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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 *** 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 *** effects of the paraffin dosage(0-5 wt.%)on the homogeneity,microstructure,mechanical properties,and the thermal conductivity of W-YSZ cermet were *** 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 ***,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 *** 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 *** 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 *** 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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First-principles study of substitutional solute and carbon interactions in tungsten

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Tungsten 2022年第3期4卷 231-238页

作者： Xiang-Shan Kong Chi song Liang Chen Zhuo-Ming Xie chang-song liu Jie Hou Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials Ministry of EducationShandong UniversityJinan250061China Key Laboratory of Materials Physics Institute of Solid State PhysicsChinese Academy of SciencesHefei230031China College of Science Jinling Institute of TechnologyNanjing211169China Department of Mining and Materials Engineering McGill UniversityMontrealQCH3A 0C5Canada

Interstitial carbon and substitutional transition metal(TM)solutes are common impurities in tungsten and tungsten ***,despite its important role in affecting mechanical and irradiation performances of tungsten,the interplay between these impurities remains largely *** this work,we performed systematic first-principles simulations to study the interaction between carbon and TM *** calculating related binding energies,we found that interplay between carbon and TM solutes is dominated by elastic interactions,with carbon generally showing attractions to TM ***,including vacancies in our calculation,we found that all solute-vacancy-carbon complexes are energetically stable with respect to associated point *** analysis shows that vacancy-carbon binding is generally weakened by TM solutes,while carbon also in turn reduces the binding energy between vacancy and TM *** on these binding energy results,we,respectively,evaluated the effect of solute and carbon on each other’s diffusion *** found that Cr and V slightly decrease the carbon diffusivity while other commonly seen TM solutes show little impacts on carbon diffusion,and we also expect carbon to slow down vacancy-mediated TM solute diffusion in tungsten.

关键词： Tungsten Carbon Transition metal solute Interactions First-principles calculations

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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,I0002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 EngineeringFrontier Science Center for Smart MaterialsSchool of Chemical EngineeringDalian University of TechnologyDalian 116024LiaoningChina Liaoning Key Lab for Energy Materials and Chemical Engineering Frontier Science Center for Smart MaterialsSchool of ChemistryDalian University of TechnologyDalian 116024LiaoningChina State Key Laboratory of Chemical Resource Engineering College of Chemical EngineeringBeijing University of Chemical TechnologyBeijing 100029China

Intrinsic topological defect engineering has been proven as a promising strategy to elevate the electrocatalytic activity of carbon ***,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 ***,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 *** 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)viaπ-π*** multiple spatial-scale rGO-conjugated CQDs-P structure simultaneously possesses abundant pentagon and edge defects as catalytic active sites and long-range-orderedπelectron delocalization system as conductive *** 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 *** 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： Defect engineering Pentagon carbon Carbon quantum dots Electrocatalytic activity Triiodide reduction

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Characterization of Citrus tristeza virus Isolates by Indicators and Molecular Biology Methods

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Agricultural Sciences in China 2007年第5期6卷 573-579页

作者： ZHOU Yan ZHOU chang-yong song Zhen liu Ke-hong YANG Fang-yun Citrus Research Institute Southwest University/Citrus Research Institute Chinese Academy of Agricultural Sciences Chongqing 400712P. R. China

Citrus tristeza virus （CTV） exists in citrus as a large number of distinct strains differing in biological characters. The control strategies such as mild strains cross protection （MSCP） require a clear understanding of the characterization of CTV. For better understanding of the structure of CTV population and the relationship between molecular and biological characterization, 72 CTV samples collected from five provinces in China were studied, using biological indexing, p25/Hinf I restriction fragment length polymorphism （RFLP）, multiple molecular markers, and bidirectional RT-PCR assay. The mixture of severe stem pitting isolates was found to be dominant in the field. CTV isolates with p25/Hinf Ⅰ RFLP group 3 and p23/BD-PCR group Ⅰ, Ⅲ were the main cause of epidemics, and most CTV isolates were found to be the mixture of T30 and VT genotypes. More accurate identification of strain mixtures in the field and better understanding of the biological traits of the isolates may be achieved by applying the three molecular detection methods simultaneously.

关键词： Citrus tristeza virus (CTV) biological indexing molecular detection

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Internal friction study of ambient aging behaviors of irradiated tungsten by Si/H ions

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Frontiers of Materials Science 2013年第1期7卷 91-95页

作者： Jing HU Xian-Ping WANG Qian-Feng FANG Zi-Qiang ZHAO Yan-Wen ZHANG chang-song liu Key Laboratory of Materials Physics Institute of Solid State Physics Chinese Academy of Sciences Hefei 230031 China State Key Laboratory of Nuclear Physics and Technology Peking University Beijing 100871 China

The aging behaviors of irradiated tungsten by high energy Si3+ and H+ ions are mainly investigated using internal friction (IF) method combined with SEM technology. The SEM analysis indicates that more severe irradiation damage appears in the surface of simultaneous dual Si3+ + H+ irradiated specimen than that in the sequential dual Si3+ + H+ irradiated specimen or the single Si3+ irradiated specimens because of the synergistic effect of Si and H irradiation. The IF background of the irradiated sample is about one order of magnitude higher than that of the unirradiated sample owing to the existence of high density fresh dislocations induced by Si/H irradiation. In the sequential dual Si3+ and H+ irradiated specimen, the hydrogen Snoek-Kê-Köster (SKK) peak associated with the movement of dislocations dragging hydrogen atoms is observed and its height decreases with aging time at room temperature. As for the simultaneous dual Si3+ + H+ irradiated specimen, however, there is no such hydrogen SKK peak. The reason can be explained as hydrogen diffusion and pinning effect of dislocations.

关键词： tungsten irradiation damage internal friction hydrogen-dislocation interaction

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Low-temperature mechanical and magnetic properties of the reduced activation martensitic steel

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Frontiers of Materials Science 2015年第3期9卷 264-271页

作者： Hui-Li DING Tao ZHANG Rui GAO Xian-Pincl WANG Qian-Feng FANG chang-song liu Jin-Ping SUO Key Laboratory of Materials Physics Institute of Solid State Physics Chinese Academy of Sciences Hefei 230031 China School of Materials Science and Engineering Huazhong University of Science and Technology Wuhan 430074 China

Mechanical and magnetic properties as well as their relationship in the reduced activation martensitic （RAM） steel were investigated in the temperature range from -90℃ to 20℃. Charpy impact tests show that the ductile-to-brittle transition temperature （DBTT） of the RAM steel is about -60℃. Low-temperature tensile tests show that the yield strength, ultimate tensile strength and total elongation values increase as temperature decreases, indicating that the strength and plasticity below the DBTT are higher than those above the DBTT. The coercive field （Hc） in the scale of logarithm decreases linearly with the increasing temperature and the absolute value of the slope of InHc versus temperature above the DBTT is obviously larger than that below the DBTT, also confirmed in the T91 steel. The results indicate that the non-destructive magnetic measurement is a promising candidate method for the DBTT detection of ferromagnetic steels.

关键词： reduced activation martensitic (RAM) steel ductile-to-brittle transition temperature (DBTT) mechanical property magnetic property non-destructive detection

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Comparison of Four Deoxygenation Techniques for Cyclodextrin Induced Room Temperature Phosphorescence

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Chinese Chemical Letters 1997年第4期8卷 339-342页

作者： Hai Rong ZHANG Yan Sheng WEI Wei Jun JIN chang song liu(Department of Chemistry, Shanxi University, Taiyuan 030006) Department of Chemistry Shanxi University Taiyuan 030006 China

The traditional deoxygenation techniques for cyclodextrin induced room temperature phosphorescence (CD-RTP) include N-2(g)purging([1]) and Na2SO3 chemical deoxygenation. In this paper, with 1-bromocyclohexane (1-BrCH) as an external heavy atom perturber, 7,8-benzoquinoline (7,8-BQ) was used as a model compound, hydrogen and carbon dioxide are used for deoxygenation in CD-RTP and compared with two traditional deoxygenation techniques. The results show that the new deoxygenation techniques have obvious advantages such as simpler facilities, faster speed of deoxygenation and wider acidity range etc.

关键词： Four Comparison of Four Deoxygenation Techniques for Cyclodextrin Induced Room Temperature Phosphorescence RTP

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Hardening effect of multi-energyW2+-ion irradiation on tungsten–potassium alloy

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Chinese Physics B 2020年第10期29卷 363-369页

作者： Yang-Yi-Peng song Wen-Bin Qiu Long-Qing Chen Xiao-Liang Yang Hao Deng chang-song liu Kun Zhang Jun Tang Key Laboratory of Radiation Physics and Technology of Ministry of Education Institute of Nuclear Science and TechnologySichuan UniversityChengdu 610064China Key Laboratory of Materials Physics Institute of Solid State PhysicsChinese Academy of SciencesHefei 230031China

Tungsten is one of the most promising plasma-facing materials (PFMs) to be used in the nuclear fusion reactor as divertor material in the future. In this work, W2+-ions bombardment is used to simulate the neutron irradiation damage to commercial pure tungsten (W) and rolled tungsten–potassium (W–K). The 7 MeV of 3 × 10^15 W2+-ions/cm2, 3 MeV of 4.5 × 10^14 W2+, and 2 MeV of 3 × 10^14 W2+-ions/cm2 are applied at 923 K in sequence to produce a uniform region of 100 nm–400 nm beneath the sample surface with the maximum damage value of 11.5 dpa. Nanoindentation is used to inspect the changes in hardness and elastic modulus after self-ion irradiation. Irradiation hardening occurred in both materials. The irradiation hardening of rolled W–K is affected by two factors: one is the absorption of vacancies and interstitial atoms by potassium bubbles, and the other is the interaction between potassium bubbles and dislocations. Under the condition of 11.5 dpa, the capability of defect absorption can reach a threshold. As a result, dislocations finally dominate the hardening of rolled W–K. Specific features of dislocation loops in W–K are further observed by transmission electron microscopy (TEM) to explain the hardening effect. This work might provide valuable enlightenment for W–K alloy as a promising plasma facing material candidate.

关键词： plasma facing material tungsten-potassium alloy ion-irradiation hardening nanoindentation

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