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2023 Fiscal Year Annual Research Report

Theoretical, Computational & Data Science Studies on Interface Ionics for Energy Storage

Planned Research

Project AreaScience on Interfacial Ion Dynamics for Solid State Ionics Devices
Project/Area Number 19H05815
Research InstitutionNational Institute for Materials Science

Principal Investigator

館山 佳尚  国立研究開発法人物質・材料研究機構, エネルギー・環境材料研究センター, センター長 (70354149)

Co-Investigator(Kenkyū-buntansha) 中山 将伸  名古屋工業大学, 工学(系)研究科(研究院), 教授 (10401530)
武藤 俊介  名古屋大学, 未来材料・システム研究所, 教授 (20209985)
井上 元  九州大学, 工学研究院, 教授 (40336003)
DAM HieuChi  北陸先端科学技術大学院大学, 先端科学技術研究科, 教授 (70397230)
Project Period (FY) 2019-06-28 – 2024-03-31
Keywordsイオニクス / 拡散 / 電気化学 / 第一原理計算 / 連続体計算 / 分子動力学計算 / 計測インフォマティクス / データ駆動型AI解析
Outline of Annual Research Achievements

実験研究と連携をさらに深化させ、蓄電固体界面の構造・イオン変調・電子状態に関する計算科学・データ科学研究を推進し、新規な知見を多数獲得した。第一原理計算研究では、相関イオン伝導度計算手法の開発に加え、混合伝導体内のイオン伝導度と電子伝導度の直接比較、応力歪み下でのイオン伝導度変調解析などを行い、イオン伝導度への電子的・化学的・力学的因子効果を多角的に明らかにした。またヘテロ固固界面サンプリング法を多様な電極/電解質/コート層界面へ適用し、一般原理の獲得も進展させた。またニューラルネットワーク力場を用いた界面におけるイオン輸送について解析し、実際の全固体電池材料の反応系において、例えばSEIが形成する複雑な反応過程などについて評価した。さらに界面電子構造解析を同時に進め、不安定被膜形成による反応劣化を防ぐ方法論も議論した。メソスケール研究では複雑な固体粒子混合構造を対象に進めている動的変形と電気化学反応の連成解析をより複雑な挙動、例えばクラック部のデンドライト成長などに展開した。また機械学習との連携により、多種の構造条件での解析を進め、電極構造と電池性能の相関に関して体系化を進めた。
データ駆動型AI 解析側では、これまでの次元削減法・スパースモデリングなどテクニックを取り込んだ大きなデータ解析のスキームへと発展させるべく、多種分光データを一括して特徴量を抽出し、各種条件で合成された材料の劣化過程等について統計的に定量評価・可視化するクラスタリング法を開発した。また、2次元および3次元画像の高速現像技術や画像データに対して、各物性を考慮した固体材料界面の重要特徴量を自動的に発見し、データ駆動型の仮想実験を実現できる生成AI解析手法の開発をさらに発展させ、界面付近でイオン移動描像を総合的に深化させた。最終的に、蓄電固体界面科学の教科書を作成できるような理論的な準備が整った。

Research Progress Status

令和5年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

令和5年度が最終年度であるため、記入しない。

  • Research Products

    (98 results)

All 2024 2023 Other

All Journal Article (28 results) (of which Int'l Joint Research: 6 results,  Peer Reviewed: 28 results,  Open Access: 21 results) Presentation (65 results) (of which Int'l Joint Research: 31 results,  Invited: 16 results) Remarks (5 results)

  • [Journal Article] Unified understanding and mitigation of detrimental phase transition in cobalt-free LiNiO22024

    • Author(s)
      Itsuki Konuma, Naohiro Ikeda, Benoit D.L. Campion, Hinata Fujimura, Jun Kikkawa, Huu Duc Luong, Yoshitaka Tateyama, Yosuke Ugata, Masao Yonemura, Toru Ishigaki, Taira Aida, Naoaki Yabuuchi
    • Journal Title

      Energy Storage Mater.

      Volume: 55 Pages: 103200

    • DOI

      10.1016/j.ensm.2024.103200

    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Chloride electrode composed of ubiquitous elements for high-energy-density all-solid-state sodium-ion batteries2024

    • Author(s)
      N. Tanibata, N. Nonaka, K. Makino, H. Takeda, M. Nakayama
    • Journal Title

      Sci. Rep.

      Volume: 14 Pages: 2703

    • DOI

      10.1038/s41598-024-53154-5

    • Peer Reviewed / Open Access
  • [Journal Article] Evaluation of battery positive-electrode performance with simultaneous ab-initio calculations of both electronic and ionic conductivities2023

    • Author(s)
      Huu Duc Luong, Chenchao Xu, Randy Jalem, Yoshitaka Tateyama
    • Journal Title

      J. Power Sources

      Volume: 569 Pages: 232969

    • DOI

      10.1016/j.jpowsour.2023.232969

    • Peer Reviewed
  • [Journal Article] Nonequilibrium molecular dynamics for accelerated computation of ion-ion correlated conductivity beyond Nernst-Einstein limitation2023

    • Author(s)
      Ryoma Sasaki, Bo Gao, Taro Hitosugi, Yoshitaka Tateyama
    • Journal Title

      npj Comput. Mater.

      Volume: 9 Pages: 48

    • DOI

      10.1038/s41524-023-00996-8

    • Peer Reviewed / Open Access
  • [Journal Article] EwaldSolidSolution: A High-Throughput Application to Quickly Sample Stable Site Arrangements for Ionic Solid Solutions2023

    • Author(s)
      Seong-Hoon Jang, Randy Jalem, Yoshitaka Tateyama
    • Journal Title

      J. Phys. Chem. A

      Volume: 127 Pages: 5734-5744

    • DOI

      10.1021/acs.jpca.3c00076

    • Peer Reviewed
  • [Journal Article] Theoretical Prediction and High-Pressure Synthesis of New LISICON-Type Solid-State Electrolyte Li2.75[B0.625P0.125S0.25]O3.3752023

    • Author(s)
      Masahito Ikeda, Randy Jalem, Gen Hasegawa, Naoaki Kuwata, Qiumin Liu, Takafumi Yamamoto, Kei Shigematsu, Yoshitaka Tateyama, Masaki Azuma
    • Journal Title

      J. Phys. Chem. C

      Volume: 127 Pages: 14117-14214

    • DOI

      10.1021/acs.jpcc.3c02842

    • Peer Reviewed
  • [Journal Article] Multi-objective solid electrolyte design of tetragonal and cubic inverse-perovskites for all-solid-state lithium-ion batteries by high-throughput DFT calculations and AI-driven methods2023

    • Author(s)
      Randy Jalem, Yoshitaka Tateyama, Kazunori Takada, Seong-Hoon Jang
    • Journal Title

      J. Phys. Chem. C

      Volume: 127 Pages: 17307-17323

    • DOI

      10.1021/acs.jpcc.3c02801

    • Peer Reviewed
  • [Journal Article] Glyme Solvent Decomposition on Spinel Cathode Surface in Magnesium Battery2023

    • Author(s)
      Wenchong Zhou, Chenchao Xu, Bo Gao, Masanobu Nakayama, Shunsuke Yagi, Yoshitaka Tateyama
    • Journal Title

      ACS Energy Lett.

      Volume: 8 Pages: 4113-4118

    • DOI

      10.1021/acsenergylett.3c01084

    • Peer Reviewed / Open Access
  • [Journal Article] Lithium dynamics at grain boundaries of beta-Li3PS4 solid electrolyte2023

    • Author(s)
      Randy Jalem, Manas Likhit Holekevi Chandrappa, Ji Qi, Yoshitaka Tateyama, Shyue Ping Ong
    • Journal Title

      Energy Adv.

      Volume: 2 Pages: 2029-2041

    • DOI

      10.1039/D3YA00234A

    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] First-Principles Study on the Interplay of Strain and State-of-Charge with Li-Ion Diffusion in the Battery Cathode Material LiCoO22023

    • Author(s)
      Zizhen Zhou, Claudio Cazorla, Bo Gao, Huu Duc Luong, Toshiyuki Momma, Yoshitaka Tateyama
    • Journal Title

      ACS Appl. Mater. Interfaces

      Volume: 15 Pages: 53614-53622

    • DOI

      10.1021/acsami.3c14444

    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Optimization of Force-field Potential parameters using conditional variational autoencoder2023

    • Author(s)
      Koki Matsunoshita, Yudai Yamaguchi, Masato Hamaie, Motoki Horibe, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Masayuki Karasuyama, Ryo Kobayashi
    • Journal Title

      Sci. Tech. Adv. Mater.:Methods

      Volume: 3 Pages: 2253713

    • DOI

      10.1080/27660400.2023.2253713

    • Peer Reviewed / Open Access
  • [Journal Article] Increasing the Sodium Metal Electrode Compatibility with the Na3PS4 Solid-State Electrolyte through Heteroatom Substitution2023

    • Author(s)
      Lieven Bekaert, Suzuno Akatsuka, Naoto Tanibata, Frank De Proft, Annick Hubin, Mesfin Haile Mamme, Masanobu Nakayama
    • Journal Title

      ChemSusChem

      Volume: 16 Pages: e202300676

    • DOI

      10.1002/cssc.202300676

    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Assessing the Reactivity of the Na3PS4 Solid-State Electrolyte with the Sodium Metal Negative Electrode Using Total Trajectory Analysis with Neural-Network Potential Molecular Dynamics2023

    • Author(s)
      Lieven Bekaert, Suzuno Akatsuka, Naoto Tanibata, Frank De Proft, Annick Hubin, Mesfin Haile Mamme, Masanobu Nakayama
    • Journal Title

      J. Phys. Chem. C

      Volume: 127 Pages: 8503-8514

    • DOI

      10.1021/acs.jpcc.3c02379

    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Reaction Kinetics of Carbonation at the Surface of Garnet-Type Li7La3Zr2O12 as Solid Electrolytes for All-Solid-State Li Ion Batteries2023

    • Author(s)
      Masanobu Nakayama, Takuya Horie, Ryosuke Natsume, Shogo Hashimura, Naoto Tanibata, Hayami Takeda, Hirotaka Maeda, Masashi Kotobuki
    • Journal Title

      J. Phys. Chem. C

      Volume: 127 Pages: 7595-7601

    • DOI

      10.1021/acs.jpcc.2c08588

    • Peer Reviewed / Open Access
  • [Journal Article] Partially Reversible Anionic Redox for Lithium-excess Cobalt Oxides with Cation Disordered Rocksalt Structure2023

    • Author(s)
      Yanjia Zhang, Miho Sawamura, Maho Harada, Yusuke Noda, Masanobu Nakayama, Masato Goto, Daisuke Kan, Yuichi Shimakawa, Benoit D.L. Campeon, Daisuke Shibata, Toshiaki Ohta, Naoaki Yabuuchi
    • Journal Title

      J. Phys. Chem. C

      Volume: 127 Pages: 2194-2203

    • DOI

      10.1021/acs.jpcc.2c08005

    • Peer Reviewed / Open Access
  • [Journal Article] Drawing a materials map with an autoencoder for lithium ionic conductors2023

    • Author(s)
      Y. Yamaguchi, T. Atsumi, K. Kanamori, N. Tanibata, H. Takeda, M. Nakayama, M. Karasuyama, I. Takeuchi,
    • Journal Title

      Sci. Rep.

      Volume: 13 Pages: 16799

    • DOI

      10.1038/s41598-023-43921-1

    • Peer Reviewed / Open Access
  • [Journal Article] Materials Informatics for Thermistor Properties of Mn-Co-Ni Oxides2023

    • Author(s)
      S.Hashimura, Y. Yamaguchi, H. Takeda, N. Tanibata, M. Nakayama, N. Niizeki, T. Nakaya
    • Journal Title

      J. Phys. Chem. C

      Volume: 127 Pages: 21665-21674

    • DOI

      10.1021/acs.jpcc.3c03114

    • Peer Reviewed
  • [Journal Article] Characterization of a Novel Chloride Li-ion Conductor Li2LuCl52023

    • Author(s)
      S. Aizu, N. Tanibata, H. Takeda, M. Nakayama
    • Journal Title

      Electrochem.

      Volume: 91 Pages: 117004-1-4

    • DOI

      10.5796/electrochemistry.23-00063

    • Peer Reviewed / Open Access
  • [Journal Article] Fast Na-diffusive tin alloy for all-solid-state Na-based batteries2023

    • Author(s)
      N. Tanibata, K. Matsunoshita, H. Takeuchi, S. Akatsuka, M. Koga, H. Takeda, M. Nakayama
    • Journal Title

      J. Mater. Chem. A

      Volume: 11 Pages: 25859-25864

    • DOI

      10.1039/D3TA02787B

    • Peer Reviewed
  • [Journal Article] Analysis of ion conduction behavior of Nb-and Zr-doped Li3InCl6-based materials via material simulation2023

    • Author(s)
      T. Usami, N. Tanibata, H. Takeda, M. Nakayama
    • Journal Title

      APL Mater.

      Volume: 11 Pages: 121107

    • DOI

      10.1063/5.0167817

    • Peer Reviewed / Open Access
  • [Journal Article] Explainable active learning in investigating structure stability of SmFe12-alpha-beta Xalpha Ybeta structures X, Y {Mo, Zn, Co, Cu, Ti, Al, Ga}2023

    • Author(s)
      Duong-Nguyen Nguyen, Hiori Kino, Takashi Miyake, Hieu-Chi Dam
    • Journal Title

      MRS Bulletin

      Volume: 48 Pages: 31-44

    • DOI

      10.1557/s43577-022-00372-9

    • Peer Reviewed / Open Access
  • [Journal Article] Evidence-based data mining method to reveal similarities between materials based on physical mechanisms2023

    • Author(s)
      Minh-Quyet Ha, Duong-Nguyen Nguyen, Viet-Cuong Nguyen, Hiori Kino, Yasunobu Ando, Takashi Miyake, Thierry Deneux, Van-Nam Huynh, Hieu-Chi Dam
    • Journal Title

      J. Appl. Phys.

      Volume: 133 Pages: 53904

    • DOI

      10.1063/5.0134999

    • Peer Reviewed / Open Access
  • [Journal Article] Machine learning-aided Genetic algorithm in investigating the structure-property relationship of SmFe12-based structures2023

    • Author(s)
      Duong-Nguyen Nguyen and Hieu-Chi Dam
    • Journal Title

      J. Appl. Phys.

      Volume: 133 Pages: 63902

    • DOI

      10.1063/5.0134821

    • Peer Reviewed / Open Access
  • [Journal Article] Towards understanding structure-property relations in materials with interpretable deep learning2023

    • Author(s)
      Tien-Sinh Vu, Minh-Quyet Ha, Duong-Nguyen Nguyen, Viet-Cuong Nguyen, Yukihiro Abe, Truyen Tran, Huan Tran, Hiori Kino, Takashi Miyake, Koji Tsuda, and Hieu-Chi Dam
    • Journal Title

      npj Comput. Mater.

      Volume: 9 Pages: 215

    • DOI

      10.1038/s41524-023-01163-9

    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Machine learning-derived reaction statistics for 3D spectroimaging of copper sulfidation in heterogeneous rubber/brass composites2023

    • Author(s)
      Hirosuke Matsui, Yuta Muramoto, Ryusei Niwa, Takashi Kakubo, Naoya Amino, Tomoya Uruga, Minh-Quyet Ha, Duy-Tai Dinh, Hieu-Chi Dam, Mizuki Tada
    • Journal Title

      Commun. Mater.

      Volume: 4 Pages: 88

    • DOI

      10.1038/s43246-023-00413-z

    • Peer Reviewed / Open Access
  • [Journal Article] Coupling x-ray photon correlation spectroscopy and dynamic coherent x-ray diffraction imaging: Particle motion analysis from nano-to-micrometer scale2023

    • Author(s)
      Shuntaro Takazawa, Duc-Anh Dao, Masaki Abe, Hideshi Uematsu, Nozomu Ishiguro, Taiki Hoshino, Hieu-Chi Dam, Yukio Takahashi
    • Journal Title

      Phys. Rev. Research

      Volume: 5 Pages: L042019

    • DOI

      10.1103/PhysRevResearch.5.L042019

    • Peer Reviewed / Open Access
  • [Journal Article] Cathode properties of xLiF-LiCrO2 composites (x = 0-1.5) prepared by dry ball-milling method for lithium ion batteries2023

    • Author(s)
      A. Kitajou, S. Hiroi, K. Ohara, K. Ikeda, T. Nanami, S. Muto
    • Journal Title

      J. Phys. Chem. C

      Volume: 127 Pages: 2866-2874

    • DOI

      10.1021/acs.jpcc.2c08419

    • Peer Reviewed
  • [Journal Article] Stain-free mapping of polymer-blend morphologies via application of high-voltage STEM-EELS hyperspectral imaging to low-loss spectra2023

    • Author(s)
      H. Umemoto, S. Arai, H. Otobe, S. Muto
    • Journal Title

      Polym. J.

      Volume: 55 Pages: 997-1006

    • DOI

      10.1038/s41428-023-00786-5

    • Peer Reviewed / Open Access
  • [Presentation] アモルファス硫化物電極活物質におけるアニオンレドックスと分相2024

    • Author(s)
      赤塚涼乃, 谷端直人, 武田はやみ, 中山将伸
    • Organizer
      第62回セラミックス基礎科学討論会
  • [Presentation] Multi-objective virtual screening with structure prompting2024

    • Author(s)
      Duong-Nguyen NGUYEN, Minh-Quyet HA, Hiori KINO, Takahashi MIYAKE, Hieu-Chi DAM
    • Organizer
      Sanibel Symposium 2024, Florida, USA
    • Int'l Joint Research
  • [Presentation] Elucidating Material Dynamics: Extracting Phenomena Insights through Virtual Observations2024

    • Author(s)
      Duc-Anh Dao, Tien-Sinh Vu, Yoshifumi Oshima, Masahiko Tomitori, Yukio Takahashi, Hieu-Chi Dam
    • Organizer
      Sanibel Symposium 2024, Florida, USA
    • Int'l Joint Research
  • [Presentation] An evidential framework to measure similarities between materials with considering uncertainty for high-entropy alloy discovery2024

    • Author(s)
      Minh-Quyet Ha, Duong-Nguyen Nguyen, Hieu-Chi Dam
    • Organizer
      Sanibel Symposium 2024, Florida, USA
    • Int'l Joint Research
  • [Presentation] Optimizing Geometric Shapes as Apertures in Single-Frame CDI: A Simulation-Based Analysis2024

    • Author(s)
      Adam Mukharil Bachtiar, Vu Tien-Sinh, Dam Hieu-Chi
    • Organizer
      Sanibel Symposium 2024, Florida, USA
    • Int'l Joint Research
  • [Presentation] 次元削減法とそのスペクトル解析への応用2024

    • Author(s)
      武藤俊介, 志賀元紀
    • Organizer
      日本鉄鋼協会会員向けWeb講演会
  • [Presentation] スペクトラムイメージデータの持つ情報の「形」を可視化する-次元削減から次元拡張へ-2024

    • Author(s)
      武藤俊介
    • Organizer
      JST CREST[情報計測]「データ駆動科学による高次元X線吸収計測の革新」最終報告会
    • Invited
  • [Presentation] 金属負極-電解質界面の計算科学研究動向2023

    • Author(s)
      館山 佳尚
    • Organizer
      近化電池セミナー「金属負極二次電池の現状と展望」
    • Invited
  • [Presentation] Unravelling the Fast Li-ion Conduction Mechanism in Li(FSA)(SN)2 Molecular Crystal: A Molecular Dynamics Study2023

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      2023 Japan-Taiwan Nano Material and Biomedicine Workshop
    • Int'l Joint Research / Invited
  • [Presentation] 理論計算によるイオン伝導度研究の最新動向2023

    • Author(s)
      館山 佳尚
    • Organizer
      第24回超イオン導電体物性研究会(第84回固体イオニクス研究会)
    • Invited
  • [Presentation] Advanced DFT-MD Study on Ion Transport in Solid Electrolyte: Grain Boundary and Ion Correlation2023

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      IUMRS-ICAM & ICMAT 2023
    • Int'l Joint Research / Invited
  • [Presentation] Evaluation of Battery Positive-electrode Performance with Ab-inito Simultaneous Calculations of the Electronic and Ionic Conductivities2023

    • Author(s)
      Huu Duc Luong, Chenchao Xu, Randy Jalem, Yoshitaka Tateyama
    • Organizer
      IUMRS-ICAM & ICMAT 2023
    • Int'l Joint Research
  • [Presentation] Designing Novel Antiperovskite-type Solid Electrolytes for All-solid-state Batteries by High-throughput DFT and Machine Learning2023

    • Author(s)
      Randy Jalem, Yoshitaka Tateyama, Kazunori Takada, Masanobu Nakayama
    • Organizer
      IUMRS-ICAM & ICMAT 2023
    • Int'l Joint Research
  • [Presentation] Glyme Solvent Decomposition on Spinel Cathode Surface in Magnesium Rechargeable Battery: An Ab-initio Study2023

    • Author(s)
      Wenchong Zhou, Chenchao Xu, Bo Gao, Masanobu Nakayama, Shunsuke Yagi, Yoshitaka Tateyama
    • Organizer
      74th Annual Meeting of the International Society of Electrochemistry
    • Int'l Joint Research
  • [Presentation] First-Principles Study on the Interplay of Strain and State-of-Charge with Li-ion Diffusion in Battery Cathode Material LiCoO22023

    • Author(s)
      Zizhen Zhou, Claudio Cazorla, Huu Duc Luong, Toshiyuki Momma, Yoshitaka Tateyama
    • Organizer
      74th Annual Meeting of the International Society of Electrochemistry
    • Int'l Joint Research
  • [Presentation] Descriptors Extracted from Discharge/Charge Capacity to Predict Battery Cycle Life by Machine Learning Methods2023

    • Author(s)
      Qianli Si, Shoichi Matsuda, Youhei Yamaji, Toshiyuki Momma, Yoshitaka Tateyama
    • Organizer
      74th Annual Meeting of the International Society of Electrochemistry
    • Int'l Joint Research
  • [Presentation] 非平衡MD法による固体電解質のイオン相関を考慮したイオン伝導度計算の高速化2023

    • Author(s)
      佐々木遼馬、一杉太郎、館山佳尚
    • Organizer
      第17回分子科学討論会
  • [Presentation] 第一原理計算によるプルシアンブルー中の Li+, Na+, K+イオン拡散機構の比較2023

    • Author(s)
      伊藤暖、張成燻、安東秀峰、門間聰之、館山佳尚
    • Organizer
      第17回分子科学討論会
  • [Presentation] イオン相関を考慮したイオン伝導度の計算高速化に向けた新規非平衡MD法の開発2023

    • Author(s)
      館山 佳尚、佐々木 遼馬、一杉 太郎
    • Organizer
      日本物理学会第78回年次大会
  • [Presentation] イオン性固溶体の安定サイト配置の効率的サンプリングに向けたアルゴリズム開発2023

    • Author(s)
      張 成燻、ハレム ランディ、館山 佳尚
    • Organizer
      日本物理学会第78回年次大会
  • [Presentation] 電池内の電子・イオン移動に関する計算科学2023

    • Author(s)
      館山 佳尚
    • Organizer
      第84回応用物理学会秋季学術講演会
    • Invited
  • [Presentation] Advanced MD Study on Ion Transport in Battery Solid Electrolyte2023

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      Structure and Dynamics of Chemical and Biomolecular Systems (SDCBS23)
    • Int'l Joint Research / Invited
  • [Presentation] Interface Chemistry and Ion Transport in Batteries Revealed by Advanced First-Principles Calculations2023

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      Japanese-German Joint Seminar on Sustainable Batteries
    • Int'l Joint Research / Invited
  • [Presentation] First Principles Study on the Interplay of Strain and State of Charge with Li Diffusion in Lithium Cobalt Oxide Cathode Material2023

    • Author(s)
      Zizhen Zhou, Claudio Cazorla Silva, Huu Duc Luong, Toshiyuki Momma, Yoshitaka Tateyama
    • Organizer
      第49回固体イオニクス討論会
  • [Presentation] Evaluation of battery positive-electrode performance with simultaneous ab-initio calculations of both electronic and ionic conductivities2023

    • Author(s)
      Huu Duc Luong, Chenchao Xu, Randy Jalem, Yoshitaka Tateyama
    • Organizer
      第49回固体イオニクス討論会
  • [Presentation] プルシアンブルー中のLi+, Na+, K+ 拡散機構の第一原理計算による比較2023

    • Author(s)
      伊藤暖、張成燻、安東秀峰、門間聰之、館山佳尚
    • Organizer
      第49回固体イオニクス討論会
  • [Presentation] 第一原理計算による高エネルギー密度有機正極活動質の探索と解析2023

    • Author(s)
      館山 佳尚、加賀爪 明子、八尾 勝、松田 翔一、魚崎 浩平
    • Organizer
      第64回電池討論会
  • [Presentation] Features from discharge/charge and relaxation to predict battery cycle life by machine learning2023

    • Author(s)
      Qianli Si, Shoichi Matsuda, Youhei Yamaji, Toshiyuki Momma, Yoshitaka Tateyama
    • Organizer
      第64回電池討論会
  • [Presentation] First-principles study on the interplay of strain and state-of-charge with Li-ion diffusion in the LiCoO22023

    • Author(s)
      Zizhen Zhou, Claudio Cazorla, Duc Huu Luong, Bo Gao, Toshiyuki Momma, Yoshitaka Tateyama
    • Organizer
      第64回電池討論会
  • [Presentation] Theoretical study on the stability and synthesis of anion-substituted antiperovskite electrolytes2023

    • Author(s)
      Randy Jalem
    • Organizer
      第64回電池討論会
  • [Presentation] MIによる未知材料探索-蓄電池セラミックス研究を例として2023

    • Author(s)
      中山 将伸
    • Organizer
      令和5年度日本接着学会中部支部講演会
    • Invited
  • [Presentation] Computational Studies on Electrode/Electrolyte Interface in Battery2023

    • Author(s)
      Masanobu Nakayama
    • Organizer
      International Conference on Surface Engineering (ICSE2023)
    • Int'l Joint Research / Invited
  • [Presentation] 計算科学・インフォマティクスの未来展望2023

    • Author(s)
      中山 将伸
    • Organizer
      第63回 電気化学セミナー 蓄電池の未来 ー学術・技術・人材育成の展望ー
    • Invited
  • [Presentation] ニューラルネットワーク力場を活用した蓄電池研究2023

    • Author(s)
      中山 将伸
    • Organizer
      第59回 熱測定討論会
    • Invited
  • [Presentation] Application of LSTM machine learning to battery emulators2023

    • Author(s)
      Kanato Oka, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama
    • Organizer
      Advanced Materials Research GRAND MEETING MRM2023 IUMRS-ICA2023
    • Int'l Joint Research
  • [Presentation] 固体電解質材料リン酸タンタルリチウムの合成条件最適化2023

    • Author(s)
      柴﨑未妃, 村上健斗, 武田はやみ, 谷端直人, 中山将伸
    • Organizer
      日本セラミックス協会東海支部学術研究発表会
  • [Presentation] 分子動力学シミュレーションを用いたリチウムイオン電池正極/電解液の界面反応解析2023

    • Author(s)
      堀部元貴, 谷端直人, 武田はやみ, 中山将伸
    • Organizer
      第49回固体イオニクス討論会
  • [Presentation] Materials Optimization Using Grey Box Function2023

    • Author(s)
      Masato Hamaie, Yudai Yamaguchi, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama
    • Organizer
      The 37th International Korea-Japan Seminar on Ceramics
    • Int'l Joint Research
  • [Presentation] SEM画像と畳み込みニューラルネットワークを用いたLiイオン伝導体の物性予測2023

    • Author(s)
      村上健斗, 山口雄大, 谷端直人, 武田はやみ, 中山将伸
    • Organizer
      日本セラミックス協会第36回秋季シンポジウム
  • [Presentation] 実験とベイズ最適化を併用したLi過剰NASICON型固体電解質の合成プロセスの探索2023

    • Author(s)
      武田はやみ, 福田紘子, 中野高毅, 橋村祥吾, 谷端直人, 中山将伸, 大野康晴, 名取孝章
    • Organizer
      日本セラミックス協会第36回秋季シンポジウム
  • [Presentation] オートエンコーダーによる未知物質の探索手法の開発2023

    • Author(s)
      橋村祥吾, 山口雄大, 谷端直人, 武田はやみ, 中山将伸
    • Organizer
      化学電池材料研究会 第49回講演会夏の学校
  • [Presentation] ベイズ最適化によるNASICON型Liイオン伝導体の組成および実験プロセスの最適化2023

    • Author(s)
      村上健斗, 福田紘子, 谷端直人, 武田はやみ, 中山将伸, 大野康晴, 斎藤直彦, 名取孝章
    • Organizer
      化学電池材料研究会 第49回講演会夏の学校
  • [Presentation] 応力場・電気化学反応場連成解析による全固体電池電極層の構造設計2023

    • Author(s)
      井上 元
    • Organizer
      第 60 回日本伝熱シンポジウム
  • [Presentation] 電池分野における計算科学の貢献2023

    • Author(s)
      井上 元
    • Organizer
      第60回化学関連支部合同九州大会
    • Invited
  • [Presentation] P膨張収縮を考慮した全固体電池の内部空隙の形成機構とその影響2023

    • Author(s)
      江藤 佑樹,So Magnus,森 雄輝,矢野 振一郎,井上 元
    • Organizer
      化学工学会第54回秋季大会
  • [Presentation] Si Anode Expansion and its Performance Implications in All-Solid-State Batteries: A Modeling Approach2023

    • Author(s)
      So Magnus,Permatasari Agnesia,Yano Shinichiro,Saito Yuki,)Mori Yuk,Inoue Gen
    • Organizer
      化学工学会第54回秋季大会
  • [Presentation] Understanding the Effect of Mechanical Degradation on the Performance of Solid-State Batteries through Particle Simulations2023

    • Author(s)
      Magnus So, A. Permatasari, S. Yano, Y. Saito, Y. Mori, and G. Inoue
    • Organizer
      242nd ECS meeting
    • Int'l Joint Research
  • [Presentation] Computer Simulation Technology for Design of Electrode Structure2023

    • Author(s)
      井上 元
    • Organizer
      2023 ICGET-TW
    • Int'l Joint Research / Invited
  • [Presentation] Internal crack formation mechanism and its effect on all solid-state batteries considering expansion and contraction2023

    • Author(s)
      江藤 佑樹, So Magnus, Yuki Mori, Shinichiro Yano and Gen Inoue
    • Organizer
      ISChE 2023
    • Int'l Joint Research
  • [Presentation] 蓄電デバイスの各種課題と研究動向2023

    • Author(s)
      井上 元
    • Organizer
      第2回化学工学会エネルギー部会シンポジウム
  • [Presentation] Query-and-learn Based Active Learning Framework for Screening New SmFe12 Structures2023

    • Author(s)
      Duong-Nguyen Nguyen, Hieu-Chi Dam
    • Organizer
      International Conference on Materials for Advanced Technologies (ICMAT) 2023, Singapore
    • Int'l Joint Research
  • [Presentation] A Framework to Investigate Motion Behaviors of Particles in Heterogeneous Media2023

    • Author(s)
      Duc-Anh Dao, Shuntaro Takazawa, Masaki Abe, Hideshi Uematsu, Nozomu Ishiguro, Taiki Hoshino, Yukio Takahashi, Hieu-Chi Dam
    • Organizer
      International Conference on Materials for Advanced Technologies (ICMAT) 2023, Singapore
    • Int'l Joint Research
  • [Presentation] An application of evidence theory revealing similarities between materials with respect to physical properties2023

    • Author(s)
      Minh-Quyet Ha, Duong-Nguyen Nguyen, Hieu-Chi Dam
    • Organizer
      International Conference on Materials for Advanced Technologies (ICMAT) 2023, Singapore
    • Int'l Joint Research
  • [Presentation] Deep Learning Reveals Where to Pay Attention to for Specific Materials’ Properties2023

    • Author(s)
      Tien-Sinh Vu, Minh-Quyet Ha, Duong Nguyen Nguyen, Hieu-Chi Dam
    • Organizer
      International Conference on Materials for Advanced Technologies (ICMAT) 2023, Singapore
    • Int'l Joint Research
  • [Presentation] Towards Intuitively Interpretable AI in Materials Discovery: A Data-Driven Framework Emphasizing Material Similarity2023

    • Author(s)
      Hieu-Chi Dam
    • Organizer
      MRM2023/IUMRS-ICA2023, Kyoto, Japan
    • Int'l Joint Research / Invited
  • [Presentation] Machine learning-aided Genetic Algorithm in investigating structure-stability relationship of SmFe12 based structures2023

    • Author(s)
      Duong-Nguyen Nguyen, Hieu-Chi Dam
    • Organizer
      MRM2023/IUMRS-ICA2023, Kyoto, Japan
    • Int'l Joint Research
  • [Presentation] A Framework to Investigate Motion Behaviors of Particles in Heterogeneous Media2023

    • Author(s)
      Duc-Anh Dao, Hieu-Chi Dam
    • Organizer
      MRM2023/IUMRS-ICA2023, Kyoto, Japan
    • Int'l Joint Research
  • [Presentation] An evidence-based framework to measure similarity between materials with considering uncertainty for discovering novel materials2023

    • Author(s)
      Minh-Quyet Ha, Duong-Nguyen Nguyen, Hieu-Chi Dam
    • Organizer
      MRM2023/IUMRS-ICA2023, Kyoto, Japan
    • Int'l Joint Research
  • [Presentation] Deep learning for phase retrieval from virtual experiments in coherent X-ray diffraction imaging2023

    • Author(s)
      Tien-Sinh Vu, Shuntaro Takazawa, Yukio Takahashi, Hieu-Chi Dam
    • Organizer
      MRM2023/IUMRS-ICA2023, Kyoto, Japan
    • Int'l Joint Research
  • [Presentation] Sparse modelling of extended energy-loss fine structure as a tool for probing nanometric local structure2023

    • Author(s)
      K. Ofuji, S. Komai, K. Nakatani, M. Ohtsuka, S. Muto
    • Organizer
      The 20th International Microscopy Congress (IMC20)
    • Int'l Joint Research
  • [Presentation] Automating ALCHEMI at the nano-scale using software control2023

    • Author(s)
      A. Ishizuka, M. Ohtsuka, S. Muto
    • Organizer
      The 20th International Microscopy Congress (IMC20)
    • Int'l Joint Research
  • [Presentation] Seeking True Collaboration between Electron Microscopy and X-ray Spectroscopy by Materials Informatics2023

    • Author(s)
      S. Muto
    • Organizer
      Mini-Symposium on Innovative Visualization for Materials Science
    • Int'l Joint Research / Invited
  • [Presentation] ナノ電子プローブのソフトウェア制御による高角度分解電子チャネリング分光法の高度化2023

    • Author(s)
      石塚顕在, 武藤俊介, 大塚真弘
    • Organizer
      日本顕微鏡学会第79回学術講演会
  • [Presentation] STEM-EELSによるLi1+0.5x(Cr1-1.5xMnx)O2系正 極材料の解析2023

    • Author(s)
      名波拓馬, 喜多條鮎子, 廣井慧, 尾原幸治, 池田一貴, 武藤俊介
    • Organizer
      日本顕微鏡学会第79回学術講演会
  • [Presentation] 微細化Li1.2Cr0.4Mn0.4O2の熱処理による結晶子サイズ変化がLiイオン電池特性に与える影響2023

    • Author(s)
      喜多條鮎子, 松田奨平, 武藤俊介
    • Organizer
      第64回電池討論会
  • [Remarks] NIMS GREEN 界面計算科学グループホームーページ

    • URL

      https://www.nims.go.jp/group/cs/

  • [Remarks] 名古屋工業大学中山研究室ホームページ

    • URL

      http://nakayama.web.nitech.ac.jp/jp/

  • [Remarks] 九州大学井上研究室ホームページ

    • URL

      https://altair.chem-eng.kyushu-u.ac.jp/

  • [Remarks] 北陸先端科学技術大学院大学ダム研究室ホームページ

    • URL

      http://www.jaist.ac.jp/~dam/

  • [Remarks] 名古屋大学武藤研究室実験紹介

    • URL

      https://www.jove.com/v/62015

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Published: 2024-12-25  

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