surface layer decreased with sliding time and stabilized at approximately 50 min,indicating near-s aturation of the surface refinement.After repetitive thermal loads of 10,20,and 30 MW·m^(-2)on the gradient modified layer,it exhibited mainly recrystallization and grain growth.The proportion of low-angle grain boundaries(Tungsten,the recrystallization and grain growth are relatively slow.Besides,the gradient layer could suppress the formation of pits and protrusions in the as-rolled Tungsten sample.

关键词： Gradient layer Tungsten Dry sliding Coefficient of friction

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Neon-concentration dependent retarding effect on the recrystallization of irradiated Tungsten:Experimental analysis and molecular dynamics simulation

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Journal of Materials Science & Technology 2023年第8期139卷 245-259页

作者： Ting Wang Xiaoyang Wang Xiaolei Ma Long Cheng Yue Yuan Wangguo Guo Ke Xu Mi Liu Ziyang Xie Liping Guo Guang-Hong Lu School of Physics Beihang UniversityBeijing 100191China Beijing Key Laboratory of Advanced Nuclear Materials and Physics Beihang UniversityBeijing 100191China Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Institute of Nuclear Materials University of Science&Technology BeijingBeijing 100083China Institute of High Energy Physics Chinese Academy of ScienceBeijing 100049China School of Physics and Technology Wuhan UniversityWuhan 430072China

Recrystallization is a critical issue in ITER and future fusion devices as it strongly deteriorates the prop-erties and serving life of Tungsten divertor armor.In this work,we investigated the influence of neon on the recrystallization behavior of Tungsten and its underlying mechanism by both experimental anal-ysis and molecular dynamics simulation.Rolled Tungsten was irradiated by neon ion with energies of 10 and 100 keV and fluences of 1×10^(18)-1×10^(20)m^(−2),followed by isochronal annealing at various temperatures(1473-2073 K)for 1 h.The results indicate that 10 keV neon ion irradiation slightly in-hibits Tungsten recrystallization due to the shallow depth distribution of neon(35 nm),whereas 100 keV neon ion irradiation exerts a significant retarding effect on Tungsten recrystallization when neon con-centration reaches∼102 appm.Grain boundaries can hardly move with neon concentration reaching 400 appm,above which the retarding effect is very strong and varies little.The retarded recrystallization is mainly attributed to the pinning effect of neon clusters/bubbles on the grain boundary movement dur-ing annealing.Large neon clusters are found to play a predominant role in the retarding effect and the un-clustered neon atoms show a very limited effect on the grain boundary movement.By comparing the neon effects on recrystallization in this work and helium effects reported in the literature,we found that helium exhibits a relatively stronger recrystallization retarding effect than neon.This is because helium is more easily to diffuse into grain boundaries and form larger clusters due to its high diffusivity and low self-trapping energy in Tungsten,which can greatly impede the migration of grain boundaries.This work provides a fundamental insight into the neon-concentration dependent recrystallization retarding effect in Tungsten and the corresponding underlying atomic-level mechanisms.

关键词： Tungsten Recrystallization Neon clusters Neon nano-bubbles Grain boundary

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Small-scale analysis of brittle-to-ductile transition behavior in pure Tungsten

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Journal of Materials Science & Technology 2022年第10期105卷 242-258页

作者： Yeonju Oh Won-Seok Ko Nojun Kwak Jae-il Jang Takahito Ohmura Heung Nam Han Department of Materials Science and Engineering&Research Institute of Advanced Materials Seoul National UniversitySeoul 08826South Korea School of Materials Science and Engineering University of UlsanUlsan 44610South Korea Division of Materials Science and Engineering Hanyang UniversitySeoul04763South Korea National Institute for Materials Science 1-2-1 SengenTsukubaIbaraki 305-0047Japan

Tungsten as a material exhibits broad and increasingly important applications;however,the characterization of its ductile-to-brittle transition(BDT)is currently limited to large-scale scenarios and destructive testing.In this study,we overcome this challenge by implementing small-scale techniques to provide a comprehensive understanding of the BDT behavior of pure Tungsten.In order to predict the failure mode at various temperature ranges,the practical fracture analysis diagram has been proposed to describe the resistance to shear flow and cracking behavior with temperature.High temperature nano-indentation tests have provided the inherent mechanical responses corresponding to the maximum shear stress at various temperatures,which is required for dislocation activities in an atomic scaled activation volume.On one hand,atomistic simulations have provided the temperature dependence of brittle fracture stress,where the atomic bonds break due to intergranular or intragranular fracture.We considered four Tungsten specimens having various microstructures prepared using different processing conditions of cold-rolling and post-annealing,and their BDT ranges were inferred using the obtained fracture analysis diagram with the statistical data processing.The fracture analysis diagram of each specimen obtained were compared with the direct observation of fracture responses in macroscopic mechanical tests,which conclusively indicated that the small-scale inherent mechanical properties are greatly relevant to the macroscopic BDT behavior in pure Tungsten.Based on the BDT estimations by small-scale characterization,we provided further insights into the factors affecting the BDT behavior of Tungsten,focusing on the contributions of different types of dislocations.

关键词： Brittle-to-ductile transition Nano-indentation Molecular dynamics Dislocation Tungsten

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Comparison of feasibility,microstructure and performance of hybrid laser arc,activated flux Tungsten inert gas and friction stir welding for thick plate of innovative ultra-pure ferritic stainless steel

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Journal of Iron and Steel Research(International) 2022年第4期29卷 665-676页

作者： Jian Han Lian-meng Liu Xin-ya Chen Min-fang Chen Lei Cui Yang-chuan Cai Yin-bao Tian School of Materials Science and Engineering Tianjin University of TechnologyTianjin 300384China School of Materials Science and Engineering Tianjin UniversityTianjin 300072China

An innovative grade of ferritic stainless steel,ultra-pure 18Cr–2Mo thick plate,was designed and produced for special industrial application.In order to maintain its mechanical properties after joining,three advanced joining methods,hybrid laser arc welding,activated flux Tungsten inert gas welding and friction stir welding,were selected and conducted to connect the thick plates.The feasibility of three joining methods,the microstructure and mechanical properties were compared,and the results have demonstrated that the sound joint was successfully produced using the selected parameters through friction stir welding.The obtained hardness and impact toughness of the weld zone were satisfying.In terms of activated flux Tungsten inert gas welding,the crack will be created due to microstructural brittleness.And as for hybrid laser arc welding,the weld zone is narrow,and the addition of wire during welding for the top weld metal area leads to higher formation ratio of low-angle grain boundaries,which is beneficial to performance of the joint.However,there is still a weak area in the fusion line of the welded joint.The result has illustrated that the welding of innovative ultra-pure ferritic stainless steel thick plate by friction stir welding is feasible.

关键词： Ultra-pure ferritic stainless steel Hybrid welding Activated flux Tungsten inert gas Friction stir welding Microstructural evolution Mechanical property

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