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Lithium Ion Transport Environment by Molecular Vibrations in Ion-Conducting Glasses

Energy & Environmental Materials 2024年第3期7卷 133-142页

作者： Hiroki Yamada Koji Ohara Satoshi Hiroi Atsushi Sakuda Kazutaka lkeda Takahiro Ohkubo Kengo Nakada hirofumi tsukasaki Hiroshi Nakajimai Laszlo Temleitner Laszlo Pusztai Shunsuke Ariga Aoto Matsuo Jiong Ding Takumi Nakano Takuya Kimura Ryo Kobayashi Takeshi Usuki Shuta Tahara Koji Amezawa Yoshitaka Tateyama Shigeo Mori Akitoshi Hayashi Diffraction and Scattering Division Japan Synchrotron Radiation Research Institute(JASRI)1-1-1 KoutoSayo-choSayo-gun Hyogo 679-5198Japan Faculty of Materials for Energy Shimane University1060Nishi-Kawatsu-ChoMatsue Shimane 690-8504Japan Department of Applied Chemistry Graduate School of EngineeringOsaka Metropolitan University1-1 Gakuen-choSakaiOsaka 599-8531Japan Institute of Materials Structure Science High Energy Accelerator Research Organization(KEK)203-1 ShirakataTokai-muraNaka-gunlbaraki 319-1106Japan Graduate School of Engineering Chiba University 1-33 Yayoi-cho Inage-kuChiba 263-8522Japan Department of Materials Science Graduate School of EngineeringOsaka Metropolitan University1-1 Gakuen-choSakaiOsaka 599-8531Japan Wigner Research Centre for Physics Konkoly Thegeút 29-33 H-1121Budapest Hungary International Research Organisation of Advanced Science and Technology(IROAST) Kumamoto University2-39-1 KurokamiChuo-kuKumamoto 860-8555Japan Department of Applied Physics Nagoya Institute of TechnologyGokisoShowaNagoya 466-8555Japan Faculty of Science Yamagata University1-4-12 KojirakawaYamagata-shiYamagata 990-5860Japan Faculty of Science University of the Ryukyus1 SenbaruNishihara-choOkinawa 903-0213Japan Institute of Multidisciplinary Research for Advanced Materials Tohoku University2-1-1 KatahiraAoba-kuSendai 980-8577Japan Center for Green Research on Energy and Environmental Materials(GREEN)and International Center for Materials Nanoarchitectonics(MANA) National Institute for Materials Science(NIMS)TsukubaIbaraki 305-0044Japan

Controlling Li ion transport in glasses at atomic and molecular levels is key to realizing all-solid-state batteries,a promising technology for electric *** this context,Li_(3)PS_(4)glass,a promising solid electrolyte candidate,exhibits dynamic coupling between the Li^(+)cation mobility and the PS_(4)^(3-)anion libration,which is commonly referred to as the paddlewheel *** addition,it exhibits a concerted cation diffusion effect(i.e.,a cation-cation interaction),which is regarded as the essence of high Li ion ***,the correlation between the Li^(+)ions within the glass structure can only be vaguely determined,due to the limited experimental information that can be ***,this study reports that the Li ions present in glasses can be classified by evaluating their valence oscillations via Bader analysis to topologically analyze the chemical *** is found that three types of Li ions are present in Li_(3)PS_(4)glass,and that the more mobile Li ions(i.e.,the Li3-type ions)exhibit a characteristic correlation at relatively long distances of ***,reverse Monte Carlo simulations combined with deep learning potentials that reproduce X-ray,neutron,and electron diffraction pair distribution functions showed an increase in the number of Li3-type ions for partially crystallized glass structures with improved Li ion transport *** results show order within the disorder of the Li ion distribution in the glass by a topological analysis of their ***,considering the molecular vibrations in the glass during the evaluation of the Li ion valences is expected to lead to the development of new solid electrolytes.

关键词： electrolytes ionic conductors modeling molecular dynamics

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