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Composition and size dependent torsion fracture of metallic glasses

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Journal of Materials Science & Technology 2021年第23期82卷 153-160页

作者： J.Dong J.Shen y.h.Sun h.B.Ke B.A.Sun W.h.Wang h.y.bai Institute of Physics Chinese Academy of SciencesBeijing100190PR China College of Materials Science and Opto Electronic Technology University of Chinese Academy of SciencesBeijing100049PR China Songshan Lake Materials Laboratory DongguanGuangdong523808PR China

The fracture of metallic glasses(MGs)of different compositions and sizes down to micrometers under torsion loading were systematically *** to the flat shear fracture along the circumferential plane as commonly supposed under torsion,we find that the torsion fracture of metallic glasses can deviate from flat shear plane,and the fracture angle is closely dependent on the composition and the size of MG *** a conversion method,we show that the torsion fracture of both millimeterand micrometer-sized MGs can be described by the ellipse fracture criterion as originally proposed for the tension *** deviation from the circumferential shear plane under torsion is further shown to intrinsically relate to the fracture toughness of *** tougher MG tends to have a smaller fracture angle with respect to the maximum shear plane,and vice versa,indicating a correlation between the fracture toughness and pressure/normal stress sensitivity in *** results provide new insights on the fracture mechanism and are helpful to design and control the deformation and fracture behavior of MGs under torsion loading.

关键词： Metallic glasses Torsion fracture Pressure sensitivity Fracture toughness

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Effect of icosahedral clusters on β-relaxations in metallic glasses

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Chinese Physics B 2017年第1期26卷 86-90页

作者： X Q Gao y T Sun Z Wang M Z Li h y bai Institute of Physics Chinese Academy of Sciences Beijing 100190 China Department of Physics Renmin University of China Beijing 100872 China

The most pronounced β-relaxation was found in the y-based binary metallic glasses（MGs）. The correlation betweenβ-relaxation and local atomic structure was studied. The dynamic mechanical measurements were performed for three chosen binary systems： Zr-, Ti-, and y-based MGs. The experimental results show that, in each system,the larger negative enthalpy of mixing（？hm） between the component elements makes β-relaxation become more pronounced. The less negative value of ？hm facilitates the formation of icosahedral clusters, which have a pinning effect on the excitation of β-relaxations and correspondingly make the β-relaxation become less pronounced. These chemical effects on β-relaxations can only be compared in the same MG system, and it is not suitable for the comparison between different systems due to the different features of the major metallic elements.

关键词： metallic glass β-relaxation enthalpy of mixing icosahedral clusters

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Unusually thick shear-softening surface of micrometer-size metallic glasses

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The Innovation 2021年第2期2卷 174-182页

作者： J.Dong y.huan B.huang J.yi y.h.Liu B.A.Sun W.h.Wang h.y.bai Institute of Physics Chinese Academy of SciencesBeijing 100190China College of Materials Science and Opto-Electronic Technology University of Chinese Academy of SciencesBeijing 100049China State Key Laboratory of Nonlinear Mechanics(LNM) Institute of MechanicsChinese Academy of SciencesBeijing 100190China Institute of Materials School of Materials Science and EngineeringShanghai UniversityShanghai 200444China Songshan Lake Materials Laboratory DongguanGuangdong 523808China

The surface of glass is crucial for understanding many fundamental processes in glassy solids.A common notion is that a glass surface is a thin layer with liquid-like atomic dynamics and a thickness of a few tens of ***,we measured the shear modulus at the surface of both millimeter-size and micrometer-size metallic glasses(MGs)through high-sensitivity torsion *** found a pronounced shear-modulus softening at the surface of *** with the bulk,the maximum decrease in the surface shear modulus(G)for the micro-scale MGs reaches~27%,which is close to the decrease in the G upon glass transition,yet it still behaves ***,the surface thickness estimated from the shear-modulus softening is at least 400 nm,which is approximately one order of magnitude larger than that revealed from the glass *** unusually thick surface is also confirmed by measurements using X-ray nano-computed tomography,and this may account for the brittle-to-ductile transition of the MGs with size *** unique and unusual properties at the surface of the micrometer-size MGs are physically related to the negative pressure effect during the thermoplastic formation process,which can dramatically reduce the density of the proximate surface region in the supercooled liquid state.

关键词： glass surface shear modulus torsion metallic glasses

Boosting bidirectional sulfur conversion enabled by introducing boron-doped atoms and phosphorus vacancies in Ni2P for lithium-sulfur batteries

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Journal of Energy Chemistry 2025年第1期100卷 760-769页

作者： Lin Peng yu bai hang Li Meixiu Qu Zhenhua Wang Kening Sun Advanced Research Institute of Multidisciplinary Science Beijing Institute of Technology Beijing Key Laboratory of Chemical Power Source and Green Catalysis School of Chemistry and Chemical Engineering Beijing Institute of Technology

Lithium-sulfur （Li-S） batteries have gained great attention due to the high theoretical energy density and low cost,yet their further commercialization has been obstructed by the notorious shuttle effect and sluggish redox ***,we supply a strategy to optimize the electron structure of Ni2P by concurrently introducing B-doped atoms and P vacancies in Ni2P （Vp-B-Ni2P）,thereby enhancing the bidirectional sulfur *** study indicates that the simultaneous introduction of B-doped atoms and P vacancies in Ni2P causes the redistribution of electron around Ni atoms,bringing about the upward shift of d-band center of Ni atoms and effective d-p orbital hybridization between Ni atoms and sulfur species,thus strengthening the chemical anchoring for lithium polysulfides （LiPSs） as well as expediting the bidirectional conversion kinetics of sulfur ***,theoretical calculations reveal that the incorporation of B-doped atoms and P vacancies in Ni2P selectively promotes Li2S dissolution and nucleation ***,the Li-S batteries with Vp-B-Ni2P-separators present outstanding rate ability of 777 m A h g-1at 5 C and high areal capacity of 8.03 mA h cm-2under E/S of 5μL mg-1and sulfur loading of 7.20 mg *** work elucidates that introducing heteroatom and vacancy in metal phosphide collaboratively regulates the electron structure to accelerate bidirectional sulfur conversion.

关键词： Lithium sulfur batteries

high-throughput screening of CO_(2) cycloaddition MOF catalyst with an explainable machine learning model

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Green Energy & Environment 2025年第1期10卷 132-138页

作者： Xuefeng bai yi Li yabo Xie Qiancheng Chen Xin Zhang Jian-Rong Li Beijing Key Laboratory for Green Catalysis and Separation and Department of Chemical Engineering College of Materials Science&EngineeringBeijing University of TechnologyBeijing100124China

The high porosity and tunable chemical functionality of metal-organic frameworks(MOFs)make it a promising catalyst design ***-throughput screening of catalytic performance is feasible since the large MOF structure database is *** this study,we report a machine learning model for high-throughput screening of MOF catalysts for the CO_(2) cycloaddition *** descriptors for model training were judiciously chosen according to the reaction mechanism,which leads to high accuracy up to 97%for the 75%quantile of the training set as the classification *** feature contribution was further evaluated with ShAP and PDP analysis to provide a certain physical understanding.12,415 hypothetical MOF structures and 100 reported MOFs were evaluated under 100℃ and 1 bar within one day using the model,and 239 potentially efficient catalysts were *** them,MOF-76(y)achieved the top performance experimentally among reported MOFs,in good agreement with the prediction.

关键词： Metal-organic frameworks high-throughput screening Machine learning Explainable model CO_(2)cycloaddition

Superconductivity Bordering Rashba Type Topological Transition

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Superconductivity Bordering Rashba Type Topological Transiti...

Gas-Solid Flow,Combustion Characteristics,and Gas Emissions in a 75 t/h CFB Boiler Based on the CPFD Method

中国晶体学会第六届学术年会暨会员代表大会（极端条件晶体材料分会）

作者： M.L.Jin F.Sun L.y.Xing S.J.Zhang S.M.Feng P.P.Kong W.M.Li X.C.Wang J.L.Zhu y.W.Long h.y.bai C.Z.Gu R.C.yu W.G.yang G.y.Shen y.S.Zhao h.K.Mao C.Q.Jin Beijing National Laboratory for Condensed Matter Physics and Institute of Physics Chinese Academy of Sciences hiPSEC Department of Physics and AstronomyUniversity of Nevada at Las Vegas high Pressure Synergetic Consortium (hPSynC) & high Pressure Collaborative Access Team (hPCAT) Geophysical LaboratoryCarnegie Institution of Washington Center for high Pressure Science & Technology Advanced Research (hPSTAR)

Strong spin orbital interaction(SOI)can induce unique quantum phenomena such as topological insulators,the Rashba effect,or p-wave *** these three quantum phenomena into a single compound has important scientific *** ...

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Journal of Thermal Science 2025年第1期34卷 323-336页

作者： hUANG Xiankun bai Zhang ZhU Xiaoli WANG Shuoshuo MU Lin GONG Liang College of New Energy China University of Petroleum (East China) Key Laboratory of Ocean Energy Utilization and Energy Conservation of Ministry of Education School of Energy and Power EngineeringDalian University of Technology

A 3D simulation using Computational Particle Fluid Dynamics（CPFD） methods was used to calculate coal combustion in a 75 t/h industrial-scale circulating fluidized bed（CFB） *** characteristics,gas-solid flow characteristics,and gaseous pollutant emissions of CFB boilers from combustion ignition to stable operation were systematically evaluated in this *** show that the temperature distribution is relatively uniform throughout the *** the combustion process unfolds within the boiler,the gas composition curve strikingly portrays the inverse correlation between CO2and *** the combustion reaction progresses,it becomes evident that the concentration of CO2progressively increases,while the concentration of O2concurrently *** inverse relationship underscores the fundamental combustion reaction,where carbon-based fuels react with oxygen to produce carbon dioxide and release ***,a comprehensive analysis has revealed that,from ignition to stable combustion,both nitric oxide（NO） and sulfur dioxide（SO2） emissions exhibit a declining *** reduction in pollutant generation is attributed to the improvement in combustion *** complete combustion leads to lower levels of unburned hydrocarbons,which are prone to NO ***,the sulfur content in the fuel is more efficiently oxidized to sulfur trioxide（SO3） or bound in sulfates,reducing *** steady state in the simulation,the SO2mass flow rate varies significantly with the furnace height,gradually increasing from 0.07 kg·s-1at 4 m at the bottom of the furnace to a peak of 0.078 kg·s-1at 8 m in the center,and then decreasing to 0.06 kg·s-1at 20m at the top of the furnace.

关键词： Sulfur dioxide

Multiphysics simulation and optimization of the in-situ beneficiation process of ilmenite minerals from lunar regolith

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Science China Earth Sciences 2025年第1期68卷 195-207页

作者： Peng ZhANG Xin LIU Guanghui LIU Wei DAI hanzhe yANG haibo ZhENG Zhi WANG Ran NIU yifan bai yang ZhANG Chengbao LIU Ge yANG Junwei yANG Guang ZhANG Technology and Engineering Center for Space Utilization Chinese Academy of Sciences Beijing hegong Simulation Co. Ltd

The exploration and utilization of lunar resources have become the major objectives of future lunar exploration missions. The classified collection and processing of lunar minerals is the basic prerequisite for the in-situ exploration and utilization of lunar resources. In this study, we propose a scheme for in-situ separation of magnetic minerals from lunar soils using the dry magnetic separation method. The scheme can realize the purpose of separating magnetic minerals from lunar regolith by altering the motion trajectory of lunar regolith particles with different magnetic properties. Detailed modeling of the dry magnetic separation device is conducted, and the three-dimensional distribution of magnetic parameters is calculated and analyzed. Based on the characterization and analysis of the Chang E-5's samples, the morphologies and physical parameters of lunar regolith particles are modeled and simulated. A discrete element simulation of the motion process of lunar regolith particles under multi-physical field conditions is performed, and the influences of key parameters on the beneficiation performance of lunar magnetic minerals are investigated. Our results indicate that optimal separation and beneficiation of lunar regolith particles can be achieved under specific conditions of magnetic field strength and drum speed. Additionally, we analyze the effects of lunar weak gravity conditions and the charged nature of lunar particles on the beneficiation process, showing that these factors can obviously enhance the beneficiation process of lunar ilmenites. This study demonstrates the feasibility of using the dry magnetic separation method for the beneficiation of magnetic minerals from lunar regolith, providing a theoretical basis for the scientific tasks of collecting, processing, and utilizing lunar mineral resources.

关键词： Lunar regolith In-situ resource utilization Magnetic separation Classified sampling

Multivariate synergy for heightening ionic hOF robustness and proton conductivity

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Science China Chemistry 2025年

作者： Xiang-Tian bai Li-hui Cao Xu-yong Chen Jia-yu Wang Zi-ye Zhou Shaanxi Key Laboratory of Chemical Additives for Industry College of Chemistry and Chemical EngineeringShaanxi University of Science and Technology

Multicomponent crystalline materials construct more complex and diversified structures with different combinations and modes,which expands the material structure space and application *** this work,we have successfully synthesized two twocomponent ionic hydrogen-bonded organic frameworks （ihOF-32 and ihOF-33） and a three-component ihOF （ihOF-34）.Guanidine hydrochloride which is rich in N and h and has a short chain length strengthens the hydrogen bonding network of ihOF,thereby aiding in the efficient migration of *** rigid architecture of 1,1'-diamino-4,4'-bipyridine diiodide furnishes additional scaffolding for the ihOFs and enhances its robustness under harsh ***-34 accomplishes the combination of the ultra-high proton conductivity of ihOF-32 and the robustness of ihOF-33 by the synergistic interaction among the three components of *** addition,ihOF-34 was fabricated as a composite membrane with a peak proton conductivity of 1.55×10-1S cm-1,which is 3.8 times higher than that of recast Nafion,and has extensive potential in fuel *** self-assembly strategy of multicomponent hOFs opens up new avenues for constructing diverse structures while promising new opportunities for applications in the fields of proton conduction and energy storage.

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