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Effects of Fe solid solute on grain boundaries of bi-crystal Cu: A molecular dynamics simulation

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Nano materials Science 2024年第1期6卷 86-95页

作者： Shuohan Yang Hongwei Bao Huizhong Bai Yan Li Haodong Xu Fei Ma state key laboratory for {3. behavior of materials Xi’an Jiaotong UniversityXi’an710049ShaanxiChina

Grain boundaries(GBs)play a crucial role on the structural stability and mechanical properties of Cu and its *** this work,molecular dynamics(MD)simulations are employed to study the effects of Fe solutes on the formation energy,excess volume,dislocations and melting behaviors of GBs in CuFe *** is illustrated that Fe solute affects the structural stability of Cu GBs substantially,the formation energy of GBs is reduced,but the thickness and melting point of GBs are increased,that is,the structural stability of Cu GBs is significantly improved owing to the Fe solutes.A strong scaling law exists between the formation energy,excess volume,thickness and melting point of ***,Fe solid solute plays an important role in the characteristics of GBs in bi-crystal Cu.

关键词： CuFe alloy Grain boundary Structural stability MD simulations

Fine-tuning growth in gold nanostructures from achiral 2D to chiral 3. geometries

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Nano Research 2024年第7期17卷 6654-6660页

作者： Lili Tan Zhi Chen Chengyu Xiao Zhiyong Geng Yinran Jin Chaoyang Wei Fei Teng Wenlong Fu Peng-peng Wang state key laboratory for {3. behavior of materials Shaanxi International Research Center for Soft MatterSchool of Materials Science and EngineeringXi’an Jiaotong UniversityXi’an 710049China

Enriching the library of chiral plasmonic structures is of significant importance in advancing their applicability across diverse domains such as biosensing,nanophotonics,and ***,employing triangle nanoplates as growth seeds,we synthesized a novel class of chiral-shaped plasmonic nanostructures through a wet chemical strategy with dipeptide as chiral inducers,including chiral tri-blade boomerangs,concave rhombic dodecahedrons,and *** structural diversity in chiral plasmonic nanostructures was elucidated through their continuous morphological evolution from two-dimensional to threedimensional *** fine-tuning of chiroptical properties was achieved by precisely manipulating crucial synthetic parameters such as the amount of chiral molecules,seeds,and gold precursor that significantly influenced chiral structure *** findings provide a promising avenue for enriching chiral materials with highly sophisticated structures,facilitating a fundamental understanding of the relationship between structural nuances and chiroptical properties.

关键词： plasmonic nanostructures geometric chirality circular dichroism fine-tuning

Discontinuous phase diagram of amorphous carbons

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National Science Review 2024年第4期11卷 164-171页

作者： YinBo Zhu ZhouYu Fang ZhongTing Zhang HengAn Wu CAS key laboratory of mechanical {3. and Design of materials Department of Modern MechanicsUniversity of Science and Technology of China state key laboratory of Nonlinear Mechanics Institute of Mechanics Chinese Academy of Sciences

The short-range order and medium-range order of amorphous carbons demonstrated in experiments allow us to rethink whether there exist intrinsic properties hidden by atomic disordering. Here we presented six representative phases of amorphous carbons（0.1–3.4 g/cm3., namely, disordered graphene network（DGN）, high-density amorphous carbon（HDAC）, amorphous diaphite（a-DG）, amorphous diamond（a-D）, paracrystalline diamond（p-D）, and nano-polycrystalline diamond（NPD）, respectively, classified by their topological features and microstructural characterizations that are comparable with experiments. To achieve a comprehensive physical landscape for amorphous carbons, a phase diagram was plotted in the sp3.sp2versus density plane, in which the counterintuitive discontinuity originates from the inherent difference in topological microstructures, further guiding us to discover a variety of phase transitions among different amorphous carbons. Intriguingly, the power law, log（sp3.sp2） ∝ ρn, hints at intrinsic topology and hidden order in amorphous carbons, providing an insightful perspective to reacquaint atomic disorder in non-crystalline carbons.

关键词： amorphous carbons disordered carbons phase diagram microstructural topology phase transition

Designing ultrastrong and thermally stable FeCrAl alloys with the fine-grained structure

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Journal of materials Science & Technology 2024年第4期171卷 198-208页

作者： Shuaiyang Liu Jinyu Zhang Hui Wang Gang Liu Xiangdong Ding Jun Sun state key laboratory for {3. behavior of materials Xi’an Jiaotong UniversityXi’an 710049China Science and Technology on Reactor Fuel and materials laboratory Nuclear Power Institute of ChinaChengdu 610041China

Designing microstructurally stable FeCrAl alloys with excellent strength-ductility synergy is highly desir-able for their engineering ***,due to the preference nucleation of precipitates at grain boundaries(GBs),the improved precipitation strengthening of these alloys is usually accompanied by in-tergranular ***,we propose a novel thermomechanical processing route coupled with the Si alloying strategy via precipitation of coherent deformable Laves precipitates inside equiaxed fine-grains to achieve FeCrAl alloys with ultrahigh yield strength over∼992 MPa,excellent uniform elongation of∼7.6%at room temperature,and superior thermal stability at temperature∼1200℃.The Si alloying not only decreases the stacking fault energy of Laves precipitates favorable for their stacking-fault-mediated deformation but also hinders grain coarsening at 1200℃due to the Si-enrichment favorable for GB pin-ning *** results prove the possibility of achieving the collaborative enhancement of mutually exclusive properties in alloys,such as strength-ductility-thermal stability via nanoprecipitation engineer-ing,and offer a promising route to prepare dispersion-strengthened materials.

关键词： FeCrAl alloys Si alloying mechanical properties Thermal stability Laves phase

Fabrication and integration of photonic devices for phase-change memory and neuromorphic computing

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International Journal of Extreme Manufacturing 2024年第2期6卷 2-27页

作者： Wen Zhou Xueyang Shen Xiaolong Yang Jiangjing Wang Wei Zhang Center for Alloy Innovation and Design(CAID) State Key Laboratory for Mechanical Behavior of MaterialsXi’an Jiaotong UniversityXi’an 710049People’s Republic of China

In the past decade,there has been tremendous progress in integrating chalcogenide phase-change materials(PCMs)on the silicon photonic platform for non-volatile memory to neuromorphic in-memory computing *** particular,these non von Neumann computational elements and systems benefit from mass manufacturing of silicon photonic integrated circuits(PICs)on 8-inch wafers using a 13. nm complementary metal-oxide semiconductor *** manufacturing based on deep-ultraviolet lithography and electron-beam lithography enables rapid prototyping of PICs,which can be integrated with high-quality PCMs based on the wafer-scale sputtering technique as a back-end-of-line *** this article,we present an overview of recent advances in waveguide integrated PCM memory cells,functional devices,and neuromorphic systems,with an emphasis on fabrication and integration processes to attain state-of-the-art device *** a short overview of PCM based photonic devices,we discuss the materials properties of the functional layer as well as the progress on the light guiding layer,namely,the silicon and germanium waveguide ***,we discuss the cleanroom fabrication flow of waveguide devices integrated with thin films and nanowires,silicon waveguides and plasmonic microheaters for the electrothermal switching of PCMs and mixed-mode ***,the fabrication of photonic and photonic–electronic neuromorphic computing systems is *** systems consist of arrays of PCM memory elements for associative learning,matrix-vector multiplication,and pattern *** large-scale integration,the neuromorphic photonic computing paradigm holds the promise to outperform digital electronic accelerators by taking the advantages of ultra-high bandwidth,high speed,and energy-efficient operation in running machine learning algorithms.

关键词： nanofabrication silicon photonics phase-change materials non-volatile photonic memory neuromorphic photonic computing

Regulation of Lithium-Ion Flux by Nanotopology Lithiophilic Boron-Oxygen Dipole in Solid Polymer Electrolytes for Lithium-Metal Batteries

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Energy & Environmental materials 2024年第4期7卷 74-82页

作者： Manying Cui Hongyang Zhao Yanyang Qin Shishi Zhang Ruxin Zhao Miao Zhang Wei Yu Guoxin Gao Xiaofei Hu Yaqiong Su Kai Xi Shujiang Ding School of Chemistry Engineering Research Center of Energy Storage Materials and Devices Ministry of Education State Key Laboratory for Mechanical Behavior of Materials Xi'an Jiaotong University Department of materials and Environmental Chemistry Stockholm University

Inhomogeneous lithium-ion （Li+） deposition is one of the most crucial problems,which severely deteriorates the performance of solid'state lithium metal batteries （LMBs）.Herein,we discovered that covalent organic framework （COF-1） with periodically arranged boron-oxygen dipole lithiophilic sites could directionally guide Li+even deposition in asymmetric solid polymer electrolytes.

关键词： covalent organic framework ion transport regulation lithium metal battery solid polymer electrolyte

“Capture-activation-recapture” mechanism-guided design of double-atom catalysts for electrocatalytic nitrogen reduction

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Journal of Energy Chemistry 2024年第9期96卷 437-447页

作者： Cheng He Shiqi Yan Wenxue Zhang state key laboratory for {3. behavior of materials School of Materials Science and EngineeringXi’an Jiaotong UniversityXi’an 710049ShaanxiChina School of materials Science and Engineering Chang’an UniversityXi’an 710064ShaanxiChina

Compared with the traditional industrial nitrogen fixation, electrocatalytic methods, especially those utilizing double-atom catalysts containing nonmetals, can give good consideration to the economy and environmental protection. However, the existing “acceptance-donation” mechanism is only applicable to bimetallic catalysts and nonmetallic double-atom catalysts containing boron atoms. Herein, a novel “capture-activation-recapture” mechanism for metal-nonmetal double-atom catalyst is proposed to solve the problem by adjusting the coordination environments of nonmetallic atoms and utilizing the activation effect of metal atoms on nitrogen. Based on this mechanism, the nitrogen reduction reaction (NRR) activity of 48 structures is calculated by density functional theory calculation, and four candidates are selected as outstanding electrocatalytic nitrogen reduction catalysts: Si-Fe@NG (U_(L) = –0.14 V), Si-Co@NG (U_(L)= –0.15 V), Si-Mo@BP1 (U_(L) = 0 V), and Si-Re@BP1 (U_(L) = –0.02 V). The analyses of electronic properties further confirm “capture-activation-recapture” mechanism and suggest that the difference in valence electron distribution between metal and Si atoms triggers the activation of N≡N bonds. In addition, a machine learning approach is utilized to generate an expression and an intrinsic descriptor that considers the coordination environment to predict the limiting potential. This study offers profound insight into the synergistic mechanism of TM and Si for NRR and guidance in the design of novel double-atom nitrogen fixation catalysts.

关键词： "Capture-activation-recapture"mechanism Double-atom catalyst Nitrogen reduction reaction Density functional theory

“Blocking and rebalance”mechanism-guided design strategies of bimetallic doped 2D a-phosphorus carbide as efficient catalysts for N_(2) electroreduction

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Journal of Energy Chemistry 2024年第10期97卷 68-78,I0003页

作者： Cheng He Jianglong Ma Shen Xi Wenxue Zhang state key laboratory for {3. behavior of materials School of Materials Science and EngineeringXi'an Jiaotong UniversityXian 710049ShanxiChina School of materials Science and Engineering Chang'an UniversityXi'an 710064ShaanxiChina

Compared to single atom catalysts(SACs),the introduction of dual atom catalysts(DACs)has a significantly positive effect on improving the efficiency in the electrocatalytic nitrogen reduction reaction(NRR)which provides an environmental alternative to the Haber-Bosch ***,the research on the mechanism and strategy of designing bimetallic combinations for better performance is still in its early ***,based on"blocking and rebalance"mechanism,45 combinations of bimetallic pair dopedα-phosphorus carbide(TM_(A)TM_(B)@PC)are investigated as efficient NRR catalysts through density functional theory and machine learning *** a multi-step screening,the combinations of TiV,TiFe,MnMo,and FeW exhibit highly efficient catalytic performance with significantly lower limiting potentials(-0.17,-0.18,-0.14,and-0.3. V,respectively).Excitingly,the limiting potential for CrMo and CrW combinations is 0 V,which are considered to be extremely suitable for the NRR *** mechanism of"blocking and rebalance"is revealed by the exploration of charge transfer for phosphorus atoms in electron blocking ***,the descriptorφis proposed with machine learning,which provides design strategies and accurate prediction for finding efficient *** work not only offers promising catalysts TM_(A)TM_(B)@PC for NRR process but also provides design strategies by presenting the descriptorφ.

关键词： DACs Nitrogen reduction reaction 2D a-phosphorus carbide Inherent attributes Machine learning

Comparison-embedded evidence-CNN model for fuzzy assessment of wear severity using multi-dimensional surface images

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Friction 2024年第6期12卷 1098-1118页

作者： Tao SHAO Shuo WANG Qinghua WANG Tonghai WU Zhifu HUANG key laboratory of Education Ministry for Modern Design and Rotor-Bearing System Xi’an Jiaotong UniversityXi’an 710049China state key laboratory for {3. behavior of materials Xi’an Jiaotong UniversityXi’an 710049China

Wear topography is a significant indicator of tribological behavior for the inspection of machine health *** intelligent in-suit wear assessment method for random topography is here ***-dimension(3.)topography is employed to address the uncertainties in wear ***,3. topography reconstruction from a worn surface is accomplished with photometric stereo vision(PSV).Then,the wear features are identified by a contrastive learning-based extraction network(WSFE-Net)including the relative and temporal prior knowledge of wear ***,the typical wear degrees including mild,moderate,and severe are evaluated by a wear severity assessment network(WSA-Net)for the probability and its associated uncertainty based on subjective *** integrating the evidence information from 2D and 3.-damage surfaces with Dempster–Shafer(D–S)evidence,the uncertainty of severity assessment results is further *** proposed model could constrain the uncertainty below 0.066 in the wear degree evaluation of a continuous wear experiment,which reflects the high credibility of the evaluation result.

关键词： wear severity assessment contrastive learning subjective logic Dempster-Shafer(D-S)evidence theory