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Plastic deformation mechanism of γ-phase U–Mo alloy studied by molecular dynamics simulations

Chinese Physics B 2025年第1期34卷 468-475页

作者： Chang Wang Peng Peng Wen-Sheng Lai Key Laboratory of Advanced Materials(MOE) School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China

Uranium–molybdenum(U–Mo) alloys are critical for nuclear power generation and propulsion because of their superior thermal conductivity, irradiation stability, and anti-swelling properties. This study explores the plastic deformation mechanisms of γ-phase U–Mo alloys using molecular dynamics(MD) simulations. In the slip model, the generalized stacking fault energy(GSFE) and the modified Peierls–Nabarro(P–N) model are used to determine the competitive relationships among different slip systems. In the twinning model, the generalized plane fault energy(GPFE) is assessed to evaluate the competition between slip and twinning. The findings reveal that among the three slip systems, the {110}<111>slip system is preferentially activated, while in the {112}<111> system, twinning is favored over slip, as confirmed by MD tensile simulations conducted in various directions. Additionally, the impact of Mo content on deformation behavior is emphasized. Insights are provided for optimizing process conditions to avoid γ → α′′ transitions, thereby maintaining a higher proportion of γ-phase U–Mo alloys for practical applications.

关键词： U-Mo alloy molecular dynamics simulation plastic deformation mechanism dislocation slip twin formation

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Pushing working voltage of nickel-rich cathode to 4.6 V by stabilizing lattice oxygen redox via spinel Li4Mn5O12 coating

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Journal of Energy Chemistry 2025年第4期103卷 692-702页

作者： Yunting Wang Gaohui Du Di Han Jiahao Deng Weihao Shi Huayu Li Yongle Wang Siyao Wang Zhan Gao Youqing Wang Shixian Chen Wenqi Zhao Qingmei Su Bingshe Xu Materials Institute of Atomic and Molecular Science Shaanxi University of Science and Technology Shanxi-Zheda Institute of Advanced Materials and Chemical Engineering Key Laboratory of Interface Science and Engineering in Advanced Materials Taiyuan University of Technology

Augmenting the working voltage is an effective way to maximize the energy density of Ni-rich layered Li[Ni0.8Co0.1Mn0.1]O2（NCM） to approach its theoretical ***,NCM suffers from structural degradation in deep delithiation state,which is often accompanied by severe surface lattice oxygen loss and transition metal dissolution,leading to restricted cycle ***,a facile and effective surfacestrengthening strategy is proposed,in which Mn（OH）2nanoshells are uniformly grown on the NCM surface as a Li+capturer and then converted to thin spinel Li4Mn5O12layers during subsequent hightemperature *** resultant Li4Mn5O12layers can enhance cathode-electrolyte interface electrochemical stability with inhibited electrolyte corrosion and accelerated Li+*** theoretical calculations confirms that the Mn-O bonds formed at the interfaces can effectively decrease the oxygen activity,thereby further inhibiting the lattice oxygen release and structural degradation caused by the irreversible phase ***,the Li4Mn5O12-coated NCM displays high capacity retention of 80.3% and 94.9% at 1 C and 5 C compared to the pristine NCM（52.5% and 10.1%） after 200 cycles and can operate stably at 2.7-4.6 V and 60℃.The spinel Li4Mn5O12-coating demonstrates an effective route to enhance the structural/electrochemical stability of NCM for next-generation advanced lithium-ion batteries.

关键词： High voltage stability Interfacial stability Li4Mn5O12 coating Ni-rich cathode

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In situ construction of Cu(Ⅰ)-Cu(Ⅱ) pairs for efficient electrocatalytic nitrate reduction reaction to ammonia

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Journal of Energy Chemistry 2025年第1期100卷 106-113页

作者： Muyun Zheng Yuchi Wan Leping Yang Shen Ao Wangyang Fu Zhengjun Zhang Zheng-Hong Huang Tao Ling Feiyu Kang Ruitao Lv State Key Laboratory of New Ceramics and Fine Processing School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China Institute of New Energy Materials and Engineering School of Materials Science and EngineeringFuzhou UniversityFuzhou 350108FujianChina Key Laboratory of Advanced Materials(MOE) School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China Key Laboratory for Advanced Ceramics and Machining Technology of Ministry of Education Tianjin Key Laboratory of Composite and Functional MaterialsSchool of Materials Science and EngineeringTianjin UniversityTianjin 300072China

Electrocatalytic nitrate reduction reaction (NO_(3)-RR) to ammonia under ambient conditions is expected to be a green process for ammonia synthesis and alleviate water pollution *** report a CuO nanoparticles incorporated on nitrogen-doped porous carbon (CuO@NC) catalyst for NO_(3)-*** of Cu(Ⅱ) is reduced to Cu(Ⅰ) during the NO_(3)-RR process to construct Cu(Ⅰ)-Cu(Ⅱ) pairs,confirmed by in situ X-ray photoelectron spectroscopy (XPS) and Raman *** functional theory (DFT) calculations indicated that the formation of Cu(Ⅰ) could provide a reaction path with smaller energy barrier for NO_(3)-RR,while Cu(Ⅱ) effectively suppressed the competition of hydrogen evolution reaction (HER).As a result,CuO@NC catalyst achieved a Faradaic efficiency of 84.2% at -0.49 V versus reversible hydrogen electrode (RHE),and a NH_(3)yield rate of 17.2 mg h^(-1)mg^(-1)*** -0.79 V ***,higher than the HaberBosch process (<3.4 g h^(-1)g^(-1)cat.).This work may open a new avenue for effective NO_(3)-RR by modulating oxidation states.

关键词： Ammonia synthesis Cu oxidation state Electrochemistry Nitrate reduction In situ XPS

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Controllable photooxidation of 1-phenylethanol integrated with hydrogen evolution by a polyoxometalate/ZnIn_(2)S_(4)/WO_(3)catalytic system

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Nano Research 2025年第4期18卷 116-124页

作者： Jiaxin Yang Yongkang Liu Yun Qin Zhenheng Diao Yuanyuan Dong Hongjin Lv School of Chemical Engineering Advanced Institute of Materials ScienceChangchun University of TechnologyChangchun 130012China MOE Key Laboratory of Cluster Science Beijing Key Laboratory of Photoelectric/Electrophotonic Conversion MaterialsSchool of Chemistry and Chemical EngineeringBeijing Institute of TechnologyBeijing 102488China

The photocatalytic oxidation of 1-phenylethanol coupling with hydrogen evolution represents a promising strategy for the full utilization of the photogenerated electrons and holes to accomplish the maximum conversion of solar energy into chemical *** date,however,the controllable of reaction path and product distribution has yet not to be ***,we report an efficient coupled catalytic system composed of ZnIn_(2)S_(4)/WO_(3)S-scheme heterojunction and Ni-containing polyoxometalate([Ni_(4)(H_(2)O)_(2)(PW_(9)O_(34))_(2)]^(10-)(Ni_(4)P_(2))),which exhibited excellent photocatalytic activities towards the oxidation valorization of 1-phenylethanol coupling with hydrogen *** addition of Ni_(4)P_(2)can efficiently control the product ***,1-phenylethanol was preferentially converted to pinacol(86.0% selectivity)via C-C coupling over ZnIn_(2)S_(4)/WO_(3)S-scheme heterojunction accompanied by hydrogen production(202.4μmol),whereas it would be converted to acetophenone(93.8% selectivity)by photogenerated holes with concomitant hydrogen formation(183.1μmol)over the coupled Ni_(4)P_(2)/ZnIn_(2)S_(4)/WO_(3) catalytic *** studies revealed that the hydrogen evolution cocatalyst Ni4P2,with its excellent electron storage capacity,can compete with the oxidation product acetophenone for electrons,and thus its addition can significantly inhibit the reduction of acetophenone,resulting in the inability to generate the coupling product pinacol.

关键词： S-scheme heterojunction ZnIn_(2)S_(4) polyoxometalates dehydrocoupling hydrogen evolution photocatalysis

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Optimizing the overall performance of Cu–Ni–Si alloy via controllingnanometer-lamellar discontinuous precipitation structure

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International Journal of Minerals,Metallurgy and materials 2025年第4期32卷 915-924页

作者： Jinyu Liang Guoliang Xie Feixiang Liu Wenli Xue Rui Wang Xinhua Liu Key Laboratory for Advanced Materials Processing(MOE) Institute for Advanced Materials and TechnologyUniversity of Science and Technology BeijingBeijing 100083China Beijing Laboratory of Metallic Materials and Processing for Modern Transportation Institute for Advanced Materials and TechnologyUniversity of Science and Technology BeijingBeijing 100083China State Key Laboratory for Advanced Metals and Materials University of Science and Technology BeijingBeijing 100083China Beijing Advanced Innovation Center for Materials Genome Engineering University of Science and Technology BeijingBeijing 100083China Institute of Materials Genome Engineering Henan Academy of SciencesZhengzhou 450046China

Simultaneously achieving high strength and high electrical conductivity in Cu–Ni–Si alloys pose a significant challenge, which greatly constrains its applications in the electronics industry. This paper offers a new pathway to improve properties, by preparation of nanometer lamellar discontinuous precipitates(DPs) arranged with the approximate same direction through a combination of deformationaging and cold rolling process. The strengthening effect is primarily attributed to nanometer-lamellar DPs strengthening and dislocation strengthening mechanism. The accumulation of dislocations at the interface between nanometer lamellar DPs and matrix during cold deformation process can results in the decrease of dislocation density inside the matrix grains, leading to the acceptably slight reduction of electrical conductivity during cold rolling. The alloy exhibits an electrical conductivity of 45.32%IACS(international annealed copper standard, IACS), a tensile strength of 882.67 MPa, and a yield strength of 811.33 MPa by this method. This study can provide a guidance for the composition and microstructure design of a Cu–Ni–Si alloy in the future, by controlling the morphology and distribution of DPs.

关键词： Cu–Ni–Si alloys discontinuous precipitates nanometer-lamellar strengthening dislocation strengthening

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Polymorphic signal responses of phase-change quantum dot string upon stochastic resonance

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Nano Research 2025年第2期18卷 717-724页

作者： Qin Wan Fei Zeng Ziao Lu Junwei Yu Feng Pan Key Laboratory of Advanced Materials(MOE) School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China Center for Brain Inspired Computing Research(CBICR) Tsinghua UniversityBeijing 100084China

We successfully constructed phase-change quantum dots string(PCQDS)systems and studied their signal *** PCQDs actually is a cascaded structure consisted of several stochastic resonance(SR)two-state systems,in which inherent non-linearity,i.e.,phase-change of quantum dots(QDs),plays elementary and important roles to modulate signal *** established an SR model to simulate signal responses depending on stimulation *** know that some QDs will oscillate with input forcing frequency,while certain QDs will oscillate in their own frequency triggered by phase *** two effectscooperate togeneratepolymorphic response patterns,including action potential patterns exhibited by envelope of spike peak *** interesting and important simulation is that we replicate the memory effect in Nb-doped AINO,i.e.,a QDs dispersed *** result indicates that memory can occur in a system only constructed by volatile elementary units,implying memory existing in ***-term plasticity and spike-rate dependent plasticity can also be realized by using frequency and phase *** study provides a new scope to study signal handling and memory effect in quantum system.

关键词： quantum-dot string phase-change inherent nonlinearity signal modulation niobium oxide stochastic resonance

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3D reconstruction of a million atoms by multiple-section local-orbital tomography

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science Bulletin 2025年第1期70卷 64-69页

作者： Liangze Mao Jizhe Cui Rong Yu School of Materials Science and Engineering Tsinghua UniversityBeijing 100084China MOE Key Laboratory of Advanced Materials Tsinghua UniversityBeijing 100084China State Key Laboratory of New Ceramics and Fine Processing Tsinghua UniversityBeijing 100084China

Three-dimensional(3D)structural analysis is an important field in physical and biological *** exist two groups of electron microscopy methods that are capable of providing 3D structural information of an object,i.e.,electron tomography and depth *** tomography is capable of resolving atoms in all three dimensions,but the accuracy in atomic positions is low and the object size that can be reconstructed is *** sectioning methods give high positional accuracy in the imaging plane,but the spatial resolution in the third dimension is *** this work,electron tomography and depth sectioning are combined to form a method called multiple-section local-orbital tomography,or nLOT in *** nLOT method provides high spatial resolution and high positional accuracy in all three *** object size that can be reconstructed is extended to a million *** present method establishes a foundation for the widespread application of atomic electron tomography.

关键词： Atomic electron tomography Depth sectioning Local-orbital Atomic resolution

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Heterogeneous β-Co（OH）2/Cu2（OH）3Cl bifunctional electrocatalyst for superior concurrent conversion of glycerol and nitrite

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Journal of Energy Chemistry 2025年第5期104卷 185-193页

作者： Mingdan Wang Pengzuo Chen Huigang Wang Yanying Zhao School of Chemistry and Chemical Engineering Key Laboratory of Surface & Interface Science of Polymer Materials of Zhejiang Province Zhejiang Sci-Tech University Hangzhou Institute of Advanced Studies Zhejiang Normal University

The electrochemical biomass valorization of industrial by-products or pollutants using renewable electricity offers significant promise for carbon ***,the huge challenges still exist in the development of efficient bifunctional ***,we put forward a high-efficiency coelectrolysis system by coupling the nitrite reduction reaction （NO2RR） and the glycerol oxidation reaction（GOR） over a novel heterogeneous β-Co（OH）2/Cu2（OH）3Cl *** β-Co（OH）2/Cu2（OH）3Cl shows excellent bifunctional performance with high Faradaic efficiencies of formate （90.1%） and NH3（91.9%）at cell voltage of 1.5 V,high yield rate of formate (89.6 mg h-1cm-2) and NH3(36.07 mg h-1cm-2) at cell voltage of 1.9 V,and superior stability in an anion exchange membrane *** in-situ Raman result confirms the unique Co/Cu-based bimetallic synergistic sites of β-Co（OH）2/Cu2（OH）3Cl towards superior GOR performance,while the operando Fourier transform infrared spectroscopy demonstrates the improved protonation kinetics of key intermediates and optimized water dissociation ability of β-Co（OH）2/Cu2（OH）3Cl for high NO2RR *** work illuminates alternative avenues to exploit the innovative and energy-saving technology for the co-production of high-added chemicals.

关键词： Bifunctional performance Glycerol oxidation reaction Heterogeneous catalyst Nitrite reduction reaction β-Co(OH)2/Cu2(OH)3Cl

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Probing the Néel Order in Altermagnetic RuO_(2) Films via X-Ray Magnetic Linear Dichroism

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Chinese Physics Letters 2025年第2期42卷 78-87页

作者： Yi-Chi Zhang Hua Bai Dong-Hui Zhang Chong Chen Lei Han Shi-Xuan Liang Rui-Yue Chu Jian-Kun Dai Maciek Sawicki Feng Pan Cheng Song Key Laboratory of Advanced Materials(MOE) School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China Key Laboratory of Materials Modification by Laser Ion and Electron Beams(MOE)Dalian University of TechnologyDalian 116024China Institute of Physics Polish Academy of SciencesAleja Lotnikow 32/46PL-02668 WarsawPoland

The emerging altermagnetic RuO_(2)with both compensated magnetic moments and broken time-reversal symmetry possesses nontrivial magneto-electronic responses and nonrelativistic spin currents that are closely related to the magnetic easy *** M_(3)-edge X-ray magnetic linear dichroism(XMLD)measurements were performed to probe the Néel order in RuO_(2).For epitaxial RuO_(2) films,characteristic XMLD signals were observed for either RuO_(2)(100)or RuO_(2)(110)at normal incidence or RuO_(2)(001)at oblique *** signals disappeared when the test temperature exceeded the Néel *** non-epitaxial RuO_(2) films,the flat lines in the XMLD patterns of RuO_(2)(100)and RuO_(2)(110)demonstrate that there is no in-plane uniaxial alignment of the Néel order in these samples because of the counterbalanced Néel order of the twin crystals,as evidenced by X-ray diffraction phi-scan *** experimental results unambiguously demonstrate antiferromagnetism in RuO_(2) films and reveal the spatial relation of the Néel order parallel to the RuO_(2)[001]crystalline *** findings deepen the understanding of RuO_(2) and other attractive altermagnetic materials used in the field of spintronics.

关键词： temperature magnetic nontrivial

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Evidence of microstructural evolution linked to non-monotonic distribution of micromechanical properties induced by shot peening

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材料科学技术（英文版） 2025年第4期207卷 238-245页

作者： Guoxin Lu Qiang Wang Bonnie Attard Huhu Su Shijian Zheng Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials Ministry of EducationSchool of Materials Science and EngineeringShandong UniversityJinan250061China Aviation Key Laboratory of Science and Technology on Advanced Corrosion and Protection for Aviation Material AECC Beijing Institute of Aeronautical MaterialsBeijing100095China Department of Metallurgy and Materials Engineering University of MaltaMSD2080Malta Tianjin Key Laboratory of Materials Laminating Fabrication and Interface Control Technology School of Materials Science and EngineeringHebei University of TechnologyTianjin300130China

The residual stress field induced by surface strengthening processes such as mechanical shot peening and other forms of plastic deformation does not generally exhibit a simple"monotonic"distribution *** researchers have analyzed this fact from a mechanical perspective based on Hertz ***,the micro/nano-scale microstructural changes corresponding to the distribution of residual stress fields still appear to be *** this study,we focused on a widely used material in aviation manufacturing,namely nickel-based superalloy GH4169,as our experimental *** subjected GH4169 alloy to me-chanical strengthening treatment using a shot peening intensity of 0.25 mmA,followed by quantitative testing of micromechanical performance indicators such as microhardness and residual *** thor-oughly investigate the relationship between micromechanical properties and microstructure changes,we utilized transmission electron microscopy(TEM)to observe and analyze shot-peened materials at differ-ent *** findings revealed that the most severe microstructural distortion induced by mechanical shot peening in GH4169 alloy was likely to occur within a depth range of 25 to 75 *** observation aligns with the actual phenomenon that the maximum microhardness and maximum residual compres-sive stress did not manifest on the outermost surface of the *** presenting a detailed analysis of deformation defects such as dislocations,stacking faults,and twinning in different depths of mechan-ically strengthened layers,our study contributes to a deeper understanding and practical application of post-processing technologies based on plastic deformation.

关键词： Mechanical shot peening Surface strengthening Residual stress Microstructure

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