检索结果-内蒙古大学图书馆

Data-driven discovery and DFT modeling of Fe 4 H on the atomistic level

Procedia Structural Integrity 2024年 54卷 446-452页

作者： Dejan Zagorac Jelena Zagorac Milos B. Djukic Burak Bal J. Christian Schön Materials Science Laboratory Institute of Nuclear Sciences “Vinča” University of Belgrade Belgrade Serbia Center for synthesis processing and characterization of materials for application in extreme conditions “CextremeLab” Belgrade Serbia University of Belgrade Faculty of Mechanical Engineering Kraljice Marije 16 Belgrade 11120 Serbia Department of Mechanical Engineering Abdullah Gül University 38080 Kayseri Turkey Max Planck Institute for Solid State Research Nanoscale Science Department Stuttgart Germany

Since their discovery, iron and hydrogen have been two of the most interesting elements in scientific research, with a variety of known and postulated compounds and applications. Of special interest in materials engineering is the stability of such materials, where hydrogen embrittlement has gained particular importance in recent years. Here, we present the results for the Fe-H system. In the past, most of the work on iron hydrides has been focused on hydrogen-rich compounds since they have a variety of interesting properties at extreme conditions (e.g. superconductivity). However, we present the first atomistic study of an iron-rich Fe 4 H compound which has been predicted using a combination of data mining and quantum mechanical calculations. Novel structures have been discovered in the Fe 4 H chemical system for possible experimental synthesis at the atomistic level.

关键词： Iron hydride DFT Fe4H Data mining

来源：评论

学校读者我要写书评

暂无评论

Localized Electrons Accelerated Ionic and Charge Transfer for Superior Lithium Storage

引用

Renewables 2023年第5期1卷 572-581页

作者： Zhaoqian Li Yingke Ren Wangchao Chen Tingting Wei Lie Mo Yang Huang Hong Zhang Guozhong Cao Linhua Hu Key Laboratory of Photovoltaic and Energy Conservation Materials CASInstitute of Solid State PhysicsHefei Institutes of Physical ScienceChinese Academy of SciencesHefeiAnhui 230031 College of Science Hebei University of Science and TechnologyShijiazhuang 050018 School of Chemistry and Chemical Engineering Anhui Province Key Laboratory of Advanced Catalytic Materials and Reaction EngineeringHefei University of TechnologyHefei 230009 University of Science and Technology of China HefeiAnhui 230026 Hebei Computational Optical Imaging and Photoelectric Detection Technology Innovation Center Hebei International Joint Research Center for Computational Optical Imaging and Intelligent SensingSchool of Mathematics and Physics Science and EngineeringHebei University of EngineeringHebeiHandan 056038 Department of Materials Science and Engineering University of WashingtonSeattleWashington 98195

The electrochemical energy storage performance is greatly determined by the charge transfer and ion transportation occurring in the electrode ***,the enhancement of electric conductivity and ionic mobility is vital for high-performing and stable metal ion ***,we report the properties of oxygen vacancies(VO)and carbon co-doped TiO_(2) hollow spheres(HS-TiO_(2))and compared them with fully oxidized white TiO_(2) hollow spheres(W-TiO_(2)).Theoretical calculations and experimental results revealed that the introduction of carbon dopant and VO in anatase TiO_(2) reduced the bandgap and the existence of localized electrons,leading to a lower migration barrier of Li ions that promoted faster ion diffusion kinetics,enabling the HS-TiO_(2) with higher reversibility during the insertion and extraction of Li ions than the W-TiO_(2).This HS-TiO_(2) delivered superior lithium storage properties with a specific discharge capacity of 214.6 mAh g^(-1) for the 100th cycle at 200 mA g^(-1) and 116.3 mAh g^(-1) over 2000 cycles at a high rate of 2 A g^(-1).

关键词： titanium dioxide localized electrons uniform hollow structure oxygen vacancies lithium-ion batteries

来源：评论

学校读者我要写书评

暂无评论

Ca2CuWO6: A triclinically distorted double perovskite with low-dimensional magnetic behavior

引用

Physical Review B 2025年第9期111卷 094432-094432页

作者： Xuan Liang Kazunari Yamaura Alexander A. Tsirlin Alexei A. Belik Research Center for Materials Nanoarchitectonics (MANA) National Institute for Materials Science (NIMS) Namiki 1-1 Tsukuba Ibaraki 305-0044 Japan Graduate School of Chemical Sciences and Engineering Hokkaido University North 10 West 8 Kita-ku Sapporo Hokkaido 060-0810 Japan Felix Bloch Institute for Solid-State Physics Leipzig University 04103 Leipzig Germany

A2CuB′O6 double perovskites with A=Sr and Ba and B′=W, Te, and Mo have received a lot of attention in the literature as material candidates for the spin-liquid ground state and frustrated spin lattices. However, Ca analogs have not been reported yet. In this work, the Ca2CuWO6 double perovskite was synthesized by a high-pressure, high-temperature method at 6 GPa and between 1370 and 2020 K. The crystal structure was studied by synchrotron x-ray powder diffraction between 100 and 1000 K. Ca2CuWO6 crystallizes in the triclinic space group P−1 between 100 and 1000 K with the onset of partial decomposition above 750 K. Room-temperature lattice parameters are a=5.68435Å, b=7.51261Å, c=5.49548Å, α=90.0703∘, β=94.7634∘, and γ=90.2311∘. Ca2CuWO6 demonstrates low-dimensional magnetic behavior with the broad maximum of the magnetic susceptibility around 60 K caused by the dominant second-neighbor interactions within the deformed square planes of the Cu2+ ions. A long-range antiferromagnetic order takes place at TN=32 K. A magnetic field-induced transition was observed at 28 kOe (at 2 and 5 K), 29 kOe (at 10 K), 30 kOe (at 15 K), 32 kOe (at 20 K), and 36 kOe (at 25 K). solid solutions Ca2−xSrxCuWO6 with x=0.5, 1, and 1.5 were also prepared. The x=0.5 and 1 samples crystallize in the space group P−1 at room temperature, while the x=1.5 sample has monoclinic symmetry (space group P21/n). They also show low-dimensional magnetic behavior, TN=32−34 K, and magnetic field-induced transitions.

关键词： Magnetic susceptibility

来源：评论

学校读者我要写书评

暂无评论

Four-Fold Composite Structures and Triple Coherent Interfaces Endow Exceptional Mechanical Properties of an Fecrnialti High-Entropy Alloy

SSRN

引用

SSRN 2024年

作者： Wen, Donghui Jiang, Beibei Gao, Mengqi Huang, Zhaowen Kong, Fengyu Wang, Anding Wang, Qing Wang, Biao Liu, Chain-Tsuan Research Institute of Interdisciplinary Science School of Materials Science and Engineering Dongguan University of Technology Dongguan523808 China Analysis and Test Center Guangdong University of Technology Guangzhou510006 China Xinjiang Key Laboratory of Solid State Physics and Devices School of Physical Science and Technology Xinjiang University Ürümqi830046 China Hong Kong Institute for Advanced Study Mechanical Behavior Division Shenyang National Laboratory for Materials Science City University of Hong Kong Hong Kong School of Materials Science and Engineering Dalian University of Technology Dalian116024 China Department of Materials Science and Engineering China Sino-French Institute of Nuclear Engineering and Technology China

Introducing additional phases and constructing composite structures in BCC-based high-entropy alloys (HEAs) have recently been a hot spot for synergistically enhancing the strength and ductility at room and elevated temperatures. Here, we report a novel cost-efficiency (FeCrNi)85(AlTi)15 HEA that composed of four-fold composite structures with triple BCC/L21, L21/BCC and FCC/L12 coherent interfaces. The rationally introduction of ductile FCC phase in brittle BCC and L21 phases endows this composite alloy with an exceptional compressive plasticity of 37% at room-temperature. The well-controlled L21, BCC and L12 nano-particles coherently precipitate in BCC, L21 and FCC matrix phases, respectively, resulting in the super-high strength of 1850 MPa, outperforming other B2/L21-strengthened BCC HEAs. The triple coherent interfaces stabilize the composite microstructures and lead to the excellent yield strength at elevated temperatures (850 MPa at 700 °C, 395 MPa at 800 °C and 190 MPa at 900 °C). It is found that the FCC/L12 and L21/BCC composite phases can exhibit a high thermal stability even at 900 °C, which can partially compensate the strength decline from BCC/L21 phase dynamic recrystallization. These results obtain a new strategy for overcoming the drawback of inadequate deformability in BCC-based alloys and developing new composite materials for high-temperature applications. © 2024, The Authors. All rights reserved.

关键词： Precipitation (chemical)

来源：评论

学校读者我要写书评

暂无评论

Photonic axion insulator

引用

science (New York, N.Y.) 2025年第6730期387卷 162-166页

作者： Liu, Gui-Geng Mandal, Subhaskar Xi, Xiang Wang, Qiang Devescovi, Chiara Morales-Pérez, Antonio Wang, Ziyao Yang, Linyun Banerjee, Rimi Long, Yang Meng, Yan Zhou, Peiheng Gao, Zhen Chong, Yidong García-Etxarri, Aitzol Vergniory, Maia G. Zhang, Baile Division of Physics and Applied Physics School of Physical and Mathematical Sciences Nanyang Technological University Singapore Research Center for Industries of the Future Department of Electronic and Information Engineering School of Engineering Westlake University Hangzhou China School of Electrical Engineering and Intelligentization Dongguan University of Technology Dongguan China National Laboratory of Solid State Microstructures School of Physics Collaborative Innovation Center of Advanced Microstructures Nanjing University Nanjing China Donostia International Physics Center Donostia-San Sebastian Spain Institute for Theoretical Physics ETH Zurich Zurich Switzerland Material and Applied Physics Department University of the Basque Country (UPV/EHU) Donostia-San Sebastián Spain Department of Electronic and Electrical Engineering Southern University of Science and Technology Shenzhen China National Engineering Research Center of Electromagnetic Radiation Control Materials Key Laboratory of Multi-spectral Absorbing Materials and Structures of Ministry of Education University of Electronic Science and Technology of China Chengdu China State Key Laboratory of Optical Fiber and Cable Manufacture Technology Department of Electronic and Electrical Engineering Guangdong Key Laboratory of Integrated Optoelectronics Intellisense Southern University of Science and Technology Shenzhen China Centre for Disruptive Photonic Technologies Photonics Institute Nanyang Technological University Singapore IKERBASQUE Basque Foundation for Science Bilbao Spain Max Planck Institute for Chemical Physics of Solids Dresden Germany Département de Physique et Institut Quantique Université de Sherbrooke Sherbrooke Canada

Axions, hypothetical elementary particles that remain undetectable in nature, can arise as quasiparticles in three-dimensional crystals known as axion insulators. Previous implementations of axion insulators have largely been limited to two-dimensional systems, leaving their topological properties in three dimensions unexplored in experiment. Here, we realize an axion insulator in a three-dimensional photonic crystal and probe its topological properties. Demonstrated features include half-quantized Chern numbers on each surface that resembles a fractional Chern insulator, unidirectional chiral hinge states forming topological transport in three dimensions, and arithmetic operations between fractional and integer Chern numbers. Our work experimentally establishes the axion insulator as a three-dimensional topological phase of matter and enables chiral states to form complex, unidirectional three-dimensional networks through braiding.

关键词：

来源：评论

学校读者我要写书评

暂无评论

Advances in high-coulombic-efficiency lithium metal anodes under practical conditions in liquid electrolytes

EES Batteries

引用

EES Batteries 2025年第3期1卷 340-363页

作者： Shu-Yu Sun Xue-Qiang Zhang Xue-Yi Yan Zhao Zheng Qian-Kui Zhang Jia-Qi Huang Tsinghua Center for Green Chemical Engineering Electrification & Beijing Key Laboratory of Complex Solid State Batteries Department of Chemical Engineering Tsinghua University Beijing 100084 P. R. China Advanced Research Institute of Multidisciplinary Science Beijing Institute of Technology Beijing 100081 P. R. China School of Materials Science and Engineering Beijing Institute of Technology Beijing 100081 P. R. China

Lithium (Li) metal batteries are regarded as the forefront of high-energy-density battery technology, surpassing the performance of traditional Li-ion batteries. However, their cycle life is notably impeded by the suboptimal coulombic efficiency (CE) of Li metal anodes. CE serves as a pivotal metric for the reversibility of Li plating and stripping processes. The low CE stems from the generation of inactive Li, a phenomenon exacerbated by practical operational conditions. Improving CE is paramount for the practical applications of Li metal batteries. It is crucial to comprehend the genesis of inactive Li and to devise effective strategies aimed at achieving high CE. This review delves into the core principles of CE, its significance across various battery configurations, methodologies for calculation, the pivotal factors influencing CE, and the underlying mechanisms for its enhancement. Subsequently, the review summarizes the advancements in achieving high-CE Li metal anodes under practical conditions, examining both composite Li anodes and electrolyte engineering strategies. Finally, the discussion turns to the challenges and prospective research avenues for enhancing the CE of Li metal anodes under practical conditions in liquid electrolytes, with the ultimate goal of realizing viable Li metal batteries.

关键词：

来源：评论

学校读者我要写书评

暂无评论

Preparation of High Mechanical Performance Polyimides by Micro-Branched Crosslinked Structures

SSRN

引用

SSRN 2024年

作者： He, Xiansheng Xu, Mingkun Dou, Qian Li, Yanhui Wang, Tingmei Wang, Qihua Tao, Liming Key Laboratory of Science and Technology on Wear and Protection of Materials Lanzhou Institute of Chemical Physics Chinese Academy of Sciences Lanzhou China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of Sciences Beijing China State Key Laboratory of Solid Lubrication Lanzhou Institute of Chemical Physics Chinese Academy of Sciences Lanzhou China

To improve the modulus and tensile strength of polyimide films, this study utilized diamines with amide bonds as monomers, introducing hydrogen bonding into the material. Additionally, a micro-branched crosslinked structure was created by incorporating a triamino compound, and its effect on film properties was analyzed. The results showed that the micro-branched crosslinked structure and amide bonding significantly enhanced the storage modulus, tensile strength, and shape memory properties of the polyimide films. Specifically, the storage modulus reached 12,971.6 MPa, the tensile strength was 241.4 MPa, and the elongation at break was 5.77% at 2% concentration of 1,3,5-Tris(4-aminophenoxy)benzene. At this concentration, the shape fixation rate of normal polyimide was 96.7%, and the shape recovery rate was 92%. These findings suggest that the modified polyimide films exhibit high strength and are suitable for applications in high-temperature environments. © 2024, The Authors. All rights reserved.

关键词： Tensile strength

来源：评论

学校读者我要写书评

暂无评论

Domain Features-Informed Two-Step Machine Learning: Accelerate the Searching for Superlubric Heterostructures

SSRN

引用

SSRN 2024年

作者： Chen, Lu Zhang, Hanyue Li, Ruoyu Mei, Hui Shi, Junqin Liu, Zhe Zhou, Feng Liu, Weimin Fan, Xiaoli State Key Laboratory of Solidification Processing Center of Advanced Lubrication and Seal Materials School of Material Science and Engineering Northwestern Polytechnic University Shaanxi Xi'An710072 China Queen Mary University of London Engineering School Northwestern Polytechnical University Shaanxi Xi’an710072 China Science and Technology Thermostructural Composite Materials Laboratory School of Materials Science and Engineering Northwestern Polytechnical University Shaanxi Xi’an710072 China School of Materials Science & Engineering Northwestern Polytechnical University Shaanxi Xi’an710072 China State Key Laboratory of Solid Lubrication Lanzhou Institute of Chemical Physics Chinese Academy of Sciences Lanzhou730000 China

Van der Waals (vdW) heterostructure composed of transitional metal dichalcogenides (TMDs) monolayers has great potential for achieving structural superlubricity. Nevertheless, searching for the heterostructures holding superlubric interface consisting of TMDs monolayers is challenging owing to the abundance and variety of constituent elements. Here, the domain features informed two-step machine learning (ML) approach is employed to conduct this challenge but imperative task. Specifically, ML models are trained and adopted to predict the complicated domain features from basic structural features for a large number of heterostructures in the search space. Then, Bayesian optimization is employed to search for the superlubric interface. Particularly, the ML models are well chained via iteratively rechaining based on small amount of high-accuracy calculations. This novel approach largely saves the computational time, and ensures the accuracy. Importantly, MoS2/WS2, MoS2/VS2, and NiS2/NbSSe heterostructures have been screened out and identified as possessing structural superlubricity. The superlubricity of MoS2/WS2 and MoS2/VS2 heterostructures are confirmed via both the first-principles calculations and molecular dynamic (MD) simulations. The measured friction coefficients at the interface of MoS2/VS2 in the friction testing are smaller by 12% ~ 36% under normal load of 1 ~ 5 N compared to MoS2/MoSe2, whose superlubricity was already proven previously. These results verify the reliability and validity of our two-step ML approach on searching for superlubric heterostructure within significantly reduced time. Not only that, this two-step ML approach suggests an effective way of searching for novel and advanced materials. © 2024, The Authors. All rights reserved.

关键词： Friction

来源：评论

学校读者我要写书评

暂无评论

Quasi-two-dimensional electron gas and weak antilocalization at the interface of SrTaO3/KTaO3 heterostructures

引用

Physical Review B 2023年第23期108卷 235114-235114页

作者： Xiaoyu Zhang Zhentao Pang Chenghao Yin Mingyuan Yan Yang-Yang Lv Yu Deng Shan-Tao Zhang National Laboratory of Solid State Microstructures College of Engineering and Applied Science & Jiangsu Key Laboratory of Artificial Functional Materials & Collaborative Innovation Center of Advanced Microstructures Nanjing University Nanjing 210023 China Department of Physics Nanjing University Nanjing 210093 China

As a potential system for realizing strong spin-orbit coupling (SOC), 5d−ATaO3 perovskite oxides have recently received extensive attention. This study presents SrTaO3/KTaO3 5d−5d heterostructures with thickness-induced crossover from quasi-two-dimensional (2D) to three-dimensional (3D) transport behaviors. The sheet carrier concentration and carrier mobility of the system depend on the SrTaO3 film thickness. The highest mobility of 430cm2V−1s−1 is observed for the heterostructure with a 16-nm-thick SrTaO3 film, which comprises coexisting 2D and 3D transport components. Weak antilocalization, anisotropic magnetoresistance, and the plane Hall effect are observed, which robustly confirm the existence of strong SOC in the heterostructure. The tunable transport and strong correlation effect make the SrTaO3/KTaO3 heterostructure not only a suitable platform for investigating basic physical phenomena but also a potential material candidate for future spin devices.

关键词： Spin-orbit coupling Monolayer films solid-solid interfaces Electron energy loss spectroscopy High-resolution transmission electron microscopy Physical deposition Resistivity measurements

来源：评论

学校读者我要写书评

暂无评论

Monolithic On-Chip Phononic Chiral Anomalous Bulk states on LiNbO3 Thin-films

arXiv

引用

arXiv 2025年

作者： Li, Zhe Qin, Zhen-Hui Wu, Shu-Mao Hao, Chen-Bei Pan, Fan-Yun Yan, Hao He, Yi-Han Zhou, Yan-Shen Yan, Xue-Jun Yu, Si-Yuan He, Cheng Lu, Ming-Hui Chen, Yan-Feng National Laboratory of Solid-State Microstructures Department of Materials Science and Engineering Nanjing University Nanjing210093 China Collaborative Innovation Center of Advanced Microstructures Nanjing University Nanjing210093 China Jiangsu Key Laboratory of Artificial Functional Materials Nanjing University Nanjing210093 China

Phononic materials are crucial for developing efficient, robust mechanical waveguides with strong transport properties, enabling advances in sensing, signal processing, energy harvesting, and microfluidics. A key motivation is their integration into monolithic systems for on-chip applications. While topological phononic materials developed in the past decade offer unidirectional edge states immune to backscattering, their integration requires large volumes to control localized small volumes' transport properties, limiting their efficiency and application in modern phononic circuits. The recently introduced chiral anomalous bulk states (CABSs) combine the advantages of topological materials with innovative boundary designs, overcoming transmission limitations and ensuring full material utilization for superior wave propagation. Here, we present the first on-chip monolithic CABS device integrated on a suspended LiNbO3 thin film. This breakthrough enables the creation of phononic waveguides with unmatched unidirectionality, low loss, and high transmission efficiency, seamlessly integrated with broadband piezoelectric transducers, and showcasing their potential for high-fidelity, broad-bandwidth microwave signal transmission. Additionally, we exploit the slow-wave characteristics of CABSs for delay lines and high-density signal processing. Tailoring wave propagation through boundary engineering opens a new paradigm for phononic/photonic device design, with implications across microelectronics, high-frequency communications, radar, and advanced sensing technologies. The work sets the stage for the future development of highly scalable, multifunctional, and robust phononic systems, unlocking new avenues for integrated acoustic technologies. Copyright © 2025, The Authors. All rights reserved.

关键词： System-on-chip

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：