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

Hiroki Yamada; Koji Ohara; Satoshi Hiroi; Atsushi Sakuda; Kazutaka Ikeda; Takahiro Ohkubo; Kengo Nakada; Hirofumi Tsukasaki; Hiroshi Nakajima; 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

doi:10.1002/eem2.12612

Energy & Environmental Materials ›› 2024, Vol. 7 ›› Issue (3) :12612 DOI: 10.1002/eem2.12612

RESEARCH ARTICLE

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

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¹. Diffraction and Scattering Division, Japan Synchrotron Radiation Research Institute (JASRI), 1–1–1 Kouto, Sayo-cho, Sayo-gun Hyogo 679-5198, Japan

². Faculty of Materials for Energy, Shimane University, 1060, Nishi-Kawatsu-Cho, Matsue Shimane 690-8504, Japan

³. Department of Applied Chemistry, Graduate School of Engineering, Osaka Metropolitan University, 1-1 Gakuen-cho, Sakai, Osaka 599-8531, Japan

⁴. Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), 203-1 Shirakata, Tokai-mura, Naka-gunIbaraki 319-1106, Japan

⁵. Graduate School of Engineering, Chiba University, 1-33 Yayoi-cho Inage-ku, Chiba 263-8522, Japan

⁶. Department of Materials Science, Graduate School of Engineering, Osaka Metropolitan University, 1-1 Gakuen-cho, Sakai, Osaka 599-8531, Japan

⁷. Wigner Research Centre for Physics, Konkoly Thege út 29-33, H-1121 Budapest, Hungary

⁸. International Research Organisation of Advanced Science and Technology (IROAST), Kumamoto University, 2-39-1 Kurokami, Chuo-ku, Kumamoto 860-8555, Japan

⁹. Department of Applied Physics, Nagoya Institute of Technology, Gokiso, Showa, Nagoya 466-8555, Japan

¹⁰. Faculty of Science, Yamagata University, 1-4-12 Kojirakawa, Yamagata-shi, Yamagata 990-5860, Japan

¹¹. Faculty of Science, University of the Ryukyus, 1 Senbaru, Nishihara-cho, Okinawa 903-0213, Japan

¹². Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan

¹³. Center for Green Research on Energy and Environmental Materials (GREEN) and International Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), Tsukuba, Ibaraki 305-0044, Japan

ohara@spring8.or.jp

akitoshihayashi@omu.ac.jp

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Abstract

Controlling Li ion transport in glasses at atomic and molecular levels is key to realizing all-solid-state batteries, a promising technology for electric vehicles. In this context, Li₃PS₄ glass, a promising solid electrolyte candidate, exhibits dynamic coupling between the Li⁺ cation mobility and the PS₄³⁻ anion libration, which is commonly referred to as the paddlewheel effect. In addition, it exhibits a concerted cation diffusion effect (i.e., a cation–cation interaction), which is regarded as the essence of high Li ion transport. However, the correlation between the Li⁺ ions within the glass structure can only be vaguely determined, due to the limited experimental information that can be obtained. Here, 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 bonds. It is found that three types of Li ions are present in Li₃PS₄ glass, and that the more mobile Li ions (i.e., the Li3-type ions) exhibit a characteristic correlation at relatively long distances of 4.0–5.0 Å. Furthermore, 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 properties. Our results show order within the disorder of the Li ion distribution in the glass by a topological analysis of their valences. Thus, 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.

Keywords

electrolytes / ionic conductors / modeling / molecular dynamics

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Hiroki Yamada, Koji Ohara, Satoshi Hiroi, Atsushi Sakuda, Kazutaka Ikeda, Takahiro Ohkubo, Kengo Nakada, Hirofumi Tsukasaki, Hiroshi Nakajima, 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. Lithium Ion Transport Environment by Molecular Vibrations in Ion-Conducting Glasses. Energy & Environmental Materials, 2024, 7(3): 12612 DOI:10.1002/eem2.12612

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