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An ab-initio deep neural network potential to study the effect of density on the thermal decomposition mechanism of RDX

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Chemical Physics Letters 2025年 876卷

作者： Zhiyang Chen Huaxin Liu Yinhua Ma Fangjian Shang Meiheng Lv Danna Song Shuhui Yin Jianyong Liu School of Science Dalian Maritime University Dalian 116026 PR China Research Center of Advanced Biological Manufacture Dalian National Laboratory for Clean Energy Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 PR China College of Aeronautical Engineering Shandong university of aeronautics Binzhou 256603 PR China College of Science Shenyang University of Chemical Technology Shenyang 110142 PR China Key Laboratory of Materials Modification by Laser Ion and Electron Beams (Dalian University of Technology) Ministry of Education Dalian 116024 PR China

A novel neural network potential (NNP) model is developed to analyze the thermal decomposition mechanism in multi-density Cyclotrimethylenetrinitramine (RDX). The model combines the accuracy of ab initio molecular dynamics (AIMD) with the efficiency of empirical force fields. Simulations indicate that increased density accelerates reaction kinetics but reduces reaction completion. A reaction network with two primary channels was constructed by evaluating critical energy barriers using transition state theory and quantum chemical analysis. Results demonstrate that the NNP method accurately captures microscopic mechanisms, such as C–NO₂ bond cleavage and NO₂ radical chain reactions, providing a universal framework for studying the C/H/O/N-based materials.

关键词： Pyrolysis

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Reducing Detrimental Defects for High-Performance Metal Halide Perovskite Solar Cells

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advanced Materials 2020年第17期132卷 6740-6764页

作者： Ono, Luis K. Liu, Shengzhong [Frank] Qi, Yabing 1919-1 Tancha Onna-son Kunigami-gun Okinawa904-0495 Japan Dalian National Laboratory for Clean Energy iChEM Dalian Institute of Chemical Physics Chinese Academy of Sciences 457 Zhongshan Road Dalian116023 China Key Laboratory of Applied Surface and Colloid Chemistry Ministry of Education Shaanxi Key Laboratory for Advanced Energy Devices Shaanxi Engineering Lab for Advanced Energy Technology School of Materials Science and Engineering Shaanxi Normal University Xi’an710119 China

In several photovoltaic (PV) technologies, the presence of electronic defects within the semiconductor band gap limit the efficiency, reproducibility, as well as lifetime. Metal halide perovskites (MHPs) have drawn great attention because of their excellent photovoltaic properties that can be achieved even without a very strict film-growth control processing. Much has been done theoretically in describing the different point defects in MHPs. Herein, we discuss the experimental challenges in thoroughly characterizing the defects in MHPs such as, experimental assignment of the type of defects, defects densities, and the energy positions within the band gap induced by these defects. The second topic of this Review is passivation strategies. Based on a literature survey, the different types of defects that are important to consider and need to be minimized are examined. A complete fundamental understanding of defect nature in MHPs is needed to further improve their optoelectronic functionalities. © 2019 Die Autoren.

关键词： Metal halides

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Electron-Phonon Coupling Suppression by Enhanced Lattice Rigidity in 2D Perovskite Single Crystals for High-Performance X-Ray Detection

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advanced materials (Deerfield Beach, Fla.) 2023年第7期35卷 e2208875页

作者： Bobo Zhang Tao Zheng Jiaxue You Chuang Ma Yucheng Liu Lu Zhang Jun Xi Guohua Dong Ming Liu Shengzhong Frank Liu Key Laboratory of Applied Surface and Colloid Chemistry Ministry of Education Shaanxi Key Laboratory for Advanced Energy Devices Shaanxi Engineering Lab for Advanced Energy Technology International Joint Research Center of Shaanxi Province for Photoelectric Materials Science Institute for Advanced Energy Materials School of Materials Science and Engineering Shaanxi Normal University Xi'an 710119 China. State Key Laboratory of Solidification Processing Northwestern Polytechnical University Xi'an 710072 China. Key Laboratory for Physical Electronics and Devices of the Ministry of Education & Shaanxi Key Lab of Information Photonic Technique School of Electronic Science and Engineering Xi'an Jiaotong University No. 28 Xianning West Road Xi'an 710049 China. The Electronic Materials Research Laboratory Key Laboratory of the Ministry of Education & International Center for Dielectric Research School of Electronic Science and Engineering State Key Laboratory for Mechanical Behavior of Materials Xi'an Jiaotong University Xi'an 710049 China. Dalian National Laboratory for Clean Energy iChEM Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 China. University of the Chinese Academy of Sciences Beijing 100039 China.

2D Dion-Jacobson (DJ) perovskite single crystals (PSCs) usually demonstrate better X-ray detection performance than Ruddlesden-Popper (RP) PSCs. However, the mechanism of the improved performance is still elusive. Here, by the aid of strong interactions between dimethylbiguanide (DGA) and PbI , a novel DJ-perovskitoid (DGA)PbI is designed. From the comparison of (DGA)PbI to other 2D PSCs, it is discovered that the tiniest lattice distortion and increased hydrogen bonds in the atom-scaled analysis strengthen lattice rigidity and weaken electron-phonon coupling to suppress disordered scattering of carriers, resulting in significantly improved carrier transport and stability. Therefore, high carrier mobility (78.1 cm V s ) and a pronounced sensitivity of 4869.0 µC Gy cm are achieved using (DGA)PbI , which are the best in 2D Pb-based PSC devices to date. Finally, the (DGA)PbI devices exhibit good spatial resolution in X-ray imaging and excellent long-term stability to work as a promising candidate for medical diagnostics and nondestructive determination.

关键词： 2D perovskite X-ray detection electron-phonon coupling high sensitivity lattice rigidity

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Research on 3D Virtual Training Courseware Development System of Civil Aircraft Based on Virtual Reality technology

Research on 3D Virtual Training Courseware Development Syste...

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作者： Yongliang Tian Ming Li Hu Liu Siliang Liu Rong Yin Aircraft Advanced Design Technology Key Laboratory of Ministry of Industry School of Aeronautical Science &Engineering Beihang University

The application of 3 D(three-dimensional) virtual reality technology for theoretical and interactive training of civil aircraft has become a development tendency. However, there still remains problems in the lack of modifiability and the complexity of development process in this application. In this paper, based on analysis of the training content requirements and characteristics of virtual reality technology, the 3 D virtual training courseware for civil aircraft is divided into component recognition courseware, gas/liquid flow courseware, mechanism action courseware, and disassembly/assembly courseware. The function requirements of 3 D virtual training courseware are analyzed, and a design scheme of 3 D virtual training courseware development system for civil aircraft including system architecture design, virtual reality engine selection and courseware flow and logic editing was proposed. Finally, a sample courseware application test was conducted for four types of courseware.

关键词： Virtual Reality Civil Aircraft Virtual Training Human-Computer Interaction

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Complicated magnetic structure and its strong correlation with the anomalous Hall effect in Mn3Sn

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Physical Review B 2020年第14期101卷 144422-144422页

作者： Yuzhu Song Yiqing Hao Shaobo Wang Ji Zhang Qingzhen Huang Xianran Xing Jun Chen Beijing Advanced Innovation Center for Materials Genome Engineering and School of Mathematics and Physics University of Science and Technology Beijing Beijing 100083 China State Key Laboratory of Surface Physics and Department of Physics Fudan University Shanghai 200433 China Institute of Microstructure and Property of Advanced Materials Beijing University of Technology Beijing 100124 China School of Materials Science and Engineering Nanjing University of Science and Technology Nanjing 210094 China NIST Center for Neutron Research National Institute of Standards and Technology Gaithersburg Maryland 20899-6102 USA Beijing Advanced Innovation Center for Materials Genome Engineering and Institute of Solid State Chemistry University of Science and Technology Beijing Beijing 100083 China

The large anomalous Hall effect (AHE) has recently been found in noncollinear antiferromagnet Mn3Sn. However, the complex magnetic structure and its correlation with the AHE remain unclear. Here we investigate the magnetic structure of Mn3Sn completely by means of both the temperature and magnetic field dependence of neutron power diffraction. This study establishes the possible incommensurate magnetic structure models and extracts the temperature evolution of the magnetic moment of the Mn atom over the whole temperature range for Mn3Sn. The large AHE of polycrystalline bulk Mn3Sn is measured in detail. By comparing the temperature dependence of the spontaneous component of the AHE and the magnetic moment, direct experimental evidence reveals that the triangular antiferromagnetic ordered moment of the Mn atom controls the change in the AHE of Mn3Sn. This study provides the possibility to control the AHE of functional materials via changing the magnetic structure.

关键词： Anomalous Hall effect Magnetic interactions Magnetism Neutron diffraction Resistivity measurements

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Polymer Boosts High Performance Perovskite Solar Cells: A Review

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advanced Optical Materials 2023年第1期12卷

作者： Yabin Ma Jinghao Ge Alex K.-Y. Jen Jiaxue You Shengzhong (Frank) Liu Key Laboratory of Applied Surface and Colloid Chemistry Ministry of Education Shaanxi Key Laboratory for Advanced Energy Devices Shaanxi Engineering Lab for Advanced Energy Technology International Joint Research Center of Shaanxi Province for Photoelectric Materials Science Institute for Advanced Energy Materials School of Materials Science and Engineering Shaanxi Normal University Xi'an 710119 China Department of Materials Science and Engineering Hong Kong Institute for Clean Energy City University of Hong Kong Hong Kong SAR 999077 China Dalian National Laboratory for Clean Energy iChEM Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian 116023 China University of the Chinese Academy of Sciences Beijing 100039 China

Perovskite solar cells (PSCs) with excellent photoelectric properties have attracted much attention in recent years. However, the solution manufacturing of PSCs inevitably introduces a large number of defects (both bulk and surface defects), which seriously affect the performance of PSCs. Defect passivation from additive engineering is an effective and simple strategy. Among these additives, polymers are increasingly attracting attention due to their excellent properties, such as adjustable structures, multiple functional groups, excellent stability, and low cost, which can further promote the commercialization of PSC technology. However, the application of polymers in PSCs have encountered some obstacles due to a lack of systematic studies, such as unelucidated interactions between polymers and perovskites, the frequent trial-and-error process used in material selection, and the lack of effective guidelines. In this review, the application of polymers in various layers of PSCs devices is first summarized. Then, three main roles of polymers in PSCs are summarized, including crystallization regulation, the mechanical stability enhancement of flexible perovskite solar cells (FPSCs), and their use as undoped hole transport materials (HTMs). More importantly, machine learning (ML) is proposed to design and select polymers as passivators and HTMs for PSCs. Finally, promising guidelines and recommendations are provided for the commercialization of PSCs.

关键词： machine learning perovskite solar cells polymer engineering self-healing undoped hole transport materials

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Virtual Simulation of the Maritime Search Operation for Drowning Crew

Virtual Simulation of the Maritime Search Operation for Drow...

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作者： Zizhao Wang Hu Liu Xiang Ji Yuge Li Yongliang Tian Zikun Chen School of Aeronautical Science &Engineering Beihang University Aircraft Advanced Design Technology Key Laboratory of Ministry of Industry

This paper started from the concrete operation analysis and environmental condition set up. After building the drifting model and scripting for the operation, the visual simulation in different search methods with different types of searching aircrafts are carried out in a particular search range, aiming to find the influence of aircraft performance and operation planning on search efficiency, and to provide references for the real search and rescue operation decision.

关键词： Maritime search and rescue Fixed-wing aircraft Drowning crew Drifting model Operation simulation

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Correction to: Semiconductor Electrochemistry for Clean Energy Conversion and Storage

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Electrochemical Energy Reviews 2023年第1期6卷 1-1页

作者： Zhu, Bin Fan, Liangdong Mushtaq, Naveed Raza, Rizwan Sajid, Muhammad Wu, Yan Lin, Wenfeng Kim, Jung-Sik Lund, Peter D. Yun, Sining Jiangsu Provincial Key Laboratory of Solar Energy Science and Technology/Energy Storage Joint Research Center School of Energy and Environment Southeast University Nanjing China Shenzhen Key Laboratory of New Lithium-Ion Batteries and Mesoporous Materials College of Chemistry and Environmental Engineering Shenzhen University Shenzhen China Clean Energy Research Lab (CERL) Department of Physics COMSATS University Islamabad Lahore Campus Lahore Pakistan Engineering Research Center of Nano-Geo Materials of Ministry of Education Faculty of Materials Science and Chemistry China University of Geosciences Wuhan China Department of Chemical Engineering School of Aeronautical Automotive Chemical and Materials Engineering Loughborough University Loughborough UK Department of Aeronautical & Automotive Engineering School of Aeronautical Automotive Chemical and Materials Engineering Loughborough University Loughborough UK Department of Engineering Physics/Advanced Energy Systems School of Science Aalto University Aalto Espoo Finland Functional Materials Laboratory (FML) School of Materials Science and Engineering Xi’an University of Architecture and Technology Xi’an China

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Author Correction: Heterogeneous pressure on croplands from land-based strategies to meet the 1.5 °C target

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Nature Climate Change 2025年 1页

作者： Peichao Gao Yifan Gao Sijing Ye Xiaofan Yang Changqing Song Yang Ou Haewon McJeon Gokul Iyer State Key Laboratory of Earth Surface Processes and Resource Ecology Beijing Normal University Beijing China College of Environmental Sciences and Engineering Peking University Beijing China Institute of Carbon Neutrality Peking University Beijing China Graduate School of Green Growth & Sustainability Korea Advanced Institute of Science and Technology Daejeon Republic of Korea Center for Global Sustainability University of Maryland College Park MD USA

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Cd-Doped Triple-Cation Perovskite Thin Films with a 20 μs Carrier Lifetime

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The Journal of Physical Chemistry C 2020年第40期124卷 22011-22018页

作者： Lu Zhang Yucheng Liu Xilai He Haochen Ye Jing Leng Xiaodong Ren Shengye Jin Shengzhong Liu School of Materials Science and Engineering Shaanxi Normal University Xi’an 710119 China State Key Laboratory of Molecular Reaction Dynamics and iChEM Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian Liaoning 116023 China University of the Chinese Academy of Sciences Beijing 100039 China Key Laboratory of Applied Surface and Colloid Chemistry Ministry of Education Shaanxi Key Laboratory for Advanced Energy Devices Shaanxi Engineering Lab for Advanced Energy Technology School of Materials Science and Engineering Shaanxi Normal University Xi’an 710119 China Dalian National Laboratory for Clean Energy iChEM Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian Liaoning 116023 China

Triple-cation mixed-halide perovskite of composition Csx(FAyMA1–y)1–xPb(IzBr1–z)3(denoted as FAMACs) is a promising optoelectronic material due to many attractive optoelectronic properties. Reducing the defect density in FAMACs polycrystalline thin films is critical for the improvement of their photovoltaic performance. Herein, we report that by incorporating CdCl2into FA0.9MA0.05Cs0.05PbI2.7Br0.3polycrystalline films, the bulk carrier lifetime is prolonged to ∼20 μs, similar to that in single crystals, and the intrinsic surface defect density is reduced to as low as (6.72 ± 0.01) × 1013cm–3. The incorporation of CdCl2leads to an increase of power conversion efficiency (PCE) of FAMACs solar cell from 20.4% to 22.1%, which is attributed to a largerVocdue to the removal of bulk defects by Cd ions doping and Cl-ion-assisted crystallization. However, further improvement of PCE is likely limited by the interface defects produced during the deposition of the charge transport layer in constructing solar cells.

关键词： Thin films Power conversion efficiency Solar cells Defects Perovskites

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