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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

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

OBSERVATION OF ENERGY DISSIPATION PEAK IN POLYSTYRENE MELT ABOVE T_g

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Chinese Journal of Polymer Science 2007年第6期25卷 629-633页

作者： Shu-ying Shang xue-bang wu Jia-peng Shui Zhen-gang Zhu Key Laboratory of Materials Physics Institute of Solid State Physics Chinese Academy of Sciences P.O. Box 1129 Hefei 230031 China

In this paper two different kinds of dynamic mechanical techniques （inversed torsion pendulum and energy dissipation apparatus） were used to study the dynamic behavior of atactic monodisperse polystyrene above glass transition. The plots of energy dissipation versus temperature were presented for two atactic polystyrene samples. An apparent energy dissipation peak occurred above Tg in each plot measured by the inversed torsion pendulum, and simultaneously the sample was found to flow assuredly at the moment. To exclude the influence of the flow and demonstrate there was a peak indeed above Tg, the energy dissipation apparatus was used, in which the samples were put into a cup. An obvious peak appeared, and it was in agreement with the peak observed by the inversed torsion pendulum. On basis of the results measured by the two kinds of apparatus, a conclusion is drawn that a peak occurrs above Tg, which gives a manifestation for the existence of the liquid-liquid transition.

关键词： Liquid-liquid transition Polystyrene Energy dissipation apparatus.

Interaction of radiation-induced defects with tungsten grain boundaries at across scales: a short review

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Tungsten 2020年第1期2卷 15-33页

作者： Xiang‑Yan Li Yan‑Ge Zhang Yi‑Chun Xu xue‑bang wu Xiang‑Shan Kong Xian‑Ping Wang Qian‑Feng Fang Chang‑Song Liu Key Laboratory of Materials Physics Institute of Solid State PhysicsChinese Academy of SciencesHefei 230031China Key Laboratory for Liquid‑Solid Structural Evolution and Processing of Materials(Ministry of Education) Shandong UniversityJinan 250061China

As promising candidates for plasma-facing materials,tungsten-based materials suffer the irradiation of high-energy neutrons in addition to the hydrogen isotopes and helium irradiation and the high-thermal ***-produced defects,***-interstitial atoms(SIAs)and vacancies(Vs),can induce the hardening and embrittlement of tungsten,meanwhile enhancing the retention of hydrogen isotopes and helium in *** the grain size of materials to introduce a high density of defect sinks,e.g.,grain boundaries(GBs)prevalent in nano-/ultrafine-crystalline materials,was demonstrated to be an effective approach for mitigating irradiation damage in *** this paper,we reviewed the theoretical advances in exploring radiation-resistance of nano-structured tungsten at across *** was concentrated on the results of molecular dynamics,molecular statics,and the object kinetic Monte Carlo simulations on the fundamental interaction of the radiation-created Vs and SIAs with the *** mechanisms include GB-promoted V/SIA migration and SIA-V recombination,interstitial-emission induced annihilation,coupling of the V migration close to the GB with the SIA motion within the GB,and interstitial reflection by the locally dense GB *** proposed the remaining scientific issues on the defect-GB interactions at across scales and their relation to experimental *** prospected the possible trends for simulating the radiation damage accumulation and healing processes in nano-structured tungsten in terms of the development of the across-scale computational techniques and efficiency of the GB-enhanced tolerance of tungsten to irradiation under complex in-service conditions.

关键词： Nano-crystalline Grain boundary Radiation-resistance Self-healing Radiation damage Tungsten

Mechanical property of cylindrical sandwich shell with gradient core of entangled wire mesh

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Defence Technology（防务技术） 2024年第1期31卷 510-522页

作者： Xin xue Chao Zheng Fu-qiang Lai xue-qian wu Institute of Metal-rubber&Vibration Noise School of Mechanical Engineering and AutomationFuzhou UniversityFuzhou350116China Fujian Metallurgical Industry Design Institute Fuzhou350116China

To explore the wide-frequency damping and vibration-attenuation performances in the application of aerospace components,the cylindrical sandwich shell structure with a gradient core of entangled wire mesh was proposed in this ***,the gradient cores of entangled wire mesh in the axial and radial directions were prepared by using an in-house Numerical Control weaving machine,and the metallurgical connection between skin sheets and the gradient core was performed using vacuum ***,to investigate the mechanical properties of cylindrical sandwich shells with axial or radial gradient cores,quasi-static and dynamic mechanical experiments were carried *** primary evaluations of mechanical properties include secant stiffness,natural frequency,Specific Energy Absorption(SEA),vibration acceleration level,and so *** results suggest that the vibration-attenuation performance of the sandwich shell is remarkable when the high-density core layer is at the end of the shell or abuts the inner *** axial gradient material has almost no influence on the vibration frequencies of the shell,whereas the vibration frequencies increase dramatically when the high-density core layer approaches the ***,compared to the conventional sandwich shells,the proposed functional grading cylindrical sandwich shell exhibits more potential in mass reduction,stiffness designing,and energy dissipation.

关键词： Entangled wire mesh Gradient cylindrical sandwich shell Vacuum brazing Secant stiffness Damping

Some Convergence Properties for Weighted Sums of Martingale Difference Random Vectors

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Acta Mathematica Sinica,English Series 2024年第4期40卷 1127-1142页

作者： Yi wu xue Jun WANG School of Big Data and Artificial Intelligence Chizhou UniversityChizhou 247000P.R.China School of Big Data and Statistics Anhui UniversityHefei 230601P.R.China

Let{X_(ni),F_(ni);1≤i≤n,n≥1}be an array of R^(d)martingale difference random vectors and{A_(ni),1≤i≤n,n≥1}be an array of m×d matrices of real *** this paper,the Marcinkiewicz-Zygmund type weak law of large numb... 详细信息

关键词： Martingale difference random vectors weighted sums Marcinkiewicz–Zygmund type weak law of large numbers complete convergence strong law of large numbers multivariate simple linear regression model

Sample Generation for Security Region Boundary Identification Based on Topological Features of Historical Operation Data

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Journal of Modern Power Systems and Clean Energy 2024年第4期12卷 1087-1095页

作者： Xiaokang wu Wei Xu Feng xue College of Energy and Electrical Engineering Hohai UniversityNanjingChina NARI Group Corporation NanjingChina State Grid Electric Power Research Institute NanjingChina

Since the scale and uncertainty of the power sys-tem have been rapidly increasing,the computation efficiency of constructing the security region boundary(SRB)has become a prominent *** on the topological features of histori-cal operation data,a sample generation method for SRB identi-fication is proposed to generate evenly distributed samples,which cover dominant security *** boundary sample pair(BSP)composed of a secure sample and an unsecure sam-ple is defined to describe the feature of *** resolution,sampling,and span indices are designed to evaluate the cover-age degree of existing BSPs on the SRB and generate samples closer to the *** on the feature of flat distribution of BSPs over the SRB,the principal component analysis(PCA)is adopted to calculate the tangent vectors and normal vectors of ***,the sample distribution can be expanded along the tangent vector and corrected along the normal vector to cover different security ***,a sample set is randomly gen-erated based on the IEEE standard example and another new sample set is generated by the proposed *** results in-dicate that the new sample set is closer to the SRB and covers different security modes with a small calculation time cost.

关键词： Clustering analysis principal component analysis(PCA) sample generation security region boundary(SRB)

Impact response and energy absorption of metallic buffer with entangled wire mesh damper

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Defence Technology（防务技术） 2024年第5期35卷 137-150页

作者： Chao Zheng Jun wu Mangong Zhang Xin xue Institute of Metal Rubber&Vibration Noise School of Mechanical Engineering and AutomationFuzhou UniversityFuzhou 350116China wuhan Second Ship Design and Research Institute Wuhan 430205China

An innovative metallic buffer consisting of series-connected hat-shaped entangled wire mesh damper(EWMD)and parallel springs are proposed in this work to enhance the reliability of engineering *** impact response and the energy dissipation mechanism of hat-shaped EWMD under different quasi-static compression deformations(2-7 mm)and impact heights(100-200 mm)are investigated using experimental and numerical *** results demonstrate distinct stages in the quasi-static mechanical characteristics of hat-shaped EWMD,including stiffness softening,negative stiffness,and stiffness *** loss factor gradually increases with increasing compression deformation before entering the stiffness hardening *** impact loads,the hat-shaped EWMD exhibits optimal impact energy absorption when it enters the negative stiffness stage(150 mm),resulting in the best impact isolation effect of metallic ***,the impact energy absorption significantly decreases when hat-shaped EWMD enters the stiffness hardening ***,quasi-static compression analysis after experiencing different impact loads reveals the disappearance of the negative stiffness ***,with increasing impact loads,the stiffness hardening point progressively shifts to an earlier stage.

关键词： Metallic buffer Hat-shaped EWMD Drop impact Energy absorption characteristics Mechanical behavior

Mutations in the SARS-CoV-2 spike receptor binding domain and their delicate balance between ACE2 affinity and antibody evasion

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Protein & Cell 2024年第6期15卷 403-418页

作者： Song xue Yuru Han Fan wu Qiao Wang Key Laboratory of Medical Molecular Virology (MOE/NHC/CAMS) Shanghai Institute of Infectious Disease and BiosecurityShanghai Frontiers Science Center of Pathogenic Microorganisms and InfectionSchool of Basic Medical SciencesShanghai Medical CollegeFudan UniversityShanghai 200032China

Intensive selection pressure constrains the evolutionary trajectory of SARS-CoV-2 genomes and results in various novel variants with distinct mutation *** mutations,particularly those within the receptor binding domain(RBD)of SARS-CoV-2 spike(S)protein,lead to the functional alteration in both receptor engagement and monoclonal antibody(mAb)***,we review the data of the RBD point mutations possessed by major SARS-CoV-2 variants and discuss their individual effects on ACE2 affinity and immune *** single amino acid substitutions within RBD epitopes crucial for the antibody evasion capacity may conversely weaken ACE2 binding ***,this weakened effect could be largely compensated by specific epistatic mutations,such as N501Y,thus maintaining the overall ACE2 affinity for the spike protein of all major *** predominant direction of SARS-CoV-2 evolution lies neither in promoting ACE2 affinity nor evading mAb neutralization but in maintaining a delicate balance between these two ***,this review interprets how RBD mutations efficiently resist antibody neutralization and meanwhile how the affinity between ACE2 and spike protein is maintained,emphasizing the significance of comprehensive assessment of spike mutations.

关键词： ACE2 affinity maintained