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Inverse Hall-Petch effect in nanocrystalline ice predicted by machine-learned coarse-grained molecular simulations

Journal of Micromechanics and Molecular physics 2023年第1期8卷 1-10页

作者： Chen, Guang Tao, Lei Kröger, Martin Li, Ying Department of Mechanical Engineering University of Connecticut Storrs 06269 CT United States Department of Materials Polymer Physics Eth Zürich Zürich CH-8093 Switzerland Department of Mechanical Engineering Institute of Materials Science University of Connecticut Storrs 06269 CT United States Polymer Program Institute of Materials Science University of Connecticut Storrs 06269 CT United States

We study the grain-size effect on mechanical behaviors of polycrystalline ice at nanoscale through large-scale molecular dynamics simulations, enabled by an accurate and efficient machine-learned coarse-grained water model [H. Chan, M. J. Cherukara, B. Narayanan, T. D. Loeffler, C. Benmore, S. K. Gray and S. K. Sankaranarayanan. Machine learning coarse grained models for water. Nature Communications 10(1), p. 379, 2019]. Polycrystalline ice systems with different grain sizes in the range of 5∼30 nm are systematically investigated through uniaxial tensile tests. Simulation results reveal that Young's modulus and yield strength increase as the grain size increases, leading to an inverse Hall-Petch effect in nanocrystalline ice. Such an observation is significantly different from the conventional Hall-Petch effect in polycrystalline ice observed by experiments at millimeter scale. The deformation behavior suggests that grain boundaries (GBs), rather than grain interiors, play the active role in accommodating external loading in nanocrystalline ice. Further void analysis of nanocrystalline ice during deformation reveals that nanocrack initiates and propagates along GBs and eventually leads to failure of systems with larger grain sizes (≥20nm), yielding a sudden drop in the stress-strain curve. While for systems with smaller grain sizes (≤15nm), only extensive plastic deformation is presented without significant void growth. Our simulation results demonstrate that the GB sliding is the governing mechanism for the inverse Hall-Petch effect observed in nanocrystalline ice. © 2023 World Scientific Publishing Company.

关键词： grain boundary inverse Hall-Petch effect molecular dynamics simulation Polycrystalline ice water model

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Transport and magnetic properties of Hund's metal CaRuO3 under strain modulation

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Physical Review B 2024年第4期110卷 L041403-L041403页

作者： Zhen Wang Arjyama Bordoloi Zhaoqing Ding Enling Wang Xiaofeng Wu Zeguo Lin Mingyu Yang Chenxu Liu Jinglin Zhou Meng Meng Fang Yang Qinghua Zhang Xiaoran Liu Sobhit Singh Huan-hua Wang Jiandong Guo Beijing National Laboratory for Condensed Matter Physics and School of Nuclear Science and Technology Department of Mechanical Engineering School of Physical Sciences Materials Science Program

We synthesized CaRuO3 (001) thin films on a set of substrates and investigated their electronic and magnetic properties via combining magnetotransport measurements with first-principles density-functional theory calculations. The experimental results indicate that a moderate strain can introduce the Kondo effect in the system, leading to a significant modulation of the non-Fermi liquid behavior. Moreover, when the strain reaches a certain threshold, the system undergoes a metal-semiconductor transition, accompanied by a transition from a nonmagnetic state to a plausible G-type antiferromagnetic state. We attribute the observed phenomena in CaRuO3 to strain-induced disruption of the delicate balance between the itinerant and the local Ru 4d electrons. These findings shed light on the intriguing magnetic and non-Fermi liquid behavior of CaRuO3, systematically tailored by heteroepitaxial strain.

关键词： Density of states Kondo effect Transport phenomena Ruthenates Ultrathin films Density functional calculations Physical deposition Resistivity measurements Strain engineering X-ray diffraction X-ray reflectivity

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Recycling of Magnesium Alloy Using the Gravity-Driven Multiple-Effect Thermal System (G-METS)

Recycling of Magnesium Alloy Using the Gravity-Driven Multip...

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Magnesium Technology Symposium held at the TMS Annual Meeting and Exhibition, 2024

作者： Mc Arthur Sehar, Daniel Telgerafchi, Armaghan Ehsani Iurkovskyi, Artem Opoku, Emmanuel Powell, Adam Materials Science and Engineering Program Department of Mechanical Engineering Worcester Polytechnic Institute WorcesterMA United States Department of Mechanical Engineering Worcester Polytechnic Institute WorcesterMA United States

ISBN: (纸本)9783031502392

MagnesiumMagnesium metal has been significantly used in commercial applications from automobiles to aluminum alloys to defense weaponry. The surge in structural usage of magnesium over the past years has been due to high strength and excellent stiffness-to-weight ratio. RecyclingRecycling magnesium scrap is a crucial aspect of the sustainability of the economy and environmental welfare. G-METS is an advanced distillationDistillation system used in the conversion of low-grade magnesium scrap into high-purityHigh-purity magnesium metal. This multiple-effect system uses the weight of magnesiumMagnesium as a compressor, to build pressure differences between each effect of the condenser-evaporator, modifying boiling points, and enabling transfer of vaporization enthalpy. This system is exceptionally efficient compared to the energy-intensive conventional distillationDistillation technique. This study compares experiments and models of one- and two-effect distillers. © The Minerals, Metals & materials Society 2024.

关键词： Magnesium alloys

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Strong spin frustration and magnetism in kagoméantiferromagnets LnCu_(3)(OH)_(6)Br_(3)(Ln=Nd,Sm,and Eu)

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Chinese physics B 2023年第4期32卷 103-108页

作者：钟金群余振伟岳小宇王义炎梁慧孙燕吴丹丹丁宗玲孙进孙学峰李秋菊 School of Materials Science and Engineering Anhui UniversityHefei 230601China Institute of Physical Science and Information Technology Anhui UniversityHefei 230601China Department of Physics and Key Laboratory of Strongly-Coupled Quantum Matter Physics(CAS)University of Science and Technology of ChinaHefei 230026China School of Physics and Optoelectronic engineering Anhui UniversityHefei 230601China School of Optical and Electronic Information Suzhou City UniversitySuzhou 215104China

To study the effects of lanthanide ions on the geometrically frustrated antiferromagnets and their magnetic properties,we grew high-quality single crystals of LnCu_(3)(OH)_(6)Br_(3)(Ln=Nd,Sm,and Eu)by hydrothermal method and studied their crystal structures and magnetic *** refinements of the crystal structure referred to the powder x-ray diffraction data show that LnCu_(3)(OH)_(6)Br_(3)adopt a Kapellasite-type layer structure,which is isostructural to their chlorine *** susceptibilities demonstrate that LnCu_(3)(OH)_(6)Br_(3)have strong antiferromagnetic coupling and a pronounced magnetic frustration *** measurements indicate canted antiferromagnetic ordering of Cu^(2+)ions around 16 K within the kagoméplane and weak ferromagnetic ***,shoulder-like anomalies in specific heat around 16 K could be a signature of emergent of magnetic *** low-temperature negative magnetization and specific heat of LnCu_(3)(OH)_(6)Br_(3)(Ln=Nd,Sm,and Eu)indicate that Ln^(3+)ions induce more exotic magnetic ground state properties.

关键词： kagomélattice antiferromagnet single crystal spin frustration

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Reuse of sodium–doped iridium oxide nanoparticles as a bio–stimulating electrode by a chemical and electrochemical recovery process

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Ceramics International 2024年第4期50卷 6220-6228页

作者： Tso, Kuang-Chih Chen, Chieh-Hsuan Chen, Po-Chun Li, Shao-Sian Chen, Jeng-Lung Ohta, Jun Wu, Pu-Wei Division of Materials Science Graduate School of Science and Technology Nara Institute of Science and Technology Nara630-0192 Japan Graduate Degree Program of Science and Technology of Accelerator Light Source National Yang Ming Chiao Tung University Hsinchu300 Taiwan Department of Materials Science and Engineering National Yang Ming Chiao Tung University Hsinchu300 Taiwan Institute of Materials Science and Engineering National Taipei University of Technology Taipei106 Taiwan National Synchrotron Radiation Research Center Hsinchu300 Taiwan

A sequential chlorination and electrochemical reduction process is demonstrated to convert Na–doped iridium oxide nanoparticles into useful IrIIICl63−(aq) serving as the precursor for the fabrication of bio–stimulating electrode. The Na–doped iridium oxide nanoparticles are treated in 35 wt% hydrochloric acid at 70 °C for 18 h to form IrIVCl62−(aq) with pH of 0.3, so the latter could be readily reduced to IrIIICl63−(aq) at a potentiostatic mode of 0.6 V (vs. SCE). The oxidation state and the nature of complexing ligands for the regenerated IrIIICl63− and IrIVCl62−, as well as commercially available IrIIICl63− are validated by X–ray Absorption Spectroscopy. UV–Vis profiles of regenerated IrIVCl62−(aq) are recorded and the absorbance at 487 nm signal is benchmarked against that of standard IrIVCl62−(aq) to obtain the effective regeneration ratio of 68.6%. X–ray diffraction patterns of Na–doped iridium oxide nanoparticles before and after the annealing treatment indicate the amorphous structure facilitates the chlorination step. The regenerated IrIIICl63− is reused to synthesize Na–doped iridium oxide thin film serving as a bio–stimulating electrode for implantable bio–electronics. The regenerated Na–doped iridium oxide thin film reveals a charge-storage capacity of 0.32 mC/cm2-nm and impressive stability that are comparable to those of fresh Na–doped iridium oxide thin film derived from commercially available IrIIICl63−. © 2023 Elsevier Ltd and Techna Group S.r.l.

关键词： Transition metal oxides

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Unveiling the nanoscale architectures and dynamics of protein assembly with in situ atomic force microscopy

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Aggregate 2024年第5期5卷 181-199页

作者： Zhaoyi Zhai Sakshi Yadav Schmid Zhixing Lin Shuai Zhang Fang Jiao Laboratory of Soft Matter Physics Institute of PhysicsChinese Academy of SciencesBeijingChina Physical Sciences Division Paciﬁc Northwest National LaboratoryRichlandWashingtonUSA Department of Materials Science and Engineering University of WashingtonSeattleWashingtonUSA

Proteins play a vital role in different biological processes by forming complexes through precise folding with exclusive inter-and intra-molecular *** the structural and regulatory mechanisms underlying protein complex formation provides insights into biophysical ***,the principle of protein assembly gives guidelines for new biomimetic materials with potential appli-cations in medicine,energy,and *** force microscopy(AFM)is a powerful tool for investigating protein assembly and interactions across spatial scales(single molecules to cells)and temporal scales(milliseconds to days).It has signiﬁcantly contributed to understanding nanoscale architectures,inter-and intra-molecular interactions,and regulatory elements that determine protein structures,assemblies,and *** review describes recent advancements in elucidating protein assemblies with in situ *** discuss the structures,diffusions,interac-tions,and assembly dynamics of proteins captured by conventional and high-speed AFM in near-native environments and recent AFM developments in the multimodal high-resolution imaging,bimodal imaging,live cell imaging,and machine-learning-enhanced data *** approaches show the signiﬁcance of broadening the horizons of AFM and enable unprecedented explorations of protein assembly for biomaterial design and biomedical research.

关键词： atomic force microscopy biomimetic material high-speed AFM in situ protein assembly dynamics protein structure characterization

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Remarkable synergistic effect in cobalt-iron nitride/alloy nanosheets for robust electrochemical water splitting

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Journal of Energy Chemistry 2022年第2期31卷 405-414页

作者： Mingpeng Chen Di Liu Baoye Zi Yuyun Chen Dong Liu Xinyu Du Feifei Li Pengfei Zhou Ye Ke Jielei Li Kin Ho Lo Chi Tat Kwok Weng Fai Ip Shi Chen Shuangpeng Wang Qingju Liu Hui Pan Institute of Applied Physics and Materials Engineering University of MacaoMacaoChina Yunnan Key Laboratory for Micro/Nano Materials&Technology National Center for International Research on Photoelectric and Energy MaterialsSchool of Materials and EnergyYunnan UniversityKunming 650091YunnanChina Department of Electromechanical Engineering Faculty of Science and TechnologyUniversity of MacaoMacaoChina Department of Physics and Chemistry Faculty of Science and TechnologyUniversity of MacaoMacaoChina

Design and synthesis of noble-metal-free bifunctional catalysts for efficient and robust electrochemical water splitting are of significant importance in developing clean and renewable energy sources for sustainable energy ***,a simple three-step strategy is reported to construct cobalt-iron nitride/alloy nanosheets on nickel foam(CoFe-NA/NF)as a bifunctional catalyst for both hydrogen evolution reaction(HER)and oxygen evolution reaction(OER).The electrocatalyst with optimized composition(CoFe-NA2/NF)can achieve ultralow overpotentials of 73 mV and 250 mV for HER and OER,respectively,at a current density of 10 mA cm^(-2) in 1 M ***,the electrolyzer based on this electrocatalyst is able to boost the overall water splitting with a cell voltage of 1.564 V to deliver 10 mA cm^(-2) for at least 50 h without obvious performance ***,our experiment and theoretical calculation demonstrate that the combination of cobalt-iron nitride and alloy can have low hydrogen adsorption energy and facilitate water dissociation during *** addition,the surface reconstruction introduces metal oxyhydroxides to optimize the OER *** work may pave a new pathway to design bifunctional catalysts for overall water splitting.

关键词： Bifunctional electrocatalyst Metal nitride/alloy nanocomposite Overall water splitting High performance

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In vitro evaluation of degradation,cytocompatibility and antibacterial property of polycaprolactone/hydroxyapatite composite coating on bioresorbable magnesium alloy

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Journal of Magnesium and Alloys 2022年第8期10卷 2252-2265页

作者： Zhang Chunyan Cheng Lan Lin Jiajia Sun Dongwei Zhang Jun Liu Huinan School of Materials Science&Engineering Chongqing University of TechnologyNo.69 Hongguang AvenueChongqing 400054China Department of Bioengineering and the Materials Science and Engineering ProgramUniversity of CaliforniaRiverside900 University AvenueMSE 205RiversideCA 92521USA

Polycaprolactone/hydroxyapatite(PCL/HA)composite coating was fabricated by a combination of hydrothermal and dipping methods to delay the degradation of Mg alloy AZ31 as bioresorbable *** PCL/HA coating was composed of nano rod-shape HA crystals and PCL filled in the space of HA *** with the single HA coating,the binding strength between the PCL/HA composite coating and Mg alloy was obviously improved and the PCL/HA coating still adhered to the surface of AZ31 substrate even after 38 days of *** electrochemical corrosion rate of HA coated sample was reduced by ten times after being filled by *** electrochemical impedance spectroscopy(EIS)and immersion test results showed that the PCL/HA composite coating could provide a more effective barrier for Mg substrate than the HA coating *** cytocompatibility and the antibacterial property of HA coating and PCL/HA coating were evaluated by culturing with bone marrow-derived mesenchymal stem cells(BMSCs)and methicillin-resistant staphylococcus aureus(MRSA)for 24 h under direct culture conditions,*** PCL/HA composite coating showed better BMSC cell compatibility,more suitable for BMSC adhesion than HA coating alone and showed a potential application prospect as a biological ***,from the perspective of clinical applications,the antibacterial property of PCL/HA composite coating needs to be further improved.

关键词： Mg alloy PCL/HA coating Corrosion resistance Cytocompatibility Antibacterial property

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Development of a novel energy efficient integrated system for concurrent waste water treatment, hydrogen production and carbon capture- A sustainable approach

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International Journal of Hydrogen Energy 2025年 137卷 1223-1234页

作者： Khan, Osama Khan, Mohd Zaheen Habib, Irfan Parvez, Mohd Alhodaib, Aiyeshah Yahya, Zeinebou Tripathi, Manoj Department of Mechanical Engineering Jamia Millia Islamia New Delhi110025 India Department of Mechanical Engineering Dr. A.P.J. Abdul Kalam Institute of Technology Uttarakhand Tanakpur262309 India Department of Applied Sciences and Humanities Jamia Millia Islamia New Delhi110025 India Department of Mechanical Engineering Al-Falah University Haryana Faridabad121004 India Department of Physics College of Science Qassim University Al-Qassim Buraidah51452 Saudi Arabia Department of Physics and Materials Science and Engineering Jaypee Institute of Information Technology Noida201309 India

Microbial Electrochemical Cells (MECs) technology offer a promising, integrated solution for wastewater treatment and hydrogen production. The present research aims to optimize the operation of a hybrid system for achieving high-efficiency wastewater treatment, carbon capture, and hydrogen production. Multi-criteria decision methods are used to identify optimal conditions for maximum performance. Wastewater Flow Rate (WFR), Energy Consumption (EC), Nanocomposites Concentration (NC), and Temperature (T) are chosen as input parameters. Utilizing the Entropy-TOPSIS (Technique for Order of Preference by Similarity to Ideal Solution) method, the optimal outputs were determined for specific input settings. The proposed system exhibited optimal input settings at 1100 m³/day (WFR), 95 kW (EC), 34 mg/L (NC), and 36 °C (T). NC emerged as the most influential parameter, holding a significance weightage of 32%, followed closely by temperature. Under these optimized conditions, the system demonstrated exceptional performance, achieving a Wastewater Treatment Efficiency of 98.1%, Carbon Capture Efficiency of 97%, and a Hydrogen production flow rate of 17.76 m³/hr. This research lays a foundation for sustainable and versatile wastewater management practices, emphasizing the potential of MEC systems in contributing to cleaner and resource-efficient industrial ecosystems. © 2024 Hydrogen Energy Publications LLC

关键词： Carbon capture and utilization

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CsPbBr_(3)-DMSO merged perovskite micro-bricks for efficient X-ray detection

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Nano Research 2023年第7期16卷 9983-9989页

作者： Tongyu Shi Wenjun Liu Jiongtao Zhu Xiongsheng Fan Zhengyu Zhang Xingchen He Rui He Jiahong Wang Kezhen Chen Yongshuai Ge Xiangming Sun Yanliang Liu Paul K.Chu Xue-Feng Yu Shenzhen Institute of Advanced Technology Chinese Academy of SciencesShenzhen 518055China University of Chinese Academy of Sciences Beijing 100049China Nano Science and Technology Institute University of Science and Technology of ChinaSuzhou 215123China Key Laboratory of Quark and Lepton Physics(MOE) Central China Normal UniversityWuhan 430079China Department of Physics Department of Materials Science and Engineeringand Department of Biomedical EngineeringCity University of Hong KongHong Kong 999077China

Inorganic perovskite wafers with good stability and adjustable sizes are promising in X-ray detection but the high synthetic temperature is a ***,dimethyl sulfoxide(DMSO)is used to prepare the CsPbBr_(3)micro-bricks powder at room *** CsPbBr_(3)powder has a cubic shape with few crystal defects,small charge trap density,and high crystallinity.A trace amount of DMSO attaches to the surface of the CsPbBr_(3)micro-bricks via Pb-O bonding,forming the CsPbBr_(3)-DMSO *** hot isostatic processing,the released DMSO vapor merges the CsPbBr_(3)micro-bricks,producing a compact and dense CsPbBr_(3)wafer with minimized grain boundaries and excellent charge transport *** CsPbBr_(3)wafer shows a large mobility-lifetime(μτ)product of 5.16×10^(-4)cm^(2)·V^(-1),high sensitivity of 14,430μC·Gyair^(-1)·cm^(-2),low detection limit of 564 nGyair·s^(-1),as well as robust stability in X-ray *** results reveal a novel strategy with immense practical potential pertaining to high-contrast X-ray detection.

关键词： CsPbBr_(3)-DMSO inorganic perovskites wafer grain growth crystal defect X-ray detector

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