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Simultaneous optimization of lattice and spin configurations in atomic scale simulation of magnetic materials

Physical Review B 2025年第13期111卷 134412-134412页

作者： Zhengtao Huang Teng Yang Hanxing Liu Ben Xu State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Center for Smart Materials and Device Integration School of Material Science and Engineering Wuhan University of Technology Wuhan 430070 People's Republic of China Graduate School of China Academy of Engineering Physics Beijing 100088 People's Republic of China School of Materials Science and Engineering Tsinghua University Beijing 100084 People's Republic of China

Large scale atomistic simulations involving spin-lattice coupling are at the forefront of research in condensed matter physics and materials science. A key challenge lies in determining the ground state configurations of spins and lattices given this strong coupling, complicated by their evolution adherence to distinct governing equations. Unlike first-principles calculations, where the magnetic configuration is naturally determined by minimizing the electronic energy, no existing algorithm can simultaneously optimize both lattice and spin degrees of freedom at the atomic scale. This paper introduces a synergistic optimization framework for lattice and spin optimization in magnetic materials, overcoming the conventional separation approach. Employing a “pseudoatomic” method, the simultaneous optimization of atomic and spin configurations enhances accuracy and speed, enabling both atomic scale precision and large scale calculations. Applied to face-centered-cubic iron and BiFeO3, this approach demonstrates effective convergence, offering a robust tool for complex spin-lattice coupling problems, which paves a path for addressing high-dimensional optimization problems.

关键词： Atoms

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Directing Ni/Al Layered Double Hydroxides Nanosheets on Tubular Graphite Carbon Nitride for Promoted Photocatalytic Hydrogen Production

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SSRN 2024年

作者： Jiang, Ze-Yu Ran, Mao-Jin Liu, Kai Huang, Yi-Fu Li, Zhi-Rong Shen, Ting-Ting Li, Wan-Ying Khojiev, Shokir Hu, Zhi-Yi Liu, Jing Chen, Li-Hua Li, Yu Su, Bao-Lian State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology 122 Luoshi Road Hubei Wuhan430070 China Wuhan University of Technology 122 Luoshi Road Hubei Wuhan430070 China Center for Advanced Technology under Agency for Innovative Development of the Republic of Uzbekistan The Ministry of Higher Education Science and Innovation University Street 3A Tashkent100174 Uzbekistan University of Namur 61 rue de Bruxelles NamurB-5000 Belgium State Key Laboratory of Advanced Technology for Materials Synthesis and Processing China

Constructing heterojunctions via in-situ growth or mechanical mixing have been widely used for improving the photogenerated carrier separation and photocatalytic activity. However, interface transfer impedance and the charge transfer channels of heterojunction prepared by in-situ method are rarely discussed. In this work, we use tubular g-C3N4 (TCN) as the basic photocatalyst and in-situ growth of nickel/aluminum layered double hydroxide (LDH) nanosheets as co-catalyst on the surface of TCN (TCN@Ni/Al-LDH) to show the advantage of the in-situ constructing heterojunction for highly enhanced photocatalytic hydrogen production. The results show that the TCN@Ni/Al-LDH-60 exhibits the best hydrogen production performance of 1428 μmol h-1 g-1, which is 53.3 and 21.33 times higher than that of TCN and mechanical prepared TCN/Ni/Al-LDH-60. For the first time, we propose a statistics model to reveal that the contact area of the heterojunction TCN@Ni/Al-LDH-60 is 2.88 times that of TCN/Ni/Al-LDH-60. This largely increases the charge transfer channels for the photogenerated carrier transport. In addition, the in-situ growth of TCN@Ni/Al-LDH composites increases the active sites, which improves the utilization efficiency of the photogenerated electrons. This study would shed some light on analyzing the in-situ constructing heterojunction photocatalysts for efficient photocatalytic hydrogen production through photocatalytic water splitting. © 2024, The Authors. All rights reserved.

关键词： Heterojunctions

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Prediction of Two-Dimensional Semiconductor Compounds Man3 (M = V, Nb, Ta;a = Si, Ge) from Ma2n4 Family

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SSRN 2023年

作者： Zhu, Ying Li, Pei-Yue Yuan, Jun-Hui Zhang, Pan Wang, Jiafu School of Science Wuhan University of Technology Wuhan430070 China School of Integrated Circuits Peking University Beijing100871 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing

Two-dimensional (2D) materials, renowned for their excellent structural and electronic properties, are considered to be the best candidates in the post-Moore era. Herein, we successfully designed 22 stable 2D monolayers with built-in electric fields based on the design principle of valence charge balance and layer stacking. The predicted novel monolayers, i.e., 2D MAN3, originates from the MA2N4 (M = V, Nb, Ta;A = Si, Ge), which has been widely studied in recent years. All these monolayers exhibit semiconductor properties, covering a wide range band gaps from 1.23 to 3.14 eV, with half displaying a direct band feature. Based on the modified carrier mobility calculation method, we found that the MAN3 monolayer shows remarkable hole mobility, reaching up to 104 cm2V-1s-1. Owing to their wide range of band gaps, 2D MAN3 has excellent optical absorption in the infrared, visible, and ultraviolet regions. Additionally, due to their non-centrosymmetric structure, these monolayers possess intrinsic built-in electric fields that can effectively adjust the band edges, which not only facilitates the construction of different types of interface contacts, but also satisfies the requirements of photovoltaic water splitting. Our work not only significantly expands the MAN3 family, but also provides valuable insights for future research. © 2023, The Authors. All rights reserved.

关键词： Monolayers

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A new catalyst for urea oxidation: NiCo2S4 nanowires modified 3D carbon sponge

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Journal of Energy Chemistry 2020年第11期29卷 195-205页

作者： Biaopeng Li Congying Song Jianjun Rong Jing Zhao Hong-En Wang Ping Yang Ke Ye Kui Cheng Kai Zhu Jun Yan Dianxue Cao Guiling Wang Key Laboratory of Superlight Materials and Surface Technology of Ministry of Education College of Materials Science and Chemical EngineeringHarbin Engineering UniversityHarbin 150001HeilongjiangChina State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070HubeiChina

Urea oxidation is a significant reaction for utilizing urea-rich wastewater or human urine as sustainable power sources which can ease the water eutrophication while generate electricity. A direct urea-hydrogen peroxide fuel cell is a new kind of fuel cell employing urea as fuel and hydrogen peroxide as oxidant which possesses a larger cell voltage. Herein, this work tries to promote the kinetics process of urea oxidation by preparing low-cost and high-efficient NiCo2S4 nanowires modified carbon sponge electrode. The carbon sponge used in this work with a similar three-dimensional multi-channel structure to Ni foam, is prepared by carbonizing recycled polyurethane sponge which is also a process of recycling waste. The performance of the prepared catalyst in an alkaline solution is investigated in a three-electrode *** the introduction of Co element to the catalyst, a reduced initial urea oxidation potential and a high performance are obtained. Furthermore, a direct urea-hydrogen peroxide fuel cell is assembled using the NiCo2S4 nanowires modified carbon sponge anode. Results indicate that the prepared catalyst provides a chance to solve the current problems that hinder the development of urea electrooxidation(high initial urea oxidation potential, low performance, and high electrode costs).

关键词： Carbon sponge Direct urea fuel cell Electrocatalyst NiCo2S4 nanowires Urea oxidation

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N-heterocyclic carbene-catalyzed atroposelective synthesis of axially chiral 5-aryl 2-pyrones from enals

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Science China Chemistry 2022年第10期65卷 1953-1961页

作者： Guanjie Wang Juhui Huang Linxue Zhang Jinna Han Xiaoxiang Zhang Jie Huang Zhenqian Fu Wei Huang Key Laboratory of Flexible Electronics&Institute of Advanced Materials Institute of Advanced SynthesisSchool of Chemistry and Molecular EngineeringNanjing Tech UniversityNanjing 211816China Jiangsu Co-Innovation Center of Efficient Processing and Utilization of Forest Resources College of Chemical EngineeringNanjing Forestry UniversityNanjing 210037China Ningbo Institute Chongqing Technology innovation CenterFrontiers Science Center for Flexible Electronics(FSCFE)Northwestern Polytechnical UniversityXi’an 710072China

Axially chiral molecules have been widely used in inorganic,material and medicinal *** with well-established N-heterocyclic carbene(NHC)-catalyzed asymmetric construction of centrally chiral molecules,NHC-catalyzed atroposelective synthesis of axially chiral molecules remains largely ***,alkynyl acyl azolium intermediates were commonly used in constructing a heteroaryl ring to furnish axially enantioenriched *** inherent character of the intermediates often led to react with sterically hindered substrates ***,we have successfully disclosed the atroposelective synthesis of axially chiral heteroaryl-aryls from sterically hindered enols through the use of chiral NHCs as catalysts for highly enantioselective Coates-Claisen rearrangements via catalytically generatedα,β-unsaturated acyl *** approach will enable the concise synthesis of valuable tetra-ortho-substituted 2-pyrones in one step with good yield and chirality control.

关键词： N-heterocyclic carbene organocatalysis atroposelective synthesis 2-pyrones enals

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Microstructural Evolution of Defects Under Proton Irradiation in Porous Cu

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SSRN 2024年

作者： Li, Honglin Wang, Hao Huang, Zhifeng Wen, Pin Yin, Guanchao Chen, Fei Hubei Longzhong Laboratory Xiangyang441106 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Wuhan430070 China International School of Materials Science and Engineering Wuhan University of Technology Wuhan430070 China Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics School of Science Wuhan University of Technology Wuhan430070 China State Key Laboratory of Solid Lubrication Lanzhou Institute of Chemical Physics Chinese Academy of Sciences Lanzhou730000 China

The high specific strength and exceptional thermal insulating properties of porous metals make them an ideal choice for aerospace structural components and thermal insulation materials. However, in the space environment, proton irradiation leads to the formation of voids, bubbles, and dislocation loops, significantly compromising their physical and mechanical properties. To date, there has been limited attention to the radiation resistance properties in research related to porous metals. This study conducted proton irradiation experiments with a total dose of 1×1017 ions/cm2 on porous Cu. This study discusses and explains the irradiation-induced damage characteristics on the surface of porous Cu before and after proton irradiation. This provides insights into the radiation damage mechanisms within the porous Cu ligaments and the hydrogen release behavior on the ligament surface. Cascade recoil and collision-induced thermal spike effects modify material defect characteristics and crystal structure. This study elucidates the defect evolution mechanism of porous materials under proton irradiation, offering new insights for the design of other radiation-resistant porous materials as protective materials for future advanced space probes. © 2024, The Authors. All rights reserved.

关键词： Radiation damage

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Microstructure and tribological performance of ceramic‑based self‑lubricating sealing coating on a composite substrate

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Surface Science and technology 2024年第1期2卷 454-470页

作者： Yi Wang Xiaoli Wang Linlin Sun Tao Feng Ke Hua Haifeng Wang State Key Laboratory of Solidification Processing Center of Advanced Lubrication and Seal MaterialsNorthwestern Polytechnical UniversityXi’an 710072China Key Laboratory of Road Construction Technology and Equipment of the Ministry of Education Chang’an UniversityXi’an 710054China

This work used high velocity oxygen fuel spraying technology to prepare three types of ceramic-based self-lubricating sealing coating on C/SiC substrates,with Yttria-stabilized zirconia as the matrix and different mass fractions of Mo and Ag as lubricating *** compositions are S1(50%YSZ40%CaF_(2)10%Mo),S2(50%YSZ40%CaF_(2)10%Ag)and S3(40%YSZ30%CaF_(2)10%Mo10%Ag10%SiO_(2)).The friction coefficient and wear rate of the coating were examined at room temperature(RT),400℃and 800℃.The effects of different lubricating phases on the tribological properties of the coating were *** wear mechanism of the coating under different temperature environments will be revealed by clarifying the evolution law of the microstructure of the *** results show that the addition of Ag can improve the lubricating ability of the *** element forms a continuous and smooth tribo-layer on the sliding surface to reduce the friction coefficient of the *** addition,the lubricating effect of Ag element is more significant at medium and low *** 800℃,the S3 coating with both Ag and Mo exhibited excellent tribological *** wear mechanism of the coating is that it starts with adhesive wear and gradually transitions to abrasive wear as friction *** work provides theoretical support and experimental evidence for the construction of ceramic-based self-lubricating sealing coating with a wide temperature range.

关键词： Seal coating Ceramic-based Microstructure Reduce friction

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Stable perovskite solar cells with efficiency of 22.6%via quinoxaline-based polymeric hole transport material

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Science China Chemistry 2021年第11期64卷 2035-2044页

作者： Chenxing Lu Can Zhu Lei Meng Chenkai Sun Wenbin Lai Shucheng Qin Jinyuan Zhang Wenchao Huang Jiaqi Du Yiyang Wang Yongfang Li Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Organic SolidsInstitute of ChemistryChinese Academy of SciencesBeijing100190China School of Chemical Science University of Chinese Academy of SciencesBeijing100049China College of Chemistry Green Catalysis CenterZhengzhou UniversityZhengzhou450001China Department of Materials Science and Engineering Monash UniversityClaytonVIC3168Australia State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan430070China Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory Xianhu Hydrogen ValleyFoshan528216China Laboratory of Advanced Optoelectronic Materials College of ChemistryChemical Engineering and Materials ScienceSoochow UniversitySuzhou215123China

Poor stability of spiro-OMe TAD hole transport materials(HTMs)with dopant is a major obstacle for the commercialization of perovskite solar cells(pero-SCs).Herein,we demonstrate a series of quinoxaline-based D-A copolymers PBQ5,PBQ6 and PBQ10 as the dopant-free polymer HTMs for high performance *** D-A copolymers are composed of fluorothienyl benzodithiophene(BDTT)as D-unit,difluoroquinoxaline(DFQ)with different side chains as A-unit,and thiophene asπ-bridge,where the side chains on the DFQ unit are bi-alkyl for PBQ5,bi-alkyl-fluorothienyl for PBQ6,and alkoxyl for *** the three copolymers are adopted as the dopant-free HTM in the *** planar n-i-p structured pero-SCs based on(FAPb I_(3))_(0.98)(MAPb Br_(3))_(0.02)with PBQ6 HTM demonstrated the high power conversion efficiency(PCE)of 22.6%with Vocof1.13 V and FF of 80.8%,which is benefitted from the suitable energy level and high hole mobility of *** PCE of 22.6%is the highest efficiency reported in the n-i-p structured pero-SCs based on dopant-free D-A copolymer *** addition,the peroSCs show significantly enhanced ambient,thermal and light-soaking stability compared with the devices with traditional spiroOMe TAD HTM.

关键词： perovskite solar cells hole transport materials D-A copolymer difluoroquinoxaline stability

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In-depth understanding of ionic liquid assisted perovskite film formation mechanism for two-step perovskite photovoltaics

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Journal of Energy Chemistry 2022年第10期31卷 599-606,I0015页

作者： Fei Wang Patrick Wai-Keung Fong Zhiwei Ren Hai-Lun Xia Kang Zhou Kai Wang Jiajie Zhu Xiaoxi Huang Xiao-Yuan Liu Hao Wang Yumeng Shi Haoran Lin Quanyao Zhu Gang Li Hanlin Hu Hoffman Institute of Advanced Materials Shenzhen PolytechnicShenzhen 518055GuangdongChina Department of Electronic and Information Engineering Research Institute for Smart Energy(RISE)The Hong Kong Polytechnic UniversityHong Kong 999077China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing School of Materials Science and EngineeringWuhan University of TechnologyWuhan 43007HubeiChina International Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology of Ministry of Education Institute of Microscale OptoelectronicsShenzhen UniversityShenzhen 518060GuangdongChina The Hong Kong Polytechnic University Shenzhen Research Institute Shenzhen 518057GuangdongChina Institute of Flexible Electronics Northwestern Polytechnical UniversityXi’an 710072ShannxiChina School of Physics Science and Engineering Tongji UniversityShanghai 200092China

Ionic liquids(ILs)have been widely applied in the one-step fabrication of perovskite with noticeable enhancement in the device ***,in-depth mechanism of ionic-liquid-assisted perovskite film formation is not well understood for also important two-step perovskite fabrication method,with better control of crystallization *** this work,we introduced ionic liquid methylammonium formate(MAFa)into organic salt to produce perovskite film via a two-step *** investigations on the influence of MAFa on the perovskite thin film formation mechanism were *** liquid is shown to assist lowering the perovskite formation enthalpy upon the density functional theory(DFT)calculation,leading to an accelerated crystallization process evidenced by in-situ UV-Vis absorption measurement.A gradient up-down distribution of ionic liquid has been confirmed by timeof-flight ***,besides the surface passivation,we found the HCOO-can diffuse into the perovskite crystals to fill up the halide vacancies,resulting in significant reduction of trap *** perovskite films with significantly larger grains and less defect density were prepared with the help of MAFa IL,and the corresponding device efficiency over 23%was obtained by two-step process with remarkably improved *** research work provides an efficient strategy to tune the morphology and opto-electronic properties of perovskite materials via ionic-liquid-assisted two-step fabrication method,which is beneficial for upscaling and application of perovskite photovoltaics.

关键词： Halide vacancies Perovskite solar cells Two-step method Ionic liquid

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Electric field-induced alignment and orientation of dielectric fibers: Mechanisms, modelling, and experimental analysis

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Ceramics International 2025年

作者： Li, Wenjie Jiang, Yuncong Wu, Lianfeng Wang, Chen Liu, Hang Jiang, Siyi Zhou, Xin Mu, Yuwen Xu, Lingfeng He, Xiaodong Li, Mingwei He, Fei National Key Laboratory of Science and Technology on Advanced Composites in Special Environments Harbin Institute of Technology China State Key Laboratory of Marine Coatings Marine Chemical Research Institute Co. Ltd. China National Key Laboratory for Precision Hot Processing of Materials Harbin Institute of Technology China

Electric field-induced alignment of dielectric fibers (DFs) is a promising method for controlling the orientation of fibers in composites. In this work, we investigated the mechanisms of electric field-induced alignment and its influence on the orientation of DFs in a solution medium. Through modelling and experimental analysis, we demonstrate that the application of an electric field to a suspension of DFs results in the fibers alignment along the direction of the field. This alignment process occurs due to the interaction between the electric field and the dipole moments of the fibers. Furthermore, we explore the factors affecting the process of alignment, such as the strength of the applied electric field, the dielectric constants of fibers and solution, and the characteristics of the fibers. Overall, electric field-induced alignment offers a versatile and efficient method, enabling the development of advanced materials with tailored properties for various industrial applications. © Elsevier Ltd and Techna Group S.r.l.

关键词： Dielectric fibers Electric field Directional orientation Analytical modelling

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