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Unique temperature-dependence of polarization switching paths in ferroelectric BaTiO 3 : A molecular dynamics simulation study

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Acta Materialia 2025年

作者： Hikaru Azuma Tomohiro Ogawa Shuji Ogata Ryo Kobayashi Masayuki Uranagase Takahiro Tsuzuki Frank Wendler Graduate School of Engineering Nagoya Institute of Technology Nagoya 466-8555 Japan Laboratory for Computational Molecular Design RIKEN Center for Biosystems Dynamics Research Kobe 650-0047 Japan Department of Material Science Friedrich-Alexander University of Erlangen-Nürnberg Fürth 90762 Germany

Polarization switching in ferroelectrics under an external electric field is crucial for their application in memory devices and actuators. Experimental research has identified two distinct polarization switching processes in tetragonal BaTiO 3 (BT) when applying an external electric field in the direction opposite to the polarization: (i) direct inversion of polarization and (ii) two-step inversion composed of two-times 90° rotation of polarization. In this study, we performed molecular dynamics simulations using accurate shell-model interatomic potential to unravel the mechanisms distinguishing these two processes. We established updated shell-model parameters by fitting them to various physical properties, including phonon dispersions obtained from density-functional theory utilizing an appropriate combination of meta-generalized gradient approximation exchange-correlation functional and dispersion force correction. When applying an external electric field in the − c -direction to a tetragonal BT crystal polarized along c -direction, the polarization switches through two-times 90° rotation at low temperatures and through formation of a polarization-inverted nucleus at high temperatures. The coercive field E c ∥ along − c -direction increases with temperature at low temperatures, while decreases at high temperatures. In contrast, when the external electric field is applied along b -direction, the coercive field E c ⊥ is smaller than E c ∥ and increases monotonically with temperature. The polarization rotated in b -direction without nucleation along with deformation through orthorhombic structure. Unique temperature dependencies of E c ∥ and E c ⊥ are attributed to the pronounced fluctuations in local polarizations perpendicular to the system polarization and the proximity of temperature to the orthorhombic-tetragonal transition point. Present findings offer essential information in designing BT-based ferroelectrics with doping.

关键词： Molecular dynamics Ab initio calculation Ferroelectric Piezoelectricity Perovskites

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Exploring high transition temperature topological superconductivity in (Li1−xCoxOH)CoSb superlattices

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Physical Review B 2020年第17期102卷 174513-174513页

作者： M. U. Muzaffar Wenjun Ding Shunhong Zhang Ping Cui Zhenyu Zhang International Center for Quantum Design of Functional Materials (ICQD) Hefei National Laboratory for Physical Sciences at Microscale (HFNL) and CAS Center for Excellence in Quantum Information and Quantum Physics University of Science and Technology of China Hefei Anhui 230026 China Key Laboratory of Strongly-Coupled Quantum Matter Physics Chinese Academy of Sciences School of Physical Sciences University of Science and Technology of China Hefei Anhui 230026 China

Among the FeSe-based superconductors, (Li1−xFexOH)FeSe has been discovered as an air-stable superlattice structure harboring both high transition temperature (high-Tc) superconductivity and intriguing topological superconducting properties. Here, we use first-principles approaches to identify a chemically isovalent and structurally identical counterpart of (Li1−xFexOH)FeSe, namely, (Li1−xCoxOH)CoSb, which not only is an attractive candidate to harbor high-Tc superconductivity, but also exhibits two distinct features surrounding topology and magnetism. The rationale of this predictive design is based on the recent identification of CoSb as a layered high-Tc superconductor stabilized on SrTiO3. We first show that the superlattice structures of (Li1−xCoxOH)CoSb (x=0 or 0.25) are dynamically and thermodynamically stable. Next, we demonstrate that (Li1−xCoxOH)CoSb possesses superior superconducting properties to (Li1−xFexOH)FeSe, offering an appealing platform for realizing high-Tc superconductivity beyond the Cu- and Fe-based superconducting systems. More strikingly, we find that (LiOH)CoSb is already topologically nontrivial even without extrinsic doping in the spacer layers, thereby offering a cleaner and more ideal candidate system for realizing topological superconductivity. Furthermore, (Li1−xCoxOH)CoSb exhibits weaker elemental magnetic moments than (Li1−xFexOH)FeSe, which may provide a different angle for elucidating the microscopic mechanisms of superconductivity in these and related systems.

关键词： Superconductivity Topological superconductors High-temperature superconductors Iron-based superconductors First-principles calculations Wannier function methods

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Corrigendum to "Research note: Genetic basis of the naked-neck trait in ake chickens revealed by whole-genome sequencing" [Poultry science, Volume 104, Issue 4, April 2025, 104934]

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Poultry science 2025年第7期104卷 105166页

作者： Ronglang Cai Zhongtao Yin Shuang Gu Xuemei Deng Hesham Y A Darwish Congjiao Sun Ning Yang State Key Laboratory of Animal Biotech Breeding and Frontier Science Center for Molecular Design Breeding China Agricultural University Beijing 100193 China National Engineering Laboratory for Animal Breeding and Key Laboratory of Animal Genetics Department of Animal Genetics and Breeding Breeding and Reproduction Ministry of Agriculture and Rural Affairs College of Animal Science and Technology China Agricultural University Beijing 100193 China. Department of Applied Biotechnology Molecular Biology Researches & Studies Institute Assiut University Assiut 71526 Egypt. National Engineering Laboratory for Animal Breeding and Key Laboratory of Animal Genetics Department of Animal Genetics and Breeding Breeding and Reproduction Ministry of Agriculture and Rural Affairs College of Animal Science and Technology China Agricultural University Beijing 100193 China. Electronic address: nyang@***.

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A DTW based automatic transient identification method in nuclear power plants

A DTW based automatic transient identification method in nuc...

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2018 Transactions of the American Nuclear Society, ANS 2018 and Embedded Topical Meeting Nuclear Fuels and Structural Materials

作者： Bai, Xiaoming Ai, Honglei Wang, Xinjun Science and Technology on Reactor System Design Technology Laboratory Nuclear Power Institute of China No.328 Changshu Avenue Chengdu610213 China

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Impact of Photonic Action on the Hygroscopy of Sweet Potato Starch-Based Bioplastics from Congo

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Open Journal of Applied sciences 2022年第1期12卷 42-50页

作者： Aristide H. W. Nakavoua Anicet F. Binaki Emmanuelle S. Ouenadio Raymond G. Elenga Vincent Verney Laboratory of Natural Substances Chemistry (IRSEN) Brazzaville Congo Equipe Pluridisciplinaire en Alimentation et Nutrition P&#244le d’Excellence Régionale en Alimentation et Nutrition BP 389 Faculté de Sciences et Techniques Brazzaville Congo Laboratory for the Valorisation of Agri-Resources Ecole Normale Superieure Politechnique (ENSP) Marien Ngouabi Univer-sity Brazzaville Congo Laboratory for materials and Energy Faculty of Science and Technology (FAST) Marien Ngouabi University Brazzaville Congo Institute of Chemistry of Clermont-Ferrand (ICCF) UMR 6296 Team Design of Polymers and Macromolecules Scientist Set Cézeaux24 Avenue des Landais Clermont-Ferrand France

The work carried out here opens another perspective in the valorization of sweet potatoes produced in Congo Brazzaville other than those proposed by BOULA and all. We have shown in this work that the hydrophilic prope... 详细信息

The work carried out here opens another perspective in the valorization of sweet potatoes produced in Congo Brazzaville other than those proposed by BOULA and all. We have shown in this work that the hydrophilic property of starch which limits the production of starch-based bioplastics can be inhibited by using the effects of photonic incandescence. Indeed, light significantly impacts the bioplastic matrix causing a decrease of the sites likely to bind water molecules. However, it would be desirable to apply rheology for a better follow-up of this cross-linking phenomenon. The synthesized retrograde bioplastic having undergone a photonic stress shows better physical properties to be used as packaging and thus to answer the environmental protection.

关键词： Aging Bioplastic Ipomea batata Photonic Stress

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A DTW based automatic transient identification method in nuclear power plants

A DTW based automatic transient identification method in nuc...

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AISTech 2018 Iron and Steel technology Conference and Exposition

作者： Bai, Xiaoming Ai, Honglei Wang, Xinjun Science and Technology on Reactor System Design Technology Laboratory Nuclear Power Institute of China No.328 Changshu Avenue Chengdu610213 China

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Precision profiling of seed coat phenotypes in maize: 3D surface morphology, color, texture traits for the construction of phenotyping interaction networks

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Current Plant Biology 2025年 43卷

作者： Yanru Wang Ying Zhang Anran Song Minkun Guo Changyu Zhang Chuanyu Wang Yanxin Zhao Guanmin Huang Qingmei Men Chunjiang Zhao Xinyu Guo College of Plant Science and Technology Huazhong Agricultural University Wuhan 430070 China Information Technology Research Center Beijing Academy of Agriculture and Forestry Sciences Beijing 100097 China Beijing Key Lab of Digital Plant National Engineering Research Center for Information Technology in Agriculture Beijing 100097 China Beijing Key Laboratory of Crop Molecular Design and Intelligent Breeding Beijing 100097 China Beijing Key Laboratory of Maize DNA (DeoxyriboNucleic Acid) Fingerprinting and Molecular Breeding Maize Research Center Beijing Academy of Agriculture and Forestry Sciences Beijing 100097 China

The seed coat serves as a protective barrier between seeds and their environment. This structure plays fundamental roles in protection, environmental sensing, and germination regulation. Current phenotypic characterization methods typically measure the seed coat together with adjacent structures, including the aleurone layer and endosperm. Such combined measurements hinder accurate assessment of seed coat-specific traits. This study presents an integrated analytical approach for phenotyping isolated maize seed coats. The method combines microscopic hyperspectral imaging with atomic force microscopy (AFM), enabling quantitative assessment of 24 phenotypic indicators spanning roughness, light transmittance, color, and texture parameters. The investigation of phenotypic diversity focused on inbred lines from natural association populations. The analytical workflow involved kernel contour extraction from RGB images followed by detailed phenotypic mapping. Population-wide analysis revealed substantial phenotypic variation. Coefficients of variation ranged from 30 % to 45 % for light transmittance and color texture phenotypes, while exceeding 60 % for roughness parameters. A phenotypic interaction network was constructed to elucidate trait relationships, identifying VLD as key characteristic phenotypes in seed coat morphology. Dimensional reduction analysis highlighted 12 critical indicators: Rp, Ra, Rv, Rz, LAQ, VLI, LAD, TRGSD, TSGSH, TRGSE, CBAve, and SCAve. Germination studies demonstrated significant correlations between seed emergence rate (SER) and multiple seed coat traits, including light transmittance, color, and texture characteristics (R: −0.204 to −0.194, P < 0.05). Notable inbred lines, including Ry737, Dong46, CML486, and CML426, exhibited superior germination rates characterized by low seed coat roughness, high light transmittance, enhanced texture roughness, and increased color saturation and brightness. The methodological advances presented here provide

关键词： Maize seed coat Roughness Light transmittance Color and texture Phenotypic map Phenotypic interaction network

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Contaminants from a Former Croatian Coal Sludge Dictate the Structure of Microbiota in the Estuarine (Raša Bay) Sediment and Soil

SSRN

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SSRN 2022年

作者： Zhang, Weiting Huang, Zaixing Mo, Qianyun Sabar, Muhammad Adnan Medunić, Gordana Ivoševi, Tatjana He, Huan Urynowicz, Michael Liu, Fang-Jing Guo, Hongguang Haider, Rizwan Ali, Muhammad Ishtiaq Jamal, Asif Key Laboratory of Coal Processing and Efficient Utilization of Ministry of Education School of Chemical Engineering and Technology China University of Mining and Technology Xuzhou221116 China Department of Civil and Architectural Engineering University of Wyoming LaramieWY82071 United States Environmental Risk Control Engineering Laboratory Division of Environmental Design Kanazawa University Kanazawa920-1192 Japan Department of Geology Faculty of Science University of Zagreb Horvatovac 95 ZagrebHR-10000 Croatia Faculty of Maritime Studies University of Rijeka Studentska 2 RijekaHR-51000 Croatia College of Safety and Emergency Management and Engineering Taiyuan University of Technology Taiyuan030024 China Institute of Energy & Environmental Engineering University of the Punjab Lahore54590 Pakistan Department of Microbiology Quaid-i-Azam University Islamabad45320 Pakistan

Croatian superhigh-organic-sulfur Raša coal had been mined for nearly 400 years. The release of hazardous trace elements (HTEs) and toxic organic pollutants (TOPs) into the local environment by coal mining, preparation, and combustion activities has resulted in pollution. In this study, the diversity and composition of microbial communities in estuarine sediment and soil samples as well as community function responses to the pollutants were investigated for the first time. The results showed that following 60 years of natural attenuation, the location is still heavily polluted by polycyclic aromatic hydrocarbons (PAHs) and HTEs. Microbial analyses have shown that high concentrations of PAHs have reduced the diversity and richness of microbial communities. The pollution exerted an adverse, long-term impact on the microbial community structure and function in the brackish aquatic ecosystem. Notably, the microorganisms (e.g., Blastococcus, Nitrosococcus, Nitrosopumilus, Halodaptatus) that can degrade PAHs and sulfur-containing organic compounds may have been enriched because of the presence of organic pollutants. This study could provide a basis for the monitoring and restoration of ecosystems impacted by coal mining activities considering the expected decommission of a large number of coal plants on a global scale in the coming years due to growing global climate change concerns. © 2022, The Authors. All rights reserved.

关键词： Microorganisms

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Regiodivergent and Enantioselective Allylic C−H Alkylation of Allyl Ethers: Optimization, Scope, Mechanism and Application

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Angewandte Chemie 2025年

作者： Dr. Hongkai Wang Dr. Lijuan Song Jing Huang Dr. Fule Wu Prof. Zhuang Yang Dr. Yangbin Liu Prof. Yun-Dong Wu Prof. Xiaoming Feng Institute of Chemical Biology Shenzhen Bay Laboratory Shenzhen 518132 China School of Science Harbin Institute of Technology (Shenzhen) Shenzhen 518055 China Lab of Computational Chemistry and Drug Design State Key Laboratory of Chemical Oncogenomics Peking University Shenzhen Graduate School Shenzhen 518055 China State Key Laboratory of Biotherapy and Cancer Center National Clinical Research Center for Geriatrics West China Hospital of Sichuan University Chengdu 610041 China Key Laboratory of Green Chemistry & Technology Ministry of Education College of Chemistry Sichuan University Chengdu 610064 China

Vinyl ethers and allyl ethers are important motifs in natural products and pharmaceuticals. Among various methods toward their synthesis, direct allylic C−H functionalization of allyl ethers is one of the most efficient approaches. In this study, one of two regioisomers, a vinyl ether or an allyl ether, could be obtained, depending on whether a Lewis acid co-catalyst was present. Furthermore, branched allyl ethers were smoothly prepared in excellent regio- and enantioselectivity (up to 20 : 1 b / l , 99 % ee) by synergistic catalysis with an achiral Pd(0) complex and a chiral Lewis acid catalyst.

关键词： regiodivergence allylic C−H alkylation vinyl ethers allyl ethers rocaglaol analogues

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A Novel Unified Framework for Solving Reachability, Viability and Invariance Problems

arXiv

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arXiv 2021年

作者： Liao, Wei Liang, Taotao Wei, Xiaohui Lai, Jizhou Key Laboratory of Fundamental Science for National Defense-Advanced Design Technology of Flight Vehicle Nanjing University of Aeronautics and Astronautics Jiangsu Nanjing China State Key Laboratory of Mechanics and Control of Mechanical Structures Nanjing University of Aeronautics and Astronautics Jiangsu Nanjing China Navigation Research Center Nanjing University of Aeronautics and Astronautics Jiangsu Nanjing China

The level set method is a widely used tool for solving reachability and invariance problems. However, some shortcomings, such as the difficulties of handling dissipation function and constructing terminal conditions for solving the Hamilton-Jacobi partial differential equation, limit the application of the level set method in some problems with non-affine nonlinear systems and irregular target sets. This paper proposes a method that can effectively avoid the above tricky issues and thus has better generality. In the proposed method, the reachable or invariant sets with different time horizons are characterized by some non-zero sublevel sets of a value function. This value function is not obtained by solving a viscosity solution of the partial differential equation but by recursion and interpolation approximation. At the end of this paper, some examples are taken to illustrate the accuracy and generality of the proposed method. Copyright © 2021, The Authors. All rights reserved.

关键词： Level measurement

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