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Chiral Dirac Fermion in a Collinear Antiferromagnet

Chinese Physics Letters 2023年第12期40卷 84-91页

作者：张奥邓可盛洁明刘鹏飞 Shiv Kumar Kenya Shimada 江志诚刘正太沈大伟李嘉裕任俊王乐周良 Yoshihisa Ishikawa Takashi Ohhara Qiang Zhang Garry McIntyre Dehong Yu 刘恩克吴留锁陈朝宇刘奇航 Shenzhen Institute for Quantum Science and Technology and Department of Physics Southern University of Science and TechnologyShenzhen 518055China Academy for Advanced Interdisciplinary Studies Southern University of Science and TechnologyShenzhen 518055China Hiroshima Synchrotron Radiation Centre Hiroshima UniversityHigashi-HiroshimaHiroshima 739-0046Japan State Key Laboratory of Functional Materials for Informatics and Center for Excellence in Superconducting Electronics Shanghai Institute of Microsystem and Information TechnologyChinese Academy of SciencesShanghai 200050China Neutron Science and Technology Center Comprehensive Research Organization for Science and SocietyTokaiIbaraki 319-1106Japan Neutron Science Section J-PARC CenterJapan Atomic Energy AgencyIbaraki 319-1195Japan Neutron Science Division Oak Ridge National LaboratoryOak RidgeTennessee 37831USA Australian Nuclear Science and Technology Organisation Locked bag 2001Kirrawee DCNew South Wales 2232Australia State Key Laboratory for Magnetism Institute of PhysicsChinese Academy of SciencesBeijing 100190China

In a Dirac semimetal, the massless Dirac fermion has zero chirality, leading to surface states connected adiabatically to a topologically trivial surface state as well as vanishing anomalous Hall effect. Recently, it is predicted that in the nonrelativistic limit of certain collinear antiferromagnets, there exists a type of chiral“Dirac-like” fermion, whose dispersion manifests four-fold degenerate crossing points formed by spin-degenerate linear bands, with topologically protected Fermi arcs. Such an unconventional chiral fermion, protected by a hidden SU(2) symmetry in the hierarchy of an enhanced crystallographic group, namely spin space group, is not experimentally verified yet. Here, by angle-resolved photoemission spectroscopy measurements, we reveal the surface origin of the electron pocket at the Fermi surface in collinear antiferromagnet CoNb3S6. Combining with neutron diffraction and first-principles calculations, we suggest a multidomain collinear antiferromagnetic configuration, rendering the the existence of the Fermi-arc surface states induced by chiral Dirac-like *** work provides spectral evidence of the chiral Dirac-like fermion caused by particular spin symmetry in CoNb_(3)S_(6), paving an avenue for exploring new emergent phenomena in antiferromagnets with unconventional quasiparticle excitations.

关键词： Fermi Dirac chiral

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Simultaneously Catalyze 1,3-Dioxolane Polymerization and Construct a Hybrid Protection Layer on Lithium Anode by Inf3 Catalyst

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SSRN 2023年

作者： Yang, Xueting Xu, Jie Ye, Dezhan Jiang, Xiancai Chen, Yazhou Ye, Xianke State Key Laboratory of New Textile Materials and Advanced Processing Technologies Wuhan Textile University No.1 Yangguang Avenue Jiangxia District Hubei Wuhan430200 China School of Materials Science and Engineering Wuhan Textile University No.1 Yangguang Avenue Jiangxia District Hubei Wuhan430200 China School of Chemical Engineering Fuzhou University Fuzhou350108 China Hubei Kediya Technology Company Yunlong Avenue Zengdu District Hubei Suizhou441300 China

The uncontrollable growth of lithium dendrites and low columbic efficiency in liquid electrolytes seriously impede the development of high-performance lithium-metal batteries. The emerging approach of in-situ polymerization of solid polymer electrolytes (SPEs) based on 1,3-dioxolane (DOL) provides a new method of solving the high interfacial impedance and unstable long cycling performance of Lithium metal battery. Until now, the role of Lewis acid catalysts on the DOL polymerization has only been limited as the catalyst, nevertheless their alloying ability with Li metal has been ignored, which is important to the formation of artificial SEI as additives. Here, InF3 catalyst was adopted to simultaneously initiate the polymerization of DOL and construct a LiF/LixIn based composite SEI layer through its reaction with Li metal. Electrochemical measurement results show that its oxidation potential is up to 4.5V and the Li+ transference number is 0.39. Compared with SnF2 catalyst and commercial electrolyte, PDOL with InF3 catalyst show lower interfacial resistances, much uniform lithium deposition and higher Li plating/striping efficiencies. After 500 cycles at 0.5C, the assembled Li/LiFePO4 solid battery delivers a 118mAh/g and 75% capacity retention, with high average Coulombic efficiency of 99.9%. This innovative and facile strategy of dual functional InF3 on the in-situ polymerization of DOL and SEI formation provides new ideas for design solid polymer electrolytes. © 2023, The Authors. All rights reserved.

关键词： Catalysts

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Atomic-Scale Three-Dimensional Irradiation-Induced Defect Kinetics Models for Bcc Fe-Based Alloys

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SSRN 2024年

作者： Lin, Pan-Dong Nie, Jun-Feng Cui, Shu-Gang Cui, Wen-Dong He, Lei Xiao, Guiyong Lu, Yu-Peng Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials Ministry of Education Shandong University Jinan250061 China Institute of Nuclear and New Energy Technology Key Laboratory of Advanced Reactor Engineering and Safety Ministry of Education Tsinghua University Beijing100084 China School of Materials Science and Engineering Shandong University Jinan250061 China

Irradiation produces various three-dimensional irradiation defects in bcc Fe-based alloys. The interaction between these irradiation defects and dislocations could lead to macroscopic hardening and embrittlement. In this study, molecular dynamics (MD) and machine learning were conducted to study three-dimensional void- and Cu-cluster-induced kinetics models under interaction with dislocations in body-centered cubic (bcc) Fe-based alloys. Results show that the dislocation length increased linearly with an increase in the size of the defects after the interaction. In addition, the number of atoms in the Cu-rich cluster and the reduced number of vacancies in the voids had a square relationship with the defect size. According to this mechanism, atomic-scale three-dimensional irradiation-induced defect kinetics models were developed and incorporated into the crystal plasticity finite element model (CPFEM). We also analyzed the contributions of various defects to the increase in the yield stress during the CPFEM simulation. This work can indeed deepen the understanding of irradiation effect in Fe-based alloys. © 2024, The Authors. All rights reserved.

关键词： Molecular dynamics

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DPA-2:a large atomic model as a multitask learner

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npj Computational materials 2024年第1期10卷 185-199页

作者： Duo Zhang Xinzijian Liu Xiangyu Zhang Chengqian Zhang Chun Cai Hangrui Bi Yiming Du Xuejian Qin Anyang Peng Jiameng Huang Bowen Li Yifan Shan Jinzhe Zeng Yuzhi Zhang Siyuan Liu Yifan Li Junhan Chang Xinyan Wang Shuo Zhou Jianchuan Liu Xiaoshan Luo Zhenyu Wang Wanrun Jiang Jing Wu Yudi Yang Jiyuan Yang Manyi Yang Fu-Qiang Gong Linshuang Zhang Mengchao Shi Fu-Zhi Dai Darrin M.York Shi Liu Tong Zhu Zhicheng Zhong Jian Lv Jun Cheng Weile Jia Mohan Chen Guolin Ke Weinan E Linfeng Zhang Han Wang AI for Science Institute BeijingP.R.China DP Technology BeijingP.R.China Academy for Advanced Interdisciplinary Studies Peking UniversityBeijingP.R.China State Key Lab of Processors Institute of Computing TechnologyChinese Academy of SciencesBeijingP.R.China University of Chinese Academy of Sciences BeijingP.R.China HEDPS CAPTCollege of EngineeringPeking UniversityBeijingP.R.China Ningbo Institute of Materials Technology and Engineering Chinese Academy of SciencesNingboP.R.China CAS Key Laboratory of Magnetic Materials and Devices and Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology Chinese Academy of SciencesNingboP.R.China School of Electronics Engineering and Computer Science Peking UniversityBeijingP.R.China Shanghai Engineering Research Center of Molecular Therapeutics&New Drug Development School of Chemistry and Molecular EngineeringEast China Normal UniversityShanghaiP.R.China Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine and Department of Chemistry and Chemical BiologyRutgers UniversityPiscatawayNJUSA Department of Chemistry Princeton UniversityPrincetonNJUSA College of Chemistry and Molecular Engineering Peking UniversityBeijingP.R.China Yuanpei College Peking UniversityBeijingP.R.China School of Electrical Engineering and Electronic Information Xihua UniversityChengduP.R.China State Key Laboratory of Superhard Materials College of PhysicsJilin UniversityChangchunP.R.China Key Laboratory of Material Simulation Methods&Software of Ministry of Education College of PhysicsJilin UniversityChangchunP.R.China International Center of Future Science Jilin UniversityChangchunP.R.China Key Laboratory for Quantum Materialsof Zhejiang Province Department of PhysicsSchool of ScienceWestlake UniversityHangzhouP.R.China Atomistic Simulations Italian Institute of TechnologyGenovaItaly State Key Laboratory of Physical Chemistry of Solid Surface iChEMCollege of Chemistry and Chemical EngineeringXiame

The rapid advancements in artificial intelligence(AI)are catalyzing transformative changes in atomic modeling,simulation,and ***-driven potential energy models havedemonstrated the capability to conduct large-scale,long-duration simulations with the accuracy of ab initio electronic structure ***,the model generation process remains a bottleneck for large-scale *** propose a shift towards a model-centric ecosystem,wherein a large atomic model(LAM),pretrained across multiple disciplines,can be efficiently fine-tuned and distilled for various downstream tasks,thereby establishing a new framework for molecular *** this study,we introduce the DPA-2 architecture as a prototype for ***-trained on a diverse array of chemical and materials systemsusing a multi-task approach,DPA-2demonstrates superior generalization capabilities across multiple downstream tasks compared to the traditional single-task pre-training and fine-tuning *** approach sets the stage for the development and broad application of LAMs in molecular and materials simulation research.

关键词： DPA establishing thereby

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Exploring the Impact of Pre-Existing Helium Bubbles on Nanoindentation in Tungsten Through Molecular Dynamics Simulation

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SSRN 2024年

作者： Lin, Pan-Dong Nie, Jun-Feng Cui, Shu-Gang Cui, Wen-Dong He, Lei Xiao, Gui-Yong Lu, Yu-Peng Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials Ministry of Education Shandong University Jinan250061 China Institute of Nuclear and New Energy Technology Key Laboratory of Advanced Reactor Engineering and Safety Ministry of Education Tsinghua University Beijing100084 China School of Materials Science and Engineering Shandong University Jinan250061 China

Gaining insight into the underlying mechanisms driving nanoindentation-induced behavior in tungsten is essential for comprehending its mechanical properties. Although the plasticity of conventional pure tungsten under nanocontact conditions is well understood, these theoretical constructs may become inadequate when applied to irradiated tungsten due to the interplay between helium bubbles and dislocations. Here, we employed an integrated approach, combining crystal defect theories, molecular dynamics simulations, and machine learning, to explore the initiation and progression of dislocations in tungsten containing helium bubbles during nanoindentation, focusing on elucidating the impact of helium bubbles. In contrast to the typical dislocation nucleation in pure tungsten, the presence of helium bubbles mitigates local shear strain, thereby hindering dislocation nucleation and propagation, leading to a reduction of indentation force. Additionally, we conducted a comparative analysis between samples with and without helium bubbles, examining factors such as atomic displacement, strain localization parameters, dislocation line length, and stress component distribution. More importantly, a significant outcome of our study is the establishment of a relationship between the consistent alteration in the shape of helium bubbles and their size during micro-scale nanoindentation, achieved through machine learning techniques. Our findings reveal that the area occupied by helium bubbles post-nanoindentation is inversely correlated with indentation depth and directly linked to helium bubble size. These discoveries represent a notable advancement in understanding the effects of irradiation to a certain degree. © 2024, The Authors. All rights reserved.

关键词： Nanoindentation

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Practical high-performance lead-free piezoelectrics:structural flexibility beyond utilizing multiphase coexistence

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National Science Review 2020年第2期7卷 355-365页

作者： Qing Liu Yichi Zhang Jing Gao Zhen Zhou Dong Yang Kai-Yang Lee Andrew Studer Manuel Hinterstein Ke Wang Xiaowen Zhang Longtu Li Jing-Feng Li State Key Laboratory of New Ceramics and Fine Processing School of Materials Science and Engineering Tsinghua University Institute for Applied Materials Karlsruhe Institute of Technology Australian Centre for Neutron Scattering Australian Nuclear Science and Technology Organisation

Due to growing concern for the environment and human health, searching for high-performance lead-free piezoceramics has been a hot topic of scientific and industrial research. Despite the significant progress achieved toward enhancing piezoelectricity, further efforts should be devoted to the synergistic improvement of piezoelectricity and its thermal stability. This study provides new insight into these topics.A new KNN-based lead-free ceramic material is presented, which features a large piezoelectric coefficient(d) exceeding 500 pC/N and a high Curie temperature(T) of ～200℃. The superior piezoelectric response strongly relies on the increased composition-induced structural flexibility due to lattice softening and decreased unit cell distortion. In contrast to piezoelectricity anomalies induced via polymorphic transition, this piezoelectricity enhancement is effective within a broad temperature range rather than a specific small range. In particular, a hierarchical domain architecture composed of nano-sized domains along the submicron domains was detected in this material system, which further contributes to the high piezoelectricity.

关键词： piezoelectricity lead-free potassium–sodium niobite structural flexibility temperature stability

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Hybrid architecture design enhances the areal capacity and cycling life of low-overpotential nanoarray oxygen electrode for lithium–oxygen batteries

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Journal of Energy Chemistry 2020年第7期29卷 248-255,I0008页

作者： Liang Xiao Duo Wang Ming Li Bohua Deng Jinping Liu School of Chemistry Chemical Engineering and Life ScienceWuhan University of TechnologyWuhan 430070HubeiChina State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070HubeiChina

Transition metal oxide(TMO)nanoarrays are promising architecture designs for self-supporting oxygen electrodes to achieve high catalytic activities in lithium-oxygen(Li-O2)***,the poor conductive nature of TMOs and the confined growth of nanostructures on the limited surfaces of electrode substrates result in the low areal capacities of TMO nanoarray electrodes,which seriously deteriorates the intrinsically high energy densities of Li-O2 ***,we propose a hybrid nanoarray architecture design that integrates the high electronic conductivity of carbon nanoflakes(CNFs)and the high catalytic activity of Co3 O4 nanosheets on carbon cloth(CC).Due to the synergistic effect of two differently featured components,the hybrid nanoarrays(Co3 O4-CNF@CC)achieve a high reversible capacity of3.14 mA h cm-2 that cannot be achieved by only single ***,CNFs grown on CC induce the three-dimensionally distributed growth of ultrafine Co3 O4 nanosheets to enable the efficient utilization of ***,with the high catalytic efficiency,hybrid Co3 O4-CNF@CC also achieves a more prolonged cycling life than pristine TMO *** present work provides a new strategy for improving the performance of nanoarray oxygen electrodes via the hybrid architecture design that integrates the intrinsic properties of each component and induces the three-dimensional distribution of catalysts.

关键词： Hybrid architecture Nanoarray oxygen electrode Synergistic effect Three-dimensional current collector Lithium-oxygen batteries

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Synthesis and Application of Bipo4: Eu3+/Sio2/Agbr Phosphor

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SSRN 2024年

作者： Li, Huiya Wang, Xiaomeng Li, Ran Li, Huiting Xie, Jixing Jiao, Yunhong Ma, Haiyun Xu, Jianzhong Qu, Hongqiang Wang, Liyong College of Chemistry and Materials Science State Key Laboratory of New Pharmaceutical Preparations and Excipients The Flame Retardant and Processing Technology Engineering Research Center Hebei University No. 180 Wusi Road Baoding071002 China

In this work, BiPO4: Eu3+ composite decorated by SiO2 and AgBr was successfully synthesized by a facile two-step deposition precipitation method. The structure, morphology and composition of obtained samples were characterized by X-ray diffraction (XRD), Scanning electron microscope (SEM), X-ray photoelectron spectroscopy (XPS), Fourier transform infrared spectrometer (FTIR), diffuse reflectance spectroscopy (DRS), Photoluminescence Spectroscopy (PL) and Electrochemical impedance spectroscopy (EIS) techniques. Furthermore, luminescent and catalytic properties were investigated. The results show that the fluorescence intensities of the samples obviously enhance after SiO2 modification. In addition, the optimized phosphor can be potentially used as a red phosphor in fluorescent films and LEDs. Furthermore, the synthesized BPO: Eu3+/SiO2/AgBr exhibited high performance in the catalytic reduction of 4-nitrophenol (4-NP). Thus, these results provide a concise direction for the design of composites that can be used for the versatile removal of organics and phosphors development. © 2024, The Authors. All rights reserved.

关键词： Bromine compounds

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Understanding Stacking Fault Tetrahedron Formation in Irradiated F321 Stainless Steel: A Fusion of Transmission Electron Microscopy, Molecular Dynamics, and Machine Learning

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SSRN 2024年

作者： Lin, Pan-Dong Nie, Jun-Feng Cui, Wen-Dong He, Lei Cui, Shu-Gang Gu, Guo-Chao Xiao, Gui-Yong Lu, Yu-Peng Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials Ministry of Education Shandong University Jinan250061 China Institute of Nuclear and New Energy Technology Key Laboratory of Advanced Reactor Engineering and Safety of Ministry of Education Tsinghua University Beijing100084 China School of Materials Science and Engineering Shandong University Jinan250061 China

The stacking fault tetrahedron (SFT) formation displays a pronounced size effect, progressing from vacancy equilateral triangular plate to perfect SFT, and eventually to truncated SFT, as demonstrated in numerous irradiated face-centered cubic metals. However, the presence of distinct SFT structures in F321 stainless steel has not been reported. This study explored the SFT formation mechanism in irradiated F321 stainless steel using transmission electron microscopy (TEM), molecular dynamics (MD) simulations, and machine learning. SFTs, Frank loops, and Lomer-Cottrell locks were found to be widely generated in the irradiated F321 steel. The critical size for truncated and perfect SFTs was determined using MD simulations;the results were consistent with the theoretical predictions. Additionally, twin boundaries found by TEM facilitated the formation of perfect SFTs, which could be attributed to the elevated tensile stress and higher interstitial concentration near the boundaries. Moreover, interstitial Frank loops also facilitated the formation of perfect SFTs. This study also explored the influence of variations in Ni and Cr concentrations on the critical size n1 for the transition from vacancy plates to perfect SFTs and n2 for the transition from perfect SFTs to truncated SFTs, using a combination of MD and machine learning methods. As the Ni concentration increased and the Cr concentration decreased, n1 and n2 increased;conversely, the critical sizes decreased when the Ni concentration decreased and the Cr concentration increased. These insights reveal the systematic mechanism of SFT formation under varied conditions, offering new perspectives for understanding the nano-defects in F321 stainless steel. © 2024, The Authors. All rights reserved.

关键词： Stainless steel

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Quadratic phase mismatch in multisoliton interferograms based on time-stretched dispersive Fourier transformation

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Physical Review A 2024年第5期109卷 053524-053524页

作者： Zeqing Li Benhai Wang Wenbin He Qi Huang Xiaocong Wang Xintong Zhang Meng Pang State Key Laboratory of High Field Laser Physics and CAS Center for Excellence in Ultra-intense Laser Science Russell Centre for Advanced Lightwave Science Center of Materials Science and Optoelectronics Engineering Innovation and Integration Center of New Laser Technology Department of Optics and Optical Engineering

The time-stretched dispersive Fourier transform method (TS-DFT) has been widely used to analyze multisoliton structures in ultrafast lasers, featuring shot-by-shot access to their spectral interferograms. Most exemplary structures consist of two interacting solitons whose spacing and relative phase can be simply retrieved from their interferograms mapped in time domain by TS-DFT. However, such analysis has not been elaborated for structures with more solitons that could result in a complicated TS-DFT signal. Here we report our theoretical inference of a deterministic discrepancy when retrieving structures consisting of more than two solitons with their TS-DFT signal. We unveil the underlying source of these discrepancies as a result of the quadratic phase mismatch induced by TS-DFT and correspondingly propose an improved retrieval method. Our work may provide a theoretical guideline for conducting unambiguous analysis of complex multipulse structures using TS-DFT, particularly when the dispersive stretching ratio is limited.

关键词： Classical optics Lasers Optical solitons

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