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High-throughput screening and evaluation of double-linker metal–organic frameworks for CO_(2)/H_(2)adsorption and separation

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Chinese Physics B 2025年第2期34卷 408-417页

作者： Ji-Long Huang Xiu-Ying Liu Hao Chen Xiao-dong Li Jing-Xin Yu School of Physics Henan University of TechnologyZhengzhou 450001China R&D Center for Advanced Energy Materials Henan University of TechnologyZhengzhou 450001China

The capture of CO_(2)from CO_(2)/H_(2)gas mixtures in syngas is a crucial issue for hydrogen production from steam methane reforming in industry,as the presence of CO_(2)directly affects the purity of H_(2).A combination of a high-throughput screening method and grand canonical Monte Carlo simulation was utilized to evaluate and screen 1725 metal–organic frameworks(MOFs)in detail as a means of determining their adsorption performance for CO_(2)/H_(2)gas *** adsorption and separation performance of double-linker MOFs was comprehensively evaluated using eight evaluation indicators,namely,the largest cavity diameter,accessible surface area,pore occupied accessible volume,porosity,adsorption selectivity,working capacity,adsorbent performance score and percent *** optimal performance frameworks were screened to further study their single-component adsorption and binary competitive adsorption of CO_(2)/H_(2)*** CO_(2)adsorption selectivity at different CO_(2)/H_(2)feed ratios was also evaluated,which indicated their excellent adsorption and separation *** microscopic adsorption mechanisms for CO_(2)and H_(2)at the molecular level were investigated by analyzing the radial distribution function and density *** study may provide directional guidance and reference for subsequent experiments on the adsorption and separation of CO_(2)/H_(2).

关键词： metal–organic framework adsorption separation high-throughput screening grand canonical Monte Carlo simulation

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Evaluation of VSK separation in the classification of two mineralogically different iron ore fines

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International Journal of Minerals,Metallurgy and materials 2023年第2期30卷 260-270页

作者： deepak Nayak Tonmoy Kundu Nilima dash Shiva Kumar I.Angadi S.K.Chaurasiya G.E.Sreedhar T.V.S.Subrahmanyam Swagat S.rath Mineral Processing Department CSIR-Institute of Minerals and Materials TechnologyBhubaneswar 751013India R&D Centre National Mineral Development Corporation LimitedHyderabad 500028India

With gradually diminishing Fe grade in tandem with the ever-increasing demand for high-grade iron ores,iron ore industries are now focusing on the beneficiation of low-grade iron ore fines,mainly considered ***,the scarcity of water at many of the mines’sites and the new water conservation policies of the governments have necessitated research on suitable dry beneficiation *** this context,an effort has been made to evaluate the efficacy of a dry classification unit,such as the VSK separator,in upgrading the iron values of two low-grade Indian iron ore fines,named Sample 1 and Sample *** mineralogical studies,involving scanning electron microscopy and X-ray diffraction,suggest that Sample 1 is a low-grade blue dust sample(51.2wt%Fe)containing hematite and quartz as the major minerals,while Sample 2(53.3wt%Fe)shows the presence of goethite in addition to hematite and *** experiments,carried out using Box-Benkhen statistical design,indicate that blower speed,followed by feed rate,is the most influencing operating parameter in obtaining a good product in the VSK *** optimum levels of the operating factors,a fines product with~55wt%Fe at a yield of~40%can be obtained from Sample 1,while Sample 2 can be upgraded to~56wt%Fe at a yield of~85%.The results suggest that the VSK separator can be employed as an efficient intermediate unit operation in a processing circuit to upgrade the iron contents of iron ore fines.

关键词： iron ore fines dry beneficiation VSK separator Box–Behnken design

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Microstructure evolution and phase transformation of the mushy zone in a quenchedβ-solidifying TiAl alloy

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Journal of materials Science & technology 2024年第2期169卷 28-41页

作者： Fuqiang Zhang Xianfei ding Leming Xu Xin Feng Hai Nan Jianping He Yongfeng Liang Junpin Lin State Key Laboratory for Advanced Metals and Materials University of Science and Technology BeijingBeijing 100083China Cast Titanium Alloy R&D Center Beijing Institute of Aeronautical MaterialsBeijing 100095China

This study investigates the phase constitutions and transformations that occur in the mushy zone and in the adjacent phase fields of a directionally solidified Ti-44Al-8Nb-1Cr alloy via quenching *** results indicate that the mushy zone consists of unmeltedβdendrites and interdendritic liquid,whose formation can be attributed to the difference in melting point aroused by local heterogeneity in ***βdendrite is composed of numerous subgrains with various *** quenching,theβdendrite transforms into Widmanstättenαvia a precipitation reaction,owing to the decreasing cooling rate caused by heat transfer from the surrounding ***,after quenching,the interdendritic liquid is transformed intoγ*** the singleβphase field and the lower part of the mushy zone,a massive transformation ofβtoγ***,in theβ+αphase field,bothβandαphases are retained to ambient *** the heating process,the transformation ofα→βgives rise to the formation ofβvariants,which affects the orientation ofβdendrites in the mushy *** growth kinematics of theα→βtransformation was elucidated,revealing the preferential growth directions of111and112forβ***,this study presents an illustration of the formation process of the mushy zone and the microstructural evolution during the heating and quenching process.

关键词： Titanium aluminides Mushy zone Quenching Electron backscattering diffraction Phase transformation

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Unveiling the roles of initial phase constituents and phase metastability in hydrogen embrittlement of TrIP-assisted VCrCoFeNi medium-entropy alloys

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材料科学技术（英文版） 2025年第4期207卷 160-176页

作者： Sang Yoon Song dae Cheol Yang Han-Jin Kim Sang-In Lee Hyeon-Seok do Byeong-Joo Lee Alireza Zargaran Seok Su Sohn Department of Materials Science and Engineering Korea University 02841 SeoulRepublic of Korea Green Energy Materials Research Team Hyundai Motor Company Uiwang R&D Center 16082 UiwangRepublic of Korea Institue of Advanced Technology Development Hyundai Motor Group 13529 SeongnamRepublic of Korea Department of Materials Science and Engineering Pohang University of Science and Technology 37673 PohangRepublic of Korea Graduate Institute of Ferrous & Energy Materials Technology Pohang University of Science and Technology37673 PohangRepublic of Korea

Medium-entropy alloys(MEAs)that exhibit transformation-induced plasticity(TrIP)from face-centered cubic(FCC)to body-centered cubic(BCC)are considered promising for liquid hydrogen environments due to their remarkable cryogenic ***,studies on hydrogen embrittlement(HE)in BCC-TrIP MEAs have not been conducted,although the TrIP effect and consequent BCC martensite usually deteri-orate HE *** these alloys,initial as-quenched martensite alters hydrogen diffusion and trap behavior,and deformation-induced martensitic transformation(dIMT)provides preferred crack propaga-tion sites,which critically affects HE ***,this study aims to investigate the HE behav-ior of BCC-TrIP MEAs by designing four V10Cr10Co30Fe50-xNix(x=0,1,2,and 3 at％)MEAs,adjusting both the initial phase constituent and phase metastability.A decreased Ni content leads to a reduced fraction and mechanical stability of FCC,which in turn increases HE susceptibility,as determined through electro-chemical hydrogen pre-charging and slow-strain rate tests The permeation test and thermal desorption analysis reveal that the hydrogen diffusivity and content are affected by initial BCC fraction,interconnec-tivity of BCC,and refined *** these initial phase constituents differ between the alloys with FCC-and BCC-dominant initial phase,microstructural factors affecting HE are unveiled discretely among these al-loy groups by correlation of hydrogen-induced crack behavior with hydrogen diffusion and trap *** alloys with an FCC-dominant initial phase,the initial BCC fraction and dIMT initiation rate emerge as critical factors,rather than the extent of *** BCC-dominant alloys,the primary contributor is an increase in the initial BCC fraction,rather than the extent or rate of *** unraveled roles of microstructural factors provide insights into designing HE-resistant BCC-TrIP MEAs.

关键词： Medium-entropy alloys(MEAs) Transformation-induced plasticity(TrIP) Hydrogen embrittlement Hydrogen-induced crack Hydrogen diffusion and trapping

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Improvement of mechanical properties and investigation of strengthening mechanisms on the Ti_(3)AlC_(2) ceramic with nanosized WC addition

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Journal of Advanced Ceramics 2024年第6期13卷 861-876页

作者： Yi Zhong Ying Liu Qinkai Jiang Na Jin Zifeng Lin Jinwen Ye School of Materials Science&Engineering Sichuan UniversityChengdu 610065China Yibin R&D Park Yibin Industrial Technology Research InstituteSichuan UniversityYibin 644005China

Ti_(3)AlC_(2) (TAC) has great potential for use as an ablation material in aerospace applications due to its great oxidation/ablation resistance, but its high-temperature strength and thermal shock resistance still have much room for simultaneous improvement under fast temperature variation conditions. Herein, we used Ti_(3)AlC_(2) and WC powders as raw materials and successfully fabricated textured (Ti,W)_(3)AlC_(2) ceramic with small amounts of TiC and Al_(2)O_(3), and room temperature mechanical properties such as flexural strength (1146±46.9 MPa), fracture toughness (11.78±0.44 MPa·m^(1/2)), and hardness (5.81±0.11 GPa) at 5 wt% WC addition were achieved. The high-temperature strength of the ceramic was significantly improved, and better thermal shock resistance from 298 to 1173 K was simultaneously acquired together with the regulation of the elastic modulus, thermal conductivity, and thermal expansion coefficient, providing (Ti,W)_(3)AlC_(2) with more possibilities for fast-temperature variation applications. Strengthening and toughening mechanisms were proposed. Scanning transmission electron microscopy high-angle annular dark-field imaging (STEM-HAddF) showed that W randomly replaced the Ti1 and Ti2 sites of Ti_(3)AlC_(2), providing a good reference for establishing crystal models, and further density functional theory (dFT) calculations based on these models indicated a higher fracture energy of (Ti,W)_(3)AlC_(2) along different crystal planes, providing superior resistance to transgranular fracture;a lower mismatch degree of (Ti,W)_(3)AlC_(2)/Al_(2)O_(3) resulted in stronger interface bonding, resulting in greater resistance to intergranular fracture as well as more balanced stress distributions at different interfaces.

关键词： mechanical properties solid solution MAX phase transmission electron microscopy(TEM) ceramic atomic structure

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Effect of cooling scheme and coating of drills on hole quality in drilling of Inconel 718 7

Effect of cooling scheme and coating of drills on hole quali...

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7th CIrP Conference on Surface Integrity, CSI 2024

作者： Zhou, Jinming Frejd, Stefan Slipchenko, Kateryna Hrechuk, Andrii M'Saoubi, rachid Division of Production and Materials Engineering Lund University Lund Sweden Seco Tools AB R&D Material and Technology Development Fagersta Sweden

Challenges in drilling nickel-based superalloys, such as Inconel 718 (IN718), are multifaceted. High requirement of hole surface quality in drilling such alloy must deal with extreme material properties and complex process condition in drilling operation. This paper presents an experimental investigation on the effect of PVd coated solid carbide drills under different internal cooling schemes on hole quality in drilling IN 718 alloy. Three types of solid carbide drills were used in the series of drilling experiments, including PVd coated and uncoated drills, and different design in the number of internal cooling channels, two channels and four channels. The objective of the investigation is to assess the effect of coating and efficiency of internal cooling on surface quality in drilling IN718 alloy. Surface quality on drilled holes in terms of roughness, burr formation, subsurface deformation and strain hardening has also been measured and analyzed on the machined specimen. The roughness and burr size on drilled holes demonstrated little differences among the three types of testing drills. Surface roughness was severely deteriorated by the chip trapped in the hole leaving scratch and smears on the surface. Nevertheless, the scheme of internal cooling channels and PVd coating exhibited noticeable influence on quality of drilled hole surface. © 2024 The Authors. Published by Elsevier B.V.

关键词： Superalloys

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development ANd CHArACTErIZATION OF NEW BIOMEdICAL ALLOYS BASEd ON NiCrMo ANd NiCrMoTa

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UPB Scientific Bulletin, Series B: Chemistry and materials Science 2024年第4期2024卷 281-290页

作者： Baciu, Florentina Iacob, Gheorghe Niculescu, Florentina Buţu, Mihai Geambazu, Laura Manea, Ciprian-Alexandru Manta, Eugen drăguţ, dumitru-Valentin Ghiţă, Andreea-Nicoleta Matei, Alexandru-Cristian Şolea, roxana-Marina Faculty of Materials Science and Engineering National University of Science and Technology POLITEHNICA Bucharest Romania National Institute for R&D in Electrical Engineering ICPE-CA Bucharest Romania National R&D Institute for Non-Ferrous and Rare Metals—IMNR Bucharest Romania

In the present work, we proposed the development of a new type of biomedical alloy-NiCrMoTa with improved structural properties compared to the basic NiCrMo alloy. The studied alloys were obtained by melting in a vacuum melting furnace in a neutral atmosphere and were characterized chemically and microstructurally through X-ray fluorescence spectrometry (XrFS), optical microscopy, scanning electron microscopy (SEM) and energy dispersive spectroscopy (EdS). These techniques highlighted the microstructures and elemental compositions of the NiCrMo and NiCrMoTa alloys. © 2024, Politechnica University of Bucharest. All rights reserved.

关键词： Energy dispersive spectroscopy

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EBSd parameter assessment and constitutive models of crept Hr3C austenitic steel

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Journal of Iron and Steel research International 2023年第4期30卷 772-781页

作者： Jie Zhang Zheng-fei Hu Zhen Zhang Shanghai Key Laboratory for R&D and Application of Metallic Functional Materials School of Materials Science and EngineeringTongji UniversityShanghai 201804China School of Materials Science and Engineering Nanjing Institute of TechnologyNanjing 211167JiangsuChina

Creep damage and evolution of Hr3C steel at 650℃ were investigated using electron backscatter diffraction(EBSd),and EBSd-based parameter assessments were *** analyses show that the grain size is almost unchanged and no obvious texture formed after creep at different creep *** lowest proportion of low Σ coincidence site lattice grain boundaries under 150 MPa implies that the primary twin structures are preserved under the low stress level,while some twin structures evolved into general grain boundaries at the high creep *** main damage features of microcracks and cavities can be seen along the grain boundaries:the former emerged at higher stress levels,while the latter appeared at the lower stress level,and both were shown under medium *** contrast shows that the most severe creep damage is present at 170 *** implies that the creep mechanism differs distinctly under different stress levels,and the transition point is around 170 *** average misorientation is better to describe the local plastic deformation related to the strain distribution while grain reference orientation deviation describes the inhomogeneous strain *** lifetime prediction models including the isothermal method,Larson-Miller parameter method and Monkman–Grant relation were evaluated by the experimental data and literature data,and they are valid for predicting creep behavior.

关键词： Austenitic heat-resistant steel Creep damage Electron backscatter diffraction Creep constitutive model Creep lifetime prediction

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Microstructure Evolution,Tribological and Corrosion Properties of Amorphous Alloy Strengthening Stainless Steel Fabricated by Selective Laser Melting in NaCl Solution

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Acta Metallurgica Sinica(English Letters) 2024年第5期37卷 825-839页

作者： Pengwei Jiang Gang Wang Yaosha Wu Zhigang Zheng Zhaoguo Qiu Tongchun Kuang Jibo Huang dechang Zeng School of Materials Science and Engineering South China University of TechnologyGuangzhou 510640China Zhongshan R&D Center for Materials Surface and Thin Films Technology of the South China University of Technology Gent Materials Surface Technology(Guangdong)Co.Ltd.Zhongshan 528437China Zhongshan Torch Polytechnic Zhongshan 528436China Yangjiang Branch Guangdong Laboratory Materials Science and Technology Yangjiang Advanced Alloys LaboratoryYangjiang 529599China

As a type of austenitic stainless steel,316L stainless steel has excellent plasticity,corrosion resistance,and biocompatibility,making it widely used in industries,especially in the marine ***,its lower yield strength and wear resistance are the obvious disadvantages that restrict its application in more *** this work,an Fe-based amorphous alloy(Fe^(am))was selected as reinforcement to enhance the 316L stainless steel prepared by selective laser melting(SLM),and microstructure evolution,mechanical properties,tribological and corrosion performance of the SLMed samples were investigated in *** relative density values of both 316L stainless steel and Fe^(am)-reinforced samples are above 99%,which suggests that Fe^(am)-reinforced samples also have outstanding *** the as-etched micrograph,all of the SLMed samples exhibit cellular ***^(am)-reinforced samples have thicker sub-grain boundaries,and retained amorphous phase can be observed in the samples reinforced with 10 wt%and 15 wt%Fe^(am).As the addition of Fe^(am) increases,the microhardness and compression strength of the Fe^(am)-reinforced samples gradually improve and reach 449.2 HV and 2181.9 MPa,*** wear morphologies show that the 316L stainless steel and Fe^(am)-reinforced samples both experience abrasive wear and corrosion wear in a 3.5 wt%NaCl ***,as the amount of Fe^(am) added increases,the coefficient of friction and wear rate of SLMed samples gradually *** to the unreinforced sample,Fe^(am)-reinforced samples have lower corrosion current density and higher pitting potential according to the potentiodynamic polarization curves and also exhibit superior corrosion resistance in the salt spray *** work suggests that the addition of Fe-based amorphous alloy can improve the mechanical properties and wear resistance of 316L stainless steel,as well as its ability to withstand salt spray corrosion.

关键词： Selective laser melting 316L stainless steel Amorphous alloy Tribology Corrosion

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Boosting ultra-wide temperature dielectric stability of multilayer ceramic capacitor through tailoring the combination types of polar nanoregions

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Journal of Materiomics 2024年第4期10卷 751-761页

作者： Jiacheng Liu Kaibiao Xi Beibei Song Huarong Cheng Xiaole Yu Mupeng Zheng Mankang Zhu Yudong Hou College of Materias Science and Engineering Key Laborutory of Advanced Functional Materials Education Ministry of China Beijing University of TechnologyBeijing100124China Materials R&D Department Beijing Yuanliu Hongyuan Eletronic Technology CompanyLtdBeijing102600China

With the rapid development of space exploration and new energy vehicles,it is urgent to build ultra-wide temperature multilayer ceramic capacitors(UWT MLCCs)to match electronic circuits that can withstand harsh environmental *** ferroelectrics with diffuse phase transition feature are potential dielectrics for the construction of UWT ***,how to ensure high dielectric constant together with low dielectric loss in the wide temperature region is still a big ***,the above difficulties are addressed by tailoring the combination types of polar nanoregions(PNrs)in the(1-x)(0.8Na_(0.5)Bi_(0.5)TiO_(3)-0.2K_(0.5)Bi_(0.5)TiO_(3))-xNaTaO3(NBT-KBT-xNT)*** with PNrS types of P4bm+r3c and P4bm+Pbnm,the combination type of P4bm+Pbnm+r3c PNrs in NBT-KBT-0.31NT is the most beneficial to obtain comprehensive excellent dielectric performance because it can balance the relationship between high dielectric constant and temperature stability over a wide temperature ***,by optimizing the laminating pressure and co-firing temperature to realize a tight interfacial structure between the dielectric layer and the Pt inner electrode,a record-high dielectric constant(er=(907%±15%))together with low dielectric loss(tan δ≤0.025)is achieved over an ultra-wide range from-61℃ to 306℃ for NBT-KBT-0.31 NT MLCC,demonstrating that tailoring the combination types of PNrs is a powerful strategy in designing UWT MLCC dielectrics.

关键词： Lead-free dielectrics Ultra-wide temperature Multilayer ceramic capacitor Polar nanoregion

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