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SSRN 2024年

作者： Chraibi, Mohcine Feliciani, Claudio Haghani, Milad Jia, Xiaolu Ma, Jian Institute of Advanced Simulation Forschungszentrum Jülich GmbH Wilhelm-Johnen-Straße Jülich52428 Germany School of Engineering The University of Tokyo 7-3-1 Hongo Bunkyo-ku Tokyo113-8656 Japan Research Center for Advanced Science and Technology The University of Tokyo 4-6-1 Komaba Meguro-ku Tokyo153-8904 Japan Sydney SydneyNSW2052 Australia Beijing Key Laboratory of Traffic Engineering Beijing University of Technology 100 Pingleyuan Chaoyang District Beijing100124 China School of Transportation and Logistics Southwest Jiaotong University 999 Xi’an Road Pidu District Sichuan Chengdu611756 China

Experimental work has opened new avenues for studying crowd behavior under well-controlled conditions with desirable levels of measurement accuracy. However, unlike many other areas of behavioral science, little attention has been paid to how reproducible and transferable crowd phenomena are between different populations. As such, there is only limited knowledge about how universal and generalizable experimental observations on crowd behavior *** research explores how gender and culture impact pedestrian dynamics in single-file movement, a topic previously studied in isolation through disjointed and varied experiments. Here, for the first time, and as an attempt to investigate external validity and generalizability across cultures, we conduct the same experiment in five different countries. Each experiment examines the effects of varying gender compositions on single-file pedestrian *** observed consistent effects of different gender compositions on pedestrian movement across countries, with no significant deviations in the fundamental diagrams, especially in the bounded regime. Although there was some variability in acceleration behavior across countries. Interaction levels, clustering behavior, and pedestrian spacing patterns remained consistent between different gender compositions and countries. These results suggest that, while the behavior of collective motion varies by culture and gender composition, most aspects of pedestrian movement exhibit universal traits. Understanding these variations and commonalities can allow for better infrastructure design and planning tailored to the population of interest. © 2024, The Authors. All rights reserved.

关键词： Behavioral research

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Current-driven magnetoresistance in van der Waals spin-filter antiferromagnetic tunnel junctions with MnBi2Te4

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Physical Review Applied 2023年第4期20卷 044056-044056页

作者： Lishu Zhang Hui Li Yanyan Jiang Zishen Wang Tao Li Sumit Ghosh Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1) Forschungszentrum Jülich Jülich 52428 Germany Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials Ministry of Education Shandong University Jinan 250061 China Department of Physics National University of Singapore Singapore 117542 Singapore Department of Physics Hong Kong University of Science and Technology Clear Water Bay Kowloon Hong Kong 999077 China Institute of Physics Johannes Gutenberg-University Mainz Mainz 55128 Germany

The field of two-dimensional magnetic materials has paved the way for the development of spintronics and nanodevices with other functionalities. Utilizing antiferromagnetic materials, in addition to layered van der Waals (vdW) ferromagnetic materials, has garnered significant interest. In this work, we present a theoretical investigation of the behavior of MnBi2Te4 devices based on the nonequilibrium Green’s function method. Our results show that the current-voltage (I-V) characteristics can be influenced significantly by controlling the length of the device and bias voltage and thus allow us to manipulate the tunneling magnetoresistance (TMR) with an external bias voltage. This can be further influenced by the presence of the boron nitride layer, which shows significantly enhanced TMR by selectively suppressing specific spin channels for different magnetic configurations. By exploiting this mechanism, the observed TMR value reaches up to 3690%, which can be attributed to the spin-polarized transmission channel and the projected local density of states. Our findings on the influence of structural and magnetic configurations on the spin-polarized transport properties and TMR ratios give the potential implementation of antiferromagnetic vdW layered materials in ultrathin spintronics.

关键词： Spin polarization Transport phenomena Tunneling magnetoresistance Antiferromagnets Magnetic tunnel junctions Van der Waals systems Density functional calculations Nonequilibrium Green's function

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An Efficient Plasma Regeneration of As-Poisoned V2O5-Based Catalyst for Simultaneous Poison Removal and Activity Enhancement

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SSRN 2024年

作者： Yin, Yong Li, Kezhi Jiang, Si Peng, Yue Zhu, Tianle Sun, Yifei Li, Junhua Li, Xiang School of Energy and Power Engineering Beihang University Beijing100191 China Institute of Engineering Technology Sinopec Catalyst Co. Ltd. Beijing101111 China State Key Joint Laboratory of Environment Simulation and Pollution Control School of Environment Tsinghua University Beijing100084 China School of Materials Science and Engineering Beihang University Beijing100191 China School of Environmental Science and Engineering Hainan University Haikou570228 China Research Center for Advanced Energy and Carbon Neutrality Beihang University Beijing100191 China

Regeneration of highly toxic Arsenic (As) poisoned SCR catalysts is a huge challenge, because the strong interactions between As and the active component often leads to the loss or damage of active sites during the regeneration process. Herein, we develop a low-temperature plasma regeneration method that not only selectively removes As but also preserves the active components for commercial V2O5-WO3/TiO2 catalyst. More intriguingly, the catalyst after plasma regeneration achieves a significant catalytic performance enhancement, far surpassing the fresh V2O5-WO3/TiO2 catalyst. Under optimized regeneration conditions, the regenerated catalyst exhibits an As removal rate exceeding 99.5 ± 0.2% within 240 s, and a TOF value that was 11.1 and 2.4 times of the poisoned and fresh catalyst. Structural characterization reveals that the enhanced intrinsic activity of regenerated catalyst mainly stems from the As complete removal and subsequent transformation of monomeric VOx species into polymeric ones under H2 plasma environment. Multiple spectroscopic monitoring techniques unveil three stages in the plasma treatment process: (1) As reduction and removal, (2) surface polymerization of VOx species, and (3) vanadium embedded into TiO2 lattice. At low temperatures, the well regenerated catalysts with abundant polymeric VOx facilitate the nitrate-assisted dehydrogenation of adsorbed NH3 to key NH2 intermediates, thereby achieving superior NH3-SCR catalytic performance. This study not only provides a rapid regeneration strategy for poison selective separation from spent catalysts but also offers new insights into the precise control and design of active sites. © 2024, The Authors. All rights reserved.

关键词： Temperature

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DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials

arXiv

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arXiv 2025年

作者： Zeng, Jinzhe Zhang, Duo Peng, Anyang Zhang, Xiangyu He, Sensen Wang, Yan Liu, Xinzijian Bi, Hangrui Li, Yifan Cai, Chun Zhang, Chengqian Du, Yiming Zhu, Jia-Xin Mo, Pinghui Huang, Zhengtao Zeng, Qiyu Shi, Shaochen Qin, Xuejian Yu, Zhaoxi Luo, Chenxing Ding, Ye Liu, Yun-Pei Shi, Ruosong Wang, Zhenyu Bore, Sigbjørn Løland Chang, Junhan Deng, Zhe Ding, Zhaohan Han, Siyuan Jiang, Wanrun Ke, Guolin Liu, Zhaoqing Lu, Denghui Muraoka, Koki Oliaei, Hananeh Singh, Anurag Kumar Que, Haohui Xu, Weihong Xu, Zhangmancang Zhuang, Yong-Bin Dai, Jiayu Giese, Timothy J. Jia, Weile Xu, Ben York, Darrin M. Zhang, Linfeng Wang, Han School of Artificial Intelligence and Data Science Unversity of Science and Technology of China Hefei China AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing100871 China University of Chinese Academy of Sciences Beijing China Baidu Inc. Beijing China Department of Computer Science University of Toronto TorontoON Canada Department of Chemistry Princeton University PrincetonNJ08540 United States University of Chinese Academy of Sciences Beijing100871 China State Key Laboratory of Physical Chemistry of Solid Surfaces iChEM College of Chemistry and Chemical Engineering Xiamen University Xiamen361005 China College of Integrated Circuits Hunan University Changsha410082 China 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 Wuhan430070 China College of Science National University of Defense Technology Changsha410073 China Hunan Key Laboratory of Extreme Matter and Applications National University of Defense Technology Changsha410073 China ByteDance Research Beijing100098 China Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences Ningbo315201 China College of Materials Science and Opto-Electronic Technology University of Chinese Academy of Sciences Beijing100049 China Key Laboratory of Theoretical and Computational Photochemistry of Ministry of Education College of Chemistry Beijing Normal University Beijing100875 China Department of Geosciences Princeton University PrincetonNJ08544 United States Department of Applied Physics and Applied Mathematics Columbia University New YorkNY10027 United States IKKEM Fujian Xiamen361005 China Graduate

In recent years, machine learning potentials (MLPs) have become indispensable tools in physics, chemistry, and materials science, driving the development of software packages for molecular dynamics (MD) simulations and related applications. These packages, typically built on specific machine learning frameworks such as TensorFlow, PyTorch, or JAX, face integration challenges when advanced applications demand communication across different frameworks. The previous TensorFlow-based implementation of DeePMD-kit exemplified these limitations. In this work, we introduce DeePMD-kit version 3, a significant update featuring a multi-backend framework that supports TensorFlow, PyTorch, JAX, and PaddlePaddle backends, and demonstrate the versatility of this architecture through the integration of other MLPs packages and of Differentiable Molecular Force Field. This architecture allows seamless backend switching with minimal modifications, enabling users and developers to integrate DeePMD-kit with other packages using different machine learning frameworks. This innovation facilitates the development of more complex and interoperable workflows, paving the way for broader applications of MLPs in scientific research. Copyright © 2025, The Authors. All rights reserved.

关键词： Molecular dynamics

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Realizing High Thermoelectric Performance in N-Type Snse Polycrystals Via Cecl3 Doping

SSRN

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SSRN 2023年

作者： Li, Shan Hou, Shuaihang Liu, Haoming Yin, Li Bao, Xin Li, Juan Wang, Xiaodong Ye, Xinli Zhang, Qian School of Civil Aviation Northwestern Polytechnical University Xi’an710072 China Research & Development Institute of Northwestern Polytechnical University in Shenzhen Shenzhen518063 China School of Materials Science and Engineering Institute of Materials Genome & Big Data Harbin Institute of Technology Shenzhen518055 China Yangtze River Delta Research Institute of NPU Taicang215400 China State Key Laboratory of Advanced Welding and Joining China

SnSe is a promising thermoelectric material because of its intrinsic low lattice thermal conductivity. However, the inferior electrical transport properties restricted the thermoelectric performance of n-type SnSe polycrystals especially at lower temperature range. In this work, an effective strategy to enhance the performance of n-type SnSe polycrystals by CeCl3 doping is reported. CeCl3 doping increased both the carrier concentration and effective mass. The high weighted mobility contributed to the high power factor over the whole temperature range. Combined with the reduced thermal conductivity, a peak zT of ~1.3 at 823 K was obtained in SnSe0.92+1 mol% CeCl3 with an average zT of ~0.36 in the temperature range of 300 to 773 K. This work suggests that CeCl3 doping is an effective way to optimize the thermoelectric properties of n-type SnSe polycrystals. © 2023, The Authors. All rights reserved.

关键词： Selenium compounds

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Enhancing the high-cycle fatigue performance of GH4169 alloy by eliminating structural stress concentration through high-energy impact composite modification

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Fundamental Research 2025年

作者： Qiang Wang Guoxin Lu Ayder Nabiev Oday I. Abdullah Zhong Ji Zhong Chen Aviation Key Laboratory of Science and Technology on Advanced Corrosion and Protection for Aviation Material AECC Beijing Institute of Aeronautical Materials Beijing 100095 China MOE Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials Shandong University Jinan 250061 China Institute of Mechanics and Seismic Stability of Structures of the Academy of Sciences of the Republic of Uzbekistan Department of Theory of Mechanisms and Machines Tashkent 100125 Uzbekistan Department of Energy Engineering College of Engineering University of Baghdad Baghdad Iraq Jiangsu Key Laboratory of Advanced Manufacturing Technology Huaiyin Institute of Technology Huai’an 223001 China

Despite the advancements of traditional surface treatments like shot peening (SP) and laser shock peening (LSP) in enhancing the fatigue life of GH4169 superalloy, these techniques remain limited, particularly under high-stress concentration conditions. This study introduces a novel high-energy impact composite modification method that integrates SP and LSP to comprehensively address the fatigue strength sensitivity to stress concentration, a persistent issue for GH4169 in high-cycle fatigue applications. For the modified specimens, the fatigue limit under high-stress concentration conditions of Kt  = 3 increased from 215 MPa to 517 MPa, more than doubling. Compared to grinding, composite modification shifts fatigue crack initiation from the surface to subsurface regions, demonstrating superior fatigue resistance. The high-intensity surface modification eliminates structural stress concentration as the primary factor determining the fatigue life of the material. The concentrated stress at the carbide phase interfaces within the material, which cannot be sufficiently weakened by residual compressive stress, becomes the new weak point. The study concludes that high-energy impact composite modification offers a viable method to enhance the durability and performance of GH4169 superalloys in demanding applications.

关键词： High-energy modification GH4169 Residual stress High-cycle fatigue

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Crystalline order and disorder in dusty plasmas investigated by nonequilibrium molecular dynamics simulations

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Chinese Physics B 2019年第5期28卷 181-188页

作者： Aamir Shahzad Maogang He Sheeba Ghani Muhammad Kashif Tariq Munir Fang Yang Molecular Modeling and Simulation Laboratory Department of Physics Government College University Faisalabad (GCUF) Key Laboratory of Thermo-Fluid Science and Engineering of Ministry of Education Xi’an Jiaotong University Department of Physics University of Engineering and Technology (UET) Lahore College of Physics Civil Aviation University of China

The particle structure of a complex system has been explored through a unique Evans' s homogenous nonequilibrium molecular dynamics(HNEMD) simulation technique. The crystalline order–disorder structures(OD-structures) and the corresponding energies of three-dimensional(3 D) nonideal complex systems(NICSs) have been measured over a wide range of plasma states(■, κ) for a body-centered cubic(BCC) structure. The projected technique provides accurate ODstructures with fast convergence and applicable to very small size effect for different temperatures(≡ 1/■) and constant force field(F~*) values. The OD-structure obtained through HNEMD approach is found to be reasonable agreement and more reliable than those earlier identified by simulation approaches and experimental data of NICSs. New simulations of OD-structures show that dusty plasma remains in crystalline(strongly coupled) state at lower temperature and constant F*values, for the whole simulation runs. Our investigations show that the crystalline structure is changed and the particle structure switches from intermediate to disorder(nonideal gaseous) state with an increase of the system's temperature. It has been shown that the long range order shifts toward lower temperature with increasing κ. The presented technique exhibits that the potential energy has a maximum value when the dusty plasma remains in crystalline states(low temperatures),which confirms earlier 3 D simulation results.

关键词： nonequilibrium molecular dynamics crystalline structures nonideal complex systems dusty plasmas strongly coupled regime

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Effect of Ni on the Microstructure and Mechanical Property of Heat-Resistant Cast Al-Cu-Ce-Mn-Zr Alloys

SSRN

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SSRN 2022年

作者： Su, Xiang Bu, Chuncheng Qu, Hongjie Qi, Zhixiang Cao, Yuede Siddique, Suniya Shen, Honglei Zhang, Yiwei Jiang, Liyi Cook, Nicholas John School of Aviation and Mechanical Engineering Changzhou Institute of Technology 666 Liaohe Road Changzhou213032 China MIIT Key Laboratory of Advanced Metallic and Intermetallic Materials Technology Engineering Research Center of Materials Behavior and Design Ministry of Education Nanjing University of Science and Technology 200 Xiaolingwei Road Nanjing210094 China School of Mechanical Engineering Nanjing Institute of Technology 1 Hongjing Road Nanjing211167 China Horto-Logic Limited 1122 Ashland Ave St PaulMN55104 United States

In order to enhance the elevated-temperature mechanical performance and study the effect of Ni-containing intermetallic compounds on the mechanical property, the variations of microstructure and tensile properties of Al-8.4Cu-2.3Ce-1.0Mn-0.2Zr-xNi (x=0, 0.5, 1.0, 2.0, 4.0) were investigated. Results show that Ni-containing Al7Cu4Ni is formed and the morphology of Al7Cu4Ni gradually develops into coarse reticular-like shape with addition of Ni, while the thermally stable Al8CeCu4 and Al24MnCu8Ce3 phases disappear when Ni content is no less than 1.0%. It turns out that adding 0.5% Ni has significantly improved the elevated-temperature tensile performance, and the ultimate tensile strength, yield strength, and elongation at 400 ℃ reach 105 MPa, 85 MPa, and 16.5%, respectively. The optimal elevated-temperature mechanical performance is attributed to synergism-enhanced action of the thermo-stable Al8CeCu4, Al24MnCu8Ce3, Al16Cu4Mn2Ce, and Al7Cu4Ni at grain boundary and nano-sized Al20Cu2Mn3 and Al2Cu inside grain. A typical brittle fracture is dominating at ambient temperature, but the fracture mode at 400 ℃ is changed from ductile fracture to ductile and brittle mixed fracture with the increase of Ni. © 2022, The Authors. All rights reserved.

关键词： Microstructure

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Realizing High Conversion Efficiency in All-ZrCoSb-Based Half-Heusler Thermoelectric Power Generators

SSRN

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SSRN 2023年

作者： Li, Shan Bao, Xin Yin, Li Ye, Xinli Mao, Jun Zhang, Qian School of Civil Aviation Northwestern Polytechnical University Xi’an710072 China Research & Development Institute Northwestern Polytechnical University in Shenzhen Shenzhen518063 China Yangtze River Delta Research Institute of Northwestern Polytechnical University Suzhou215400 China School of Materials Science and Engineering Institute of Materials Genome & Big Data Harbin Institute of Technology Shenzhen518055 China State Key Laboratory of Advanced Welding and Joining China

ZrCoSb-based thermoelectric materials exhibit promising potential for power generation applications due to their high performance in both p- and n-type constituents. In this work, a newly developed all-ZrCoSb-based module achieves a maximum conversion efficiency of ~9.3% at a temperature difference of 668 K. This high conversion efficiency is enabled by the enhanced average thermoelectric properties for both types of ZrCoSb-based materials via Bi alloying and Sn/Ni doping. The hole and electron carrier concentrations were tuned to match the theoretically predicted optimized values, contributing to high weight mobility and power factor. Additionally, the increased mass and strain field fluctuations enhance point defect scattering, leading to a significant reduction in the lattice thermal conductivity of ZrCoSb. Consequently, peak zT values of ~1.2 and ~1.0 at 973 K were respectively obtained in p-type ZrCo(Sb0.5Bi0.5)0.85Sn0.15 and n-type ZrCo0.85Ni0.15Sb0.5Bi0.5, resulting in high average zT values of ~0.75 and ~0.51 in the temperature of 300 to 973 K. This work underscores the significant potential of all-ZrCoSb-based half-Heuslers in waste heat recovery. © 2023, The Authors. All rights reserved.

关键词： Waste heat

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Origin of versatile polarization state in CuInP2S6

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Physical Review B 2023年第16期108卷 L161406-L161406页

作者： Xuanlin Zhang Chengcheng Xiao Zeying Zhang Luqi Dong Hui Pan Chao Cao Shengyuan A. Yang Su-huai Wei Yunhao Lu State Key Laboratory of Silicon and Advanced Semiconductor Materials School of Materials Science and Engineering Zhejiang University Hangzhou 310027 China School of Physics Zhejiang University Hangzhou 310027 China Departments of Materials and Physics and the Thomas Young Centre for Theory and Simulation of Materials Imperial College London London SW7 2AZ United Kingdom College of Mathematics and Physics Beijing University of Chemical Technology Beijing 100029 China Institute of Applied Physics and Materials Engineering University of Macau Macao S. A. R. China Beijing Computational Science Research Center Beijing 100193 China

Exotic electric polarization-related phenomena have recently been reported in layered van der Waals material such as CuInP2S6 and its derivatives, but the physical origin for such behaviors, especially the formation of quadrupole-well ferroelectric states and the anomalous polarization switching between these states, has not been clearly understood. Here, we provide a simple theoretical explanation using group theory analysis, highlighting the role of local symmetry-determined orbital interactions between copper ions and surrounding ligands. Based on this theory, we predict a surprising effect: carrier doping, which is commonly believed to suppress electric polarization, can lead to enhanced polarization in CuInP2S6. Our first-principles simulations confirm this unusual effect and further show that an elevated hole doping level can cause electric polarization to give way to emerging ferromagnetism. Our results not only pave a way to realize ferroelectric metals, but also broaden the scope of magnetoelectric coupling mechanisms and may help enrich the potential applications of layered ferroelectric materials in the future.

关键词： Electric polarization Van der Waals systems Quantum group symmetries Density functional theory

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