检索结果-内蒙古大学图书馆

Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis

引用

npj Computational materials 2024年第1期10卷 628-637页

作者： Hoje Chun Jaclyn R.Lunger JeungKu Kang Rafael Gómez-Bombarelli Byungchan Han Department of Chemical and Biomolecular Engineering Yonsei UniversitySeoul03722Republic of Korea Department of Materials Science and Engineering Massachusetts Institute of TechnologyCambridgeMA02139USA Department of Materials Science&Engineering and NanoCentury Institute Korea Advanced Institute of Science and Technology291 Daehak-roYuseong-guDaejeon34141Republic of Korea

Single-atom catalysts(SACs)with multiple active sites exhibit high activity for a wide range of sluggish reactions,but identifying optimal multimetallic SAC is challenging due to the vast design ***,we present a self-driving computational strategy that combines first-principles calculations and equivariant graph neural network(GNN)to explore over 30,000 binary metallic sites with varying combinations of 3d transition metals and different ligand environments for oxygen reduction and evolution reactions(ORR/OER).Active learning facilitates the investigation of the search space by balancing the exploration of unseen atomic structures with the exploitation of the active *** GNN learns the chemical environments to capture composition-structure-property relationships for ORR/OER activity and *** computational predictions of promising Co-Fe,Co-Co,and Co-Zn metal pairs are consistent with the state-of-the-art results of experimental measurements reported in the *** approach can be extended to a broader class of multi-element high entropic materials systems.

关键词： space metallic property

来源：评论

学校读者我要写书评

暂无评论

Effect of temperature on the mechanical properties of Ni-based superalloys via molecular dynamics and crystal plasticity

引用

Journal of materials science & technology 2024年第36期203卷 126-142页

作者： Y.-Z.Liu Z.-L.Shi Y.-B.Zhang M.Qin S.-P.Hu X.-G.Song W.Fu B.-J.Lee State Key Laboratory of Advanced Welding and Joining Harbin Institute of TechnologyHarbin 150001China State Key Laboratory of Metastable Materials Science and Technology Yanshan UniversityQinhuangdao 066000China Department of Materials Science and Engineering National University of SingaporeSingapore 117576Singapore Shandong Institute of Shipbuilding Technology Weihai 264209China Department of Materials Science and Engineering Pohang University of Science and TechnologyPohang 790784Korea

Study on the influence of temperature on the mechanical properties across multiple scales has been a focus on the research of Hastelloy-X(HX)alloys for the application in high-temperature structure *** this work,Molecular Dynamics(MD)and Crystal Plasticity(CP)are put together to solve it from atomic scale to mesoscopic *** research indicates that the deformation of HX alloy occurs in two stages at temperature below 300 K:initially,as stacking fault deforms,stacking fault can trans-form into twinning with increasing *** the temperature exceeds 300 K,deformation primarily forms a stacking *** twinning deformation path transforms from intrinsic stacking fault to extrin-sic stacking fault and then to twinning.A mesoscopic-scale CP model was developed using atomic-scale deformation mechanisms to bridge the gap between deformation mechanisms and experimental *** CP results indicate a functional relationship between the strength of HX alloy and *** relationship appears insensitive to crystal texture and grain *** grain morphology and texture into the model significantly impacts the strength response of calculating HX *** the ten-sile deformation of HX alloy at 300 and 1173 K,the atomic scale deformation results characterized by transmission electron microscopy are aligned with the MD simulation *** relationship between strength and temperature predicted by CP results has also been validated.A thorough investigation into the deformation behavior of HX alloys across different scales,employing MD and CP models,introduces a novel approach for predicting the mechanical properties of superalloys.

关键词： Molecular dynamics Twinning Superalloy High-temperature strength Crystal plasticity

来源：评论

学校读者我要写书评

暂无评论

Unveiling the Contribution of Lactic Acid to the Passivation Behavior of Ti-6Al-4V Fabricated by Laser Powder Bed Fusion in Hank’s Solution

引用

Acta Metallurgica Sinica(English Letters) 2024年第1期37卷 102-118页

作者： Yu-Hang Chu Liang-Yu Chen Bo-Yuan Qin Wenbin Gao Fanmin Shang Hong-Yu Yang Lina Zhang Peng Qin Lai-Chang Zhang School of Materials Science and Engineering Jiangsu University of Science and TechnologyZhenjiang212100China Foshan(Southern China)Institute for New Materials Foshan528200China Key Laboratory of Automobile Materials Ministry of Education and Department of Materials Science and EngineeringJilin UniversityChangchun130025China Centre for Advanced Materials and Manufacturing School of EngineeringEdith Cowan University270 Joondalup DriveJoondalupPerthWA6027Australia

In actual physiological environments,bacteria can activate the immune system and release lactic ***,the detailed contribution of lactic acid to the passivation behavior of titanium(Ti)alloys is still *** current work investigated the in vitro passivation behavior of Ti-6Al-4V(TC4)alloys fabricated by laser powder bed fusion in Hank's solution with and without adding lactic *** methods,inductively coupled plasma atomic emission spectrometer,and X-ray photoelectron spectroscopy were jointly *** lactic acid decreases the corrosion resistance of samples by degrading the formed passive *** film formed in the(lactic acid)-containing solution exhibits a higher level of oxygen vacancies and a lower thickness,attributed to the suppressed formation of Ti^(4+)transformed from Ti^(3+)and Ti^(2+).Moreover,the presence of lactic acid would increase the open circuit potential,relieve the ions release,and hinder the deposition of calcium phosphates within 24 h immersion.

关键词： Titanium alloy Corrosion behavior Passive film Lactic acid Laser powder bed fusion

来源：评论

学校读者我要写书评

暂无评论

Challenges and approaches of single-crystal Ni-rich layered cathodes in lithium batteries

引用

National science Review 2023年第12期10卷 203-222页

作者： Jiangtao Hu Hongbin Wang Biwei Xiao Pei Liu Tao Huang Yongliang Li Xiangzhong Ren Qianling Zhang Jianhong Liu Xiaoping Ouyang Xueliang Sun Graphene Composite Research Center College of Chemistry and Environmental EngineeringShenzhen University GRINM(Guangdong) Institute for Advanced Materials and Technology School of Materials Science and Engineering Xiangtan University Department of Mechanical and Materials Engineering University of Western Ontario Eastern Institute for Advanced Study Eastern Institute of Technology

High energy density and high safety are incompatible with each other in a lithium battery, which challenges today's energy storage and power applications. Ni-rich layered transition metal oxides(NMCs) have been identified as the primary cathode candidate for powering next-generation electric vehicles and have been extensively studied in the last two decades, leading to the fast growth of their market share, including both polycrystalline and single-crystal NMC cathodes. Single-crystal NMCs appear to be superior to polycrystalline NMCs, especially at low Ni content(≤60%). However, Ni-rich single-crystal NMC cathodes experience even faster capacity decay than polycrystalline NMC cathodes, rendering them unsuitable for practical application. Accordingly, this work will systematically review the attenuation mechanism of single-crystal NMCs and generate fresh insights into valuable research pathways. This perspective will provide a direction for the development of Ni-rich single-crystal NMC cathodes.

关键词： single-crystal NMC attenuation mechanism modification strategy developing route

来源：评论

学校读者我要写书评

暂无评论

Comprehensive optimization of piezoelectric coefficient and depolarization temperature in Mn-doped Bi_(0.5)Na_(0.5)TiO_(3)-Bi_(0.5)K_(0.5)TiO_(3)-BaTiO_(3)lead-free piezoceramics

引用

Journal of materials science & technology 2024年第5期172卷 255-263页

作者： Huashan Zheng Enwei Sun Huajie Luo Xiaoyu Zhang Yixiao Yang Bin Yang Rui Zhang Shantao Zhang Wenwu Cao Condensed Matter Science and Technology Institute School of Instrumentation Science and EngineeringHarbin Institute of TechnologyHarbin150080China Advanced Innovation Center for Materials Genome Engineering University of Science and Technology BeijingBeijing100083China National Laboratory of Solid State Microstructures Department of Materials Science and EngineeringCollege of Engineering and Applied Science&Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing210093China Department of Mathematics and Materials Research Institute The Pennsylvania State UniversityUniversity ParkPennsylvania16802United States of America

Lead-free Bi_(_(0.5))Na_(_(0.5))TiO_(3)(BNT)piezoelectric ceramics have the advantages of large coercive fields and high Curie *** the improvement of piezoelectric coefficient(d 33)is usually accompanied by a huge sacrifice of depolarization temperature(T d).In this work,a well-balanced performance of d 33 and T d is achieved in MnO_(2)-doped 0.79(Bi_(_(0.5))Na_(_(0.5))TiO_(3))-0.14(Bi_(0.5)K_(0.5)TiO_(3))-0.07BaTiO_(3)ternary *** in-corporation of 0.25 mol%MnO_(2)enhances the d 33 by more than 40%,while T d remains almost unchanged(i.e.,d 33=181 pC/N,T d=184℃).X-ray diffraction(XRD)shows that an appropriate fraction of the small axis-ratio ferroelectric phase(pseudo-cubic,P c)coexists with the long-range ferroelectric phase(tetrag-onal,T)under this MnO_(2)*** force microscopy(PFM)has revealed a special domain configuration,namely large striped and layered macro domains embedded with small *** study provides a distinctive avenue to design BNT-based piezoelectric ceramics with high piezoelectric performance and temperature stability.

关键词： BNT-BKT-BT ceramics Mn doping Piezoelectric Depolarization temperature Phase structure

来源：评论

学校读者我要写书评

暂无评论

Nitrogen-based redox couple regulated anionic redox to long-term cycling stability of Li and Mn-rich layered oxide cathode for Li-ion batteries

引用

材料科学技术（英文版） 2025年第12期215卷 157-166页

作者： Zhijun Wu Chenchen Li Panyu Gao Xin Zhang Yue Lin Xuebin Yu Yongfeng Liu Wenping Sun Yinzhu Jiang Mingxia Gao Hongge Pan Yaxiong Yang Institute of Science and Technology for New Energy Xi'an Technological UniversityXi'an 710021China Department of Materials Science Fudan UniversityShanghai 200433China State Key Laboratory of Silicon and Advanced Semiconductor Materials and School of Materials Science and Engineering Zhejiang UniversityHangzhou 310027China Hefei National Research Center for Physical Sciences at the Microscale University of Science and Technology of ChinaHefei 230026China Institute of Science and Technology for New Energy Xi'an Technological UniversityXi'an 710021China State Key Laboratory of Silicon and Advanced Semiconductor Materials and School of Materials Science and Engineering Zhejiang UniversityHangzhou 310027China

Lithium and manganese-rich layered oxides(LMROs)have attracted extensive attention and are promis-ing cathode materials for next-generation lithium ion batteries due to their high capacities and high energy ***,LMRO cathode suffers from severe capacity and voltage fading originating from irreversible surface oxygen ***,we propose a facile redox couple strategy by intro-ducing nitroxyl radicals species to regulate the surface anionic redox reaction of LMRO ***-tial electrochemical mass spectroscopy,X-ray photoelectron spectroscopy and Fourier transform infrared spectroscopy analyses demonstrate that during charge process,the peroxide ion O22-on the surface gen-erated from the oxidation of lattice O2-could be reduced back to stable O2-by redox couple in time,thus avoiding oxygen evolution and structure degradation,as well as enhancing bulk oxygen redox *** enhanced LMRO electrode delivers a high capacity of 220.3 mAh g-1 at 1 *** excellent cycling stability with a capacity retention of 94.4％is achieved after 500 cycles,as well as a suppressed voltage decay with only 1.12 mV per cycle.

关键词： Nitroxyl radicals Redox couple 2 6 6-tetramethylpiperidinooxy Cycling stability Li and Mn-rich layered oxides

来源：评论

学校读者我要写书评

暂无评论

Heterostructure high-entropy alloys with exceptional thermal stability and resistance towards intermediate temperature embrittlement

引用

Journal of materials science & technology 2024年第21期188卷 228-233页

作者： Boxuan Cao Wuxin Zhao Lijun Jing Yilu Zhao Jinxiong Hou Suzhu Yu Guoqiang Xie Weihong Liu Tao Yang Jun Wei School of Materials Science and Engineering Harbin Institute of Technology(Shenzhen)Shenzhen 518055China Hong Kong Institute for Advanced Study Department of Materials Science and EngineeringCity University of Hong KongHong KongChina

The emergence of high-entropy alloys(HEAs)provides numerous elemental combinations to design advanced alloys for structural applications[1–4].Introducing coherent nanoparticles into a face-centered cubic(FCC)high-entropy matrix significantly strengthens the alloys without causing severe embrittlement,which sheds light on developing new-generation strong-yetductile structural materials[5].

关键词： alloys resistance ductile

来源：评论

学校读者我要写书评

暂无评论

Nano-Au-decorated hierarchical porous cobalt sulfide derived from ZIF-67 toward optimized oxygen evolution catalysis:Important roles of microstructures and electronic modulation

引用

Carbon Energy 2024年第5期6卷 1-14页

作者： Hongyu Gong Guanliang Sun Wenhua Shi Dongwei Li Xiangjun Zheng Huan Shi Xiu Liang Ruizhi Yang Changzhou Yuan Department of New Energy Materials School of Environmental and Chemical EngineeringJiangsu University of Science and TechnologyZhenjiangJiangsuChina Advanced Materials Institute Qilu University of Technology(Shandong Academy of Sciences)JinanShandongChina Shandong Saikesaisi Hydrogen Energy Co. Ltd.JinanShandongChina Department of Materials Science and Engineering School of Materials Science&EngineeringUniversity of JinanJinanShandongChina Department of New Energy Science and Engineering College of EnergySoochow Institute for Energy and Materials InnovationsSoochow UniversitySuzhouJiangsuChina

Enhancing both the number of active sites available and the intrinsic activity of Co-based electrocatalysts simultaneously is a desirable ***,a ZIF-67-derived hierarchical porous cobalt sulfide decorated by Au nanoparticles(NPs)(denoted as HP-Au@CoxSy@ZIF-67)hybrid is synthesized by low-temperature sulfuration *** well-defined macroporous-mesoporous-microporous structure is obtained based on the combination of polystyrene spheres,as-formed CoxSy nanosheets,and ZIF-67 *** novel three-dimensional hierarchical structure significantly enlarges the three-phase interfaces,accelerating the mass transfer and exposing the active centers for oxygen evolution *** electronic structure of Co is modulated by Au through charge transfer,and a series of experiments,together with theoretical analysis,is performed to ascertain the electronic modulation of Co by ***,HP-Au@CoxSy@ZIF-67 catalysts with different amounts of Au were synthesized,wherein Au and NaBH4 reductant result in an interesting“competition effect”to regulate the relative ratio of Co^(2+)/Co^(3+),and moderate Au assists the electrochemical performance to reach the highest ***,the optimized HP-Au@CoxSy@ZIF-67 exhibits a low overpotential of 340 mV at 10 mA cm^(-2)and a Tafel slope of 42 mV dec-1 for OER in 0.1 M aqueous KOH,enabling efficient water splitting and Zn-air battery *** work here highlights the pivotal roles of both microstructural and electronic modulation in enhancing electrocatalytic activity and presents a feasible strategy for designing and optimizing advanced electrocatalysts.

关键词： Au nanoparticles cobalt sulfide electronic modulation hierarchical porous structure oxygen evolution reaction

来源：评论

学校读者我要写书评

暂无评论

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

引用

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

来源：评论

学校读者我要写书评

暂无评论

Domain engineering via liquid nitrogen quenching in bismuth sodium titanate-based relaxor-ferroelectric thin films

引用

Ceramics International 2025年第16期51卷 22747-22754页

作者： Chen, Ting-Yu Shieh, Jay Department of Materials Science and Engineering National Taiwan University Taipei10617 Taiwan Advanced Research Center for Green Materials Science and Technology National Taiwan University Taipei10617 Taiwan

A comparison study of air cooling (AC) and liquid nitrogen quenching (LNQ) on the ferroelectric, domain, and energy storage properties of 3 mol% Mn-doped 0.8(Bi0.5Na0.5)TiO3–0.2(Bi0.5K0.5)TiO3 thin films prepared via the sol-gel method was performed. LNQ treatment resulted in softer ferroelectricity with larger remanent polarization (Pr) and maximum polarization (Pmax) compared to AC treatment. Specifically, LNQ increased the film's recoverable energy storage density (Wrec) by nearly 23% at 680 kV/cm, from 8.2 to 10.1 J/cm3, although efficiency (η) dropped to 57.4% due to increased Pr. Regardless of the cooling method, additional nitrogen (N2) passivation annealing at 750 °C slimmed down the film's polarization hysteresis and improved energy storage performance by reducing leakage and internal field. With LNQ followed by N2 annealing, the film's Wrec and η reached close to 12.0 J/cm3 and 70% at 680 kV/cm, respectively. High-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) analysis of the film revealed a predominantly pseudo-cubic structure. Through cation displacement, dipole moment, and c/a ratio mapping of the HAADF images, it has been shown that LNQ treatment induced larger lattice distortion with numerous small domains (r, Pmax, and permittivity. © 2025 Elsevier Ltd and Techna Group S.r.l.

关键词： Sol-gel process

来源：评论

学校读者我要写书评

暂无评论

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案：

请选择收藏分类：

通借通还

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：