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Revealing the Local Microstates of Fe–Mn–Al Medium Entropy Alloy:A Comprehensive First-principles Study

Acta Metallurgica Sinica(English Letters) 2021年第11期34卷 1492-1502页

作者： Ying Zhang William Yi Wang Chengxiong Zou Rui Bai Yidong Wu Deye lin Jun Wang Xidong Hui Xiubing Liang Jinshan Li State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi'an 710072China State Key Laboratory for Advanced Metals and Materials University of Science and Technology BeijingBeijing 100083China CAEP Software Center for High Performance Numerical Simulation Beijing 100088China Defense Innovation Institute Academy of Military Sciences of the PLA of ChinaBeijing 100071China

Entropy-stabilized multi-component alloys have been considered to be prospective structural materials attributing to their impressive mechanical and functional *** local chemical complexions,microstates and configurational transformations are essential to reveal the structure–property relationship,thus,to promote the development of advanced multicomponent *** the present work,effects of local lattice distortion(LLD)and microstates of various configurations on the equilibrium volume(V0),total energy,Fermi energy,magnetic moment(μMag)and electron work function(Φ)and bonding structures of the Fe–Mn–Al medium entropy alloy(MEA)have been investigated comprehensively by first-principles *** is found that theΦandμMag of those MEA are proportional to the V 0,which is dominated by lattice *** terms of bonding charge density,both the strengthened clusters or the so-called short-range order structures and the weakly bonded spots or weak spots are *** the presence of weakly bonded Al atoms implies a large LLD/mismatch,the Fe–Mn bonding pairs result in the formation of strengthened clusters,which dominate the local microstates and the configurational *** variations ofμMag are associated with the enhancement of the nearest neighbor magnetic Fe and Mn atoms,attributing to the LLD caused by Al atoms,the local changes in the electronic *** work provides an atomic and electronic insight into the microstate-dominated solid-solution strengthening mechanism of Fe–Mn–Al MEA.

关键词： Medium entropy alloy Bonding charge density Magnetic moment Microstates

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Fabrication and Characterization of Pressure Sensors Based on Xanthan Gum and Pullulan

Fabrication and Characterization of Pressure Sensors Based o...

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作者： Ya-Qi Zhang Shi-Yao Liu Yong-Zhen Tao State Key Laboratory for Textile Materials and Advanced Processing Technology Wuhan Textile University College of Material Science and Engineering Wuhan Textile University

Conductive hydrogels based on biopolymers have potential applications in the field of wearable devices,implantable devices, and human-machine interfaces due to their biocompatibility as well as ***, hydrogels are prone to water loss under dry atmospheres. In this paper, a biopolymer-based pressure sensor with water retention was designed. Xanthan gum(XG) and pullulan(P) were cross-linked with sodium trimetaphosphate(STMP) to prepare XG5-P-STMP, and polyethylene glycol with a molecular weight of 200(PEG200) was added into hydrogels to improve moisture retention. The mechanical properties of the hydrogels were investigated by rheologic measurements such as time sweep, frequency sweep, and strain sweep. The results showed that the addition of PEG200 enhanced strength and moisture retention of the hydrogels, and high PEG200 content hindered the recovery property of the hydrogels. Furthermore, the XG5-P-PEG-STMP hydrogel with ionic conductivity and recoverability was explored as a pressure sensor, and the resistance change ratio exhibited repeatable profile. This work provides some valuable information for further applications of natural polysaccharides as intelligent flexible elections.

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A Highly Efficient High-Entropy Metal Hydroxymethylate Electrocatalyst for Oxygen Evolution Reaction

SSRN

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SSRN 2022年

作者： Jiang, Qi Gu, Junfeng Zhang, Long Liu, Kailong Huang, Mengyan Liu, Peng Zuo, Shiyu Wang, Yilong Ma, Peiyan Fu, Zhengyi College of Chemistry Wuhan University of Technology Wuhan430000 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430000 China

Much attention has been paid to high entropy materials in the field of electrochemical water splitting. In this research, we present a synthesis of a high-entropy metal hydroxymethylate FeCoNiMgCr(OH)(OCH 3 ) (labeled as FeCoNiMgCr-HM) material via a one-step solvothermal method. Due to the synergistic effect of five metal cations and complete surface reconstruction induced by methoxyl group, FeCoNiMgCr-HM after electrochemical activation exhibits an outstanding performance for catalyzing lattice-oxygen-participated OER with a low overpotential of 291 mV to reach a current density of 20 mA cm -2 and a small Tafel slope of 49.1 mV dec -1 . In addition, we summarize a universal ionic potential rule for guiding the synthesis of metal hydroxymethylate materials. © 2022, The Authors. All rights reserved.

关键词： Entropy

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Charge and spin instabilities in superconducting La3Ni2O7

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Physical Review B 2025年第1期111卷 014515-014515页

作者： Xuejiao Chen Peiheng Jiang Jie Li Zhicheng Zhong Yi Lu National Laboratory of Solid State Microstructures and Department of Physics Nanjing University Nanjing 210093 China Key Laboratory of Magnetic Materials and Devices and Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences Ningbo 315201 China School of Photoelectric Engineering Changzhou Institute of Technology Changzhou Jiangsu 213002 China School of Physics MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter Xi'an Jiaotong University Xi'an 710049 China Collaborative Innovation Center of Advanced Microstructures Nanjing University Nanjing 210093 China

Motivated by the recent discovery of superconductivity in La3Ni2O7 under high pressure, we explore its potential charge and spin instabilities through combined model analysis and first-principles calculations. Taking into account the small charge-transfer nature of high valence nickel, a fully correlated two-cluster model identifies a lattice-coupled charge instability characterized by substantial short-range fluctuations of oxygen holes. This periodicity-two instability is corroborated by density functional theory plus U calculations that also reveal a strong tendency towards concurrent antiferromagnetic ordering. The charge, spin, and associated lattice instabilities are significantly suppressed with increasing external pressure, contributing to the emergence of superconductivity in pressurized La3Ni2O7. Carrier doping and chemical substitution at the La site is found to effectively suppress these instabilities, suggesting a viable strategy to stabilize a superconducting phase under ambient pressure.

关键词： Charge transfer

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Sno2/Zno/Ti3c2tx Mxene Nanocomposites for Highly Sensitive and Stable Ethanol Sensing at Low Temperature

SSRN

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SSRN 2024年

作者： Mei, Zihan Jiang, Guojian Wu, Dandan Song, Yang Li, Guorong School of Materials Science and Engineering Shanghai Institute of Technology Shanghai201418 China Key Laboratory of Inorganic Functional Materials and Devices Chinese Academy of Sciences Shanghai20050 China State Key Laboratory of Urban Water Resource and Environment Harbin Institute of Technology Harbin150090 China State Key Laboratory of Mineral Processing Beijing102628 China State Key Laboratory for Advanced Metals and Materials Beijing100083 China Shanghai Institute of Technology China

Ethanol is a widely utilized volatile organic compound (VOC), therefore, the development of a high-performance ethanol gas sensor holds significant importance. In this study, SnO2/ZnO/Ti3C2Tx MXene composites with different Ti3C2Tx ratios were prepared by hydrothermal method. The influence of the amount of MXene on gas sensitivity of SnO2/ZnO/Ti3C2Tx MXene composites was investigated. The results shows, the SnO2/ZnO/Ti3C2Tx MXene composite sensor with 3 wt% Ti3C2Tx content exhibited higher response (121.1), faster response time (3 s) and good selectivity as compared to pure Ti3C2Tx or SnO2/ZnO nanomaterials. These results indicate that SnO2/ZnO/Ti3C2Tx MXene composites is a potential ethanol gas sensing material. Finally, the gas-sensitive mechanism of SnO2/ZnO/Ti3C2Tx MXene was proposed. © 2024, The Authors. All rights reserved.

关键词： Zinc oxide

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Nitrogen Deficient Graphitic Carbon Nitride as Anodes for Lithium-ion Batteries

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Journal of Wuhan University of technology(materials Science) 2020年第2期35卷 263-271页

作者： LI Xianxian TAN Tiening ZHANG Jian ZHANG Nan HE Jianwei HAN Wenmiao WANG Yadong PAN Mu State Kay Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070China Laboratory of New Energy Materials Sichuan Changhong Electric Co.Ltd.Chengdu 611730China

In order to overcome the problem that the low conductivity and high content of graphitic N will lead to serious irreversible capacity loss,magnesiothermic denitriding method was employed to fabricate nitrogen deficient g-C3N4 (ND-g-C3N4).By controlling the reaction conditions,ND-g-C3N4-675 with optimal electrochemical properties was *** ND-g-C3N4-675 has thinner two-dimensional porous structure,with high specific surface area and good *** ND-g-C3N4-675 showed superior cyclic stability and rate capability (After 500 cycles under 1 000 mA·g-1,2 264.9 mAh·g-1 was obtained).Moreover,it presented high initial coulombic efficiency (42.2%).

关键词： graphitic carbon nitride magnesiothermic denitriding graphene backbone lithium ion batteries

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Achieving Enhanced Strength Retention in Ultrafine-Fibrous Interconnected Al-Based Ternary Eutectic Alloy at Elevated Temperatures

SSRN

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SSRN 2023年

作者： Gan, Zhanghua Li, Yingyu Zhang, Penghui Wu, Chuandong Shen, Shuai Huang, Yuanyuan Zhong, Songqiang Yang, Tian Luo, Guoqiang Liu, Jing State Key Laboratory of Refractories and Metallurgy Wuhan University of Science and Technology Hubei Wuhan430081 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China Chaozhou Branch of Chemistry and Chemical Engineering Guangdong Laboratory Chaozhou521000 China College of Materials Science and Engineering Shenzhen University Shenzhen518000 China

Certain two-phase regions with coarse structure could be usually detected concurrently along with three-phase eutectics in ternary eutectic alloy, leading to the formation of heterogeneous structure with limited ductility. In this study, Al-Ce-Ni eutectic alloy was chosen as modal system, which was firstly reported to be solidified under super-gravity field with high volume fraction of three-phase eutectics. Meanwhile, the formation of ultrafine-fibrous interconnected Al11Ce3-Al3Ni eutectic clusters with more "chains" and higher spatial connectivity was detected mainly due to the relatively higher nucleation rate. The high volume fraction and refinement of interconnected Al11Ce3-Al3Ni eutectic clusters with excellent thermal stability could contribute to enhancement of ductility and tensile strength at elevated-temperature. Interestingly, the strength retention at 300 oC and 400 oC were able to reach up to ~68.1 % and ~33.2 %, respectively. © 2023, The Authors. All rights reserved.

关键词： Solidification

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Friction and Wear Properties of D-Gun Sprayed Crfenial0.3ti0.3-Ag-Srso4 High Entropy Alloy Matrix Self-Lubricating Coating at Elevated Temperature

SSRN

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SSRN 2024年

作者： Yang, Dongsheng Cheng, Jun Tang, Zuomei Chen, Wenyuan Xiao, Rongzhen Geng, Yushan Chen, Juanjuan Zhu, Shengyu La, Peiqing State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals School of Materials Science and Engineering Lanzhou University of Technology Lanzhou730050 China State Key Laboratory of Solid Lubrication Lanzhou Institute of Chemical Physics Chinese Academy of Sciences Lanzhou730000 China Shandong Laboratory of Advanced Materials and Green Manufacturing at Yantai Yantai264000 China

CrFeNiAl0.3Ti0.3-10 wt. % Ag-(10~30) wt. % SrSO4 high entropy alloy matrix self-lubricating coatings were fabricated using detonation spray technique and tribological characteristics of CrFeNiAl0.3Ti0.3-10 wt. % Ag-(10~30) wt. % SrSO4 coatings were explored from 25 to 1000 °*** this coating exhibited good tribological performance across the wide temperature range and achieved the lowest friction coefficients of 0.29 ~ 0.49 and wear rates of 2.68 ~ 11.82 × 10-5 mm3/Nm when SrSO4 content is 10 wt. %. Between 25 and 600 °C, SrSO4 and Ag lubricants, can effortlessly create complete lubricating films, preventing three-body wear and plastic deformation. At 800 and 1000 °C, SrSO4 inflicts a significant impact on the formation of the oxide tribo-layer. © 2024, The Authors. All rights reserved.

关键词： High-entropy alloys

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Tailoring component incorporation for homogenized perovskite solar cells

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Science Bulletin 2024年第16期69卷 2555-2564页

作者： Wenhan Yang Junmin Xia Yuexin Lin Hao Gu Fengqiang Ma Yumin Ren Fenqi Du Dejian Yu Jinfeng Liao Yiwang Chen Guojia Fang Shengchun Yang Chao Liang MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter School of PhysicsNational Innovation Platform(Center)for Industry-Education Integration of Energy Storage TechnologyXi’an Jiaotong UniversityXi’an 710049China State Key Laboratory of Organic Electronics and Information Displays&Institute of Advanced Materials(IAM) Nanjing University of Posts&TelecommunicationsNanjing 210023China Joint Key Laboratory of the Ministry of Education Institute of Applied Physics and Materials EngineeringUniversity of MacaoMacao 999078China Shandong Zhixin Intelligent Equipment Co. LTDJinan 250101China School of Chemistry Xi’an Jiaotong UniversityXi’an 710049China National Engineering Research Center for Carbohydrate Synthesis Key Laboratory of Fluorine and Silicon for Energy Materials and Chemistry of Ministry of EducationJiangxi Normal UniversityNanchang 330022China Key Laboratory of Artificial Micro/Nano Structures of Ministry of Education School of Physics and TechnologyWuhan UniversityWuhan 430072China

Deep-level traps at the buried interface of perovskite and energy mismatch problems between the perovskite layer and heterogeneous interfaces restrict the development of ideal homogenized films and efficient perovskite solar cells(PSCs)using the one-step spin-coating ***,we strategically employed sparingly soluble germanium iodide as a homogenized bulk in-situ reconstruction inducing material preferentially aggregated at the perovskite buried interface with gradient doping,markedly reducing deep-level traps and withstanding local lattice strain,while minimizing non-radiative recombination losses and enhancing the charge carrier lifetime over 9μ***,this gradient doping assisted in modifying the band diagram at the buried interface into a desirable flattened alignment,substantially mitigating the energy loss of charge carriers within perovskite films and improving the carrier extraction *** a result,the optimized device achieved a champion power conversion efficiency of 25.24% with a fill factor of up to 84.65%,and the unencapsulated device also demonstrated excellent light stability and humidity *** work provides a straightforward and reliable homogenization strategy of perovskite components for obtaining efficient and stable PSCs.

关键词： Homogenized perovskite films Lattice strain relaxation Deep-level traps Carrier extraction equilibrium Perovskite solar cells

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Phase Boundary Mapping for High Thermoelectric Performance Β-Zn4sb3 in Zn-in-Sb Ternary System

SSRN

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SSRN 2023年

作者： Zhong, Shenlong Liu, Keke Duan, Yusong Zhang, Qingjie Wu, Jinsong Su, Xianli Tang, Xinfeng Hubei Longzhong Laboratory Wuhan University of Technology Xiangyang Demonstration Zone Xiangyang441000 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China Nanostructure Research Center Wuhan University of Technology Wuhan430070 China

Zn4Sb3 with complex structure shows excellent thermoelectric performance in the low temperature region. Herein, three batches of In doped Zn4Sb3 were synthesized and the influence of In dopant and Zn content on the thermoelectric properties of Zn4Sb3 was systematically investigated by using a phase boundary method. The isothermal ternary phase diagram of Zn-In-Sb is explored at 623 K. The solubility limit of In in the single phase region with β-Zn4Sb3 structure is strongly related to the ratio between Zn+In and Sb. In atoms preferentially occupy C interstitial of 48f site in the crystallographic Wyckoff position and Zn deficiency increases the concentration of Zn vacancies on this site, enhancing the solubility limit of In in the system. The modification of structure via doping with In hinders the movement and diffusion of Zn interstitial in Zn4Sb3, accompanying with the disappearance of the low temperature phase transitions from α' to α phase and from α to β phase. The regulation of Zn and In contents in single phase region with β-Zn4Sb3 structure effectively optimizes the thermoelectric performance. A maximum ZT value of 1.43 is attained at 673 K for (Zn0.96In0.04)4.15Sb3 compound, which demonstrate a 47 % improvement in comparison with that of Zn4.15Sb3 compound. This work provides a new avenue to further improve thermoelectric properties of Zn4Sb3 compounds. © 2023, The Authors. All rights reserved.

关键词： Solubility

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