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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 Category

Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

Allocation TypeSingle-year Grants
Review Section Science and Engineering
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・環境材料研究拠点, グループリーダー (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, 准教授 (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
Project Status Granted (Fiscal Year 2022)
Budget Amount *help
¥222,300,000 (Direct Cost: ¥171,000,000、Indirect Cost: ¥51,300,000)
Fiscal Year 2022: ¥41,860,000 (Direct Cost: ¥32,200,000、Indirect Cost: ¥9,660,000)
Fiscal Year 2021: ¥42,510,000 (Direct Cost: ¥32,700,000、Indirect Cost: ¥9,810,000)
Fiscal Year 2020: ¥47,840,000 (Direct Cost: ¥36,800,000、Indirect Cost: ¥11,040,000)
Fiscal Year 2019: ¥49,790,000 (Direct Cost: ¥38,300,000、Indirect Cost: ¥11,490,000)
Keywords電気化学 / 二次電池 / 第一原理計算 / 連続体計算 / データ駆動型AI解析 / 計測インフォマティクス / イオニクス / 拡散 / インフォマティクス / 全固体電池 / 半導体物理
Outline of Research at the Start

蓄電固体材料内の界面では、しばしば特異的なイオンの振舞い(輸送や蓄積)が観測されている。これらは界面付近の電子状態、構造および可動イオン状態の変調が絡み合って生じると予想されるが、既存の電気化学・半導体物理の理論ではこのような複雑な相関を扱うことは未だ難しく、そのメカニズムはわかっていない。本研究では、ナノスケール第一原理計算、高精度メソスケール計算、サブミクロンスケール実験データに関するデータ駆動型AI解析を有機的に組み合わせることでイオンの振舞いをマルチスケールで明らかにする。さらに得られた知見をもとに、電子状態・イオンダイナミクスの相関をより高度に扱える界面理論の構築に取り組む。

Outline of Annual Research Achievements

実験研究と緊密な連携の下、界面に関連した先端的計算科学・データ科学解析アプローチを開拓し、新規な知見を多数獲得した。
第一原理・力場計算アプローチでは、まず第一原理MD計算により固体電解質”粒界”近傍のイオン伝導が遅くならない場合がありうること及び粒界の電子伝導性からデンドライトへの寄与がありうることを示した。また金属負極界面における溶解析出において、表面欠陥状態が溶解・析出の両方向に影響を与えることを提起した。電極/電解質や粒界などの固固界面では、成分混合や濃度勾配形成などバルクとは異なるイオンの配列が予測される。このような複雑な界面構造を効率的に決定するための遺伝的アルゴリズムによる解析法を提案した。本手法を用いて酸化物イオン導電体の表面や粒界構造が決定できた。
メソスケール計算では、前年度行った個別要素法を基にしたメソスケール解析と固固界面モデルの連携の改良として、電極層全体の応力場と動的構造変化との連携モデルを構築した。粒子界面の固体電解質の被覆形態の差異を対象に、反応界面やイオン伝導性の構造との相関を把握した。また膨張収縮による粒子微粉化の予測解析も可能となった。
データ科学系では、2・3次元計測画像に対して界面の重要な特徴を自動的に発見できる敵対的生成ネットワークを用いたAI解析手法を開発した.電子顕微鏡2次元像データからデータ駆動型のバーチャルな計測画像生成に成功し,計画研究A02が扱う膨大な電子顕微鏡2次元像、硬X線分光タイコグラフィ法による3次元画像に対するAI解析を実施した.また、従来の非負値行列分解法によるスペクトラムイメージデータからの化学成分の分離と可視化スキームにおいて、低い信号/ノイズ比のデータに対してポアソンノイズを適切にモデリングするアルゴリズムを開発し、モデルデータによる検証を行った。さらに本手法をナトリウムイオン電池の材料解析に応用した。

Current Status of Research Progress
Current Status of Research Progress

2: Research has progressed on the whole more than it was originally planned.

Reason

計画研究A03では、蓄電固体界面の構造および電子・イオン状態の(1)計算科学解析、(2)計測データ等と連動したデータ駆動型AI 解析、その上で(3)蓄電固体界面イオニクスの学理構築を目標としている。
(1)に関しては、界面構造の複雑性による制約からこれまで化学量論組成の固固界面を取り扱ってきた所を、不純物や欠陥・不定比組成などの界面を材料シミュレーションで評価できるようになった。これにより実際の実験系に対応するシミュレーションのモデリングが可能になった。また大規模第一原理MDの挑戦により様々な界面におけるイオン伝導について予言を行えるレベルに達した。特に固体電解質内の粒界に関するイオン伝導性・電子状態解析では新たな知見をもたらした。メソスケール計算に関しては固体間接触とその応力効果を考慮した計算モデルを新たに構築し、応力効果・塑性変形・体積膨張収縮を考慮したイオン輸送・電気化学反応解析が可能となった。特に体積膨張収縮による固体接触界面や電極層全体に亘るクラック形成機構やそれが及ぼす電気化学特性を、各種構造や締結環境下で推定可能となった。(2)については、計測2次元、3次元画像データから学習したデータ駆動型バーチャル計測画像生成技術を開発し,それを用いて構造物性を自動的に発見できるAI手法の開発に至った。さらにこれまで確立したスペクトル分解法による固体電解質/正極界面付近の詳細な化学構造を同定・可視化する具体的応用が進み、また従来TEM分析困難であったNaイオン二次電池負極微粒子の表面状態の化学状態分離・可視化へと応用展開している。これらの開発・確立した手法をもとに、(3)の学理構築に向けて、界面近辺におけるイオン分布・イオン状態変化、イオン移動・拡散に関して、様々な新規原理を提案してきた。本研究課題開始時に比べ、格段に新しい知見が増えており、研究は順調に進展している。

Strategy for Future Research Activity

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・データ科学研究をさらに加速させる。電子的・化学的・力学的・電気化学因子等の解析を更に押し進め、界面イオニクスの学理構築に取り組むと共に、界面イオン輸送・イオン蓄積を促進する材料提案も目指す。具体的には、これまでの計算研究から得られてきた、イオン・電子の(標準)電気化学ポテンシャルや活量の描像を実験とより整合性の取れた形に改良しつつ、界面イオン輸送の解析手法を確立する。特に界面における組成・構造・電気化学ポテンシャル変化の描像は、数nmにわたる厚みをもった空間を評価する必要が認識されつつあり、第一原理計算だけではなく、界面空間での物質交換・輸送を取り扱えるマルチスケール粒子系計算やインフォマティクス手法を発展させる。さらにイオン・電子の電気化学ポテンシャルの描像を実験計測ベースでも構築し、固体間の接触界面における反応機構、理論反応式の提案を目指す。さらに界面イオン輸送をメゾ・マクロ計算に組み込み電極層構造など実用環境を想定したダイナミクスを対象に、充放電特性が予測可能な計算モデルを構築する。
データ駆動型AI 解析側では、引き続き深さ分解XAFSデータの解析法の開発を進める。またエネルギー損失広域微細構造にスパースモデリングを適用し、元素選択的な局所ナノ構造解析法を開発しつつある。X線・中性子によるRDF、放射光によるEXAFS解析を補完する新たなガラス構造のナノ構造可視化法となることが期待される。また2次元・3次元画像に対して固体材料界面における反応を追跡可能にする界面の重要特徴量を自動的に発見するAI解析手法の開発を推進し、界面付近でイオン移動描像のさらなる深化を目指す。最終的に、蓄電固体界面科学の教科書を作成できるよう理論的な準備を今後も進めていく。

Report

(3 results)
  • 2021 Annual Research Report
  • 2020 Annual Research Report
  • 2019 Annual Research Report

Research Products

(214 results)

All 2022 2021 2020 2019 Other

All Journal Article (61 results) (of which Int'l Joint Research: 11 results,  Peer Reviewed: 61 results,  Open Access: 48 results) Presentation (146 results) (of which Int'l Joint Research: 66 results,  Invited: 63 results) Remarks (6 results) Funded Workshop (1 results)

  • [Journal Article] Theoretical study on stability and ion transport property with halide doping of Na3SbS4 electrolyte for all-solid-state batteries2022

    • Author(s)
      Randy Jalem, Bo Gao, Hong-Kang Tian, Yoshitaka Tateyama
    • Journal Title

      Journal of Materials Chemistry A

      Volume: 10 Pages: 2235-2248

    • DOI

      10.1039/d1ta07292g

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Revealing Atomic-Scale Ionic Stability and Transport around Grain Boundaries of Garnet Li7La3Zr2O12 Solid Electrolyte2022

    • Author(s)
      Bo Gao, Randy Jalem, Hong-Kang Tian, Yoshitaka Tateyama
    • Journal Title

      Advanced Energy Materials

      Volume: 12 Pages: 2102151-2102151

    • DOI

      10.1002/aenm.202102151

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] STEM-EELS Spectrum Imaging of an Aerosol-Deposited NASICON-Type LATP Solid Electrolyte and LCO Cathode Interface2022

    • Author(s)
      S.Muto, Y.Yamamoto, M.Sakakura, Hong-Kang Tian, Y.Tateyama, Y.Iriyama
    • Journal Title

      ACS Appl. Energy Mater.

      Volume: 5 Pages: 98-107

    • DOI

      10.1021/acsaem.1c02512

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Density Functional Theory Studies on Li Metal Electrode/Garnet-Type Li7La3Zr2O12 Solid Electrolyte Interfaces for Application in All-Solid-State Batteries2022

    • Author(s)
      Rinon Iwasaki, Kunihiro Ishida, Risa Yasuda, Koki Nakano, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Naoki Watanabe
    • Journal Title

      physica status solidi (b)

      Volume: - Pages: 202100546-202100546

    • DOI

      10.1002/pssb.202100546

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Non-equilibrium molecular dynamics study on atomistic origin of grain boundary resistivity in NASICON-type Li-ion conductor2022

    • Author(s)
      Ryo Kobayashi, Koki Nakano, Masanobu Nakayama
    • Journal Title

      Acta Materialia

      Volume: 226 Pages: 117596-117596

    • DOI

      10.1016/j.actamat.2021.117596

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Octahedral Tilting and Modulation Structure in Perovskite-Related Compound La1/3NbO32022

    • Author(s)
      Yusuke Sakai, Daisuke Urushihara, Toru Asaka, Koichiro Fukuda, Zijian Yang, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama
    • Journal Title

      Physica Status Solidi B

      Volume: - Pages: 202100561-202100561

    • DOI

      10.1002/pssb.202100561

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Simulation of All-Solid-State Lithium-Ion Batteries with Fastening Stress and Volume Expansion2022

    • Author(s)
      Keita Nunoshita, Ryusei Hirate, Magnus So, Kayoung Park, Xuanchen LIU, Naoki Kimura, Gen Inoue, Yoshifumi Tsuge
    • Journal Title

      J. Electrochem. En. Conv. Stor

      Volume: 1 Pages: 44-44

    • DOI

      10.1115/1.4054015

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Simulation of the compaction of an all-solid-state battery cathode with coated particles using the discrete element method2022

    • Author(s)
      Magnus So, Gen Inoue, Kayoung Park, Keita Nunoshita, Shota Ishikawa, Yoshifumi Tsuge
    • Journal Title

      JOURNAL OF POWER SOURCES

      Volume: 530 Pages: 231279-231279

    • DOI

      10.1016/j.jpowsour.2022.231279

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Stress prediction of the particle structure of all-solid-state batteries by numerical simulation and machine learning2022

    • Author(s)
      Chiyuri Komori, Shota Ishikawa, Keita Nunoshita, Magnus So, Naoki Kimura, Gen Inoue,Yoshifumi Tsuge
    • Journal Title

      Front.Chem.Eeg.

      Volume: 4 Pages: 836282-836282

    • DOI

      10.3389/fceng.2022.836282

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Nanometer-size Na cluster formation in micropore of hard carbon as origin of higher-capacity Na-ion battery2021

    • Author(s)
      Yong Youn, Bo Gao, Azusa Kamiyama, Kei Kubota, Shinichi Komaba, Yoshitaka Tateyama
    • Journal Title

      npj Comput. Mater.

      Volume: 7 Pages: 48-48

    • DOI

      10.1038/s41524-021-00515-7

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Tuning the performance of a Mg negative electrode through grain boundaries and alloying toward the realization of Mg batteries2021

    • Author(s)
      Hong-Kang Tian, Randy Jalem, Masaki Matsui, Toshihiko Mandai, Hidetoshi Somekawa, Yoshitaka Tateyama
    • Journal Title

      J. Mater. Chem. A

      Volume: 9 Pages: 15207-15216

    • DOI

      10.1039/d1ta02419a

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] First-Principles DFT study on Inverse Ruddlesden-Popper Tetragonal Compounds as Solid Electrolytes for All-Solid-State Li+-Ion Batteries2021

    • Author(s)
      Randy Jalem, Yoshitaka Tateyama, Kazunori Takada, Masanobu Nakayama
    • Journal Title

      Chemistry of Materials

      Volume: 33 Pages: 5859-5871

    • DOI

      10.1021/acs.chemmater.1c00124

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Peculiarly Fast Li-ion Conduction Mechanism in a Succinonitrile-Based Molecular Crystal Electrolyte: A Molecular Dynamics Study2021

    • Author(s)
      Ryoma Sasaki, Makoto Moriya, Yuki Watanabe, Kazunori Nishio, Taro Hitosugi, Yoshitaka Tateyama
    • Journal Title

      Journal of Materials Chemistry A

      Volume: 9 Pages: 14897-14903

    • DOI

      10.1039/d1ta02809j

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Boron position-dependent surface reconstruction and electronic states of boron-doped diamond(111) surfaces: an ab initio study2021

    • Author(s)
      Le The Anh, Francesca Celine I. Catalan, Yousoo Kim, Yasuaki Einaga, Yoshitaka Tateyama
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 23 Pages: 15628-15634

    • DOI

      10.1039/d1cp00689d

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Density Functional Theory and Machine Learning-Based Analyses for Improved Surface Stability of a BaTiO3-Coated LiCoO2 Positive Electrode Material2021

    • Author(s)
      Kunihiro Ishida, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Takashi Teranishi, Naoki Watanabe
    • Journal Title

      physica status solidi (b)

      Volume: - Pages: 202100526-202100526

    • DOI

      10.1002/pssb.202100526

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Molecular Dynamics Simulation of Li-Ion Conduction at Grain Boundaries in NASICON-Type LiZr2(PO4)3 Solid Electrolytes2021

    • Author(s)
      Koki Nakano, Naoto Tanibata, Hayami Takeda, Ryo Kobayashi*, Masanobu Nakayama*, Naoki Watanabe
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 43 Pages: 23604-23612

    • DOI

      10.1021/acs.jpcc.1c07314

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Exploring the diffusion mechanism of Li ions in different modulated arrangements of La(1-X)/3LixNbO3 with fitted force fields obtained via a metaheuristic algorithm2021

    • Author(s)
      Zijian Yang, Robyn E. Ward, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Ryo Kobayashi
    • Journal Title

      Solid State Ionics

      Volume: 366 Pages: 115662-115662

    • DOI

      10.1016/j.ssi.2021.115662

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Materials informatics for discovery of ion conductive ceramics for batteries2021

    • Author(s)
      Masanobu Nakayama
    • Journal Title

      J. Ceram. Soc. Japan

      Volume: 129 Issue: 6 Pages: 286-291

    • DOI

      10.2109/jcersj2.21030

    • NAID

      130008046936

    • ISSN
      1348-6535, 1882-0743
    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] First-principles Study of the Morphology and Surface Structure of LaCoO3 and La0.5Sr0.5Fe0.5Co0.5O3 Perovskites as Air Electrodes for Solid Oxide Fuel Cells2021

    • Author(s)
      Masanobu Nakayama, Katsuya Nishii, Kentaro Watanabe, Naoto Tanibata, Hayami Takeda, Takanori Itoh, Toru Asaka
    • Journal Title

      Science and Technology of Advanced Materials: Methods

      Volume: 1 Pages: 24-33

    • DOI

      10.1080/27660400.2021.1909871

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Identifying Parameters from Discharging and Relaxation Curves of Lithium-Ion Batteries Using Porous Electrode Theory2021

    • Author(s)
      Gen Inoue, Hiroki Mashioka, Naoki Kimura, Yoshifumi Tsuge
    • Journal Title

      J. Chem. Eng. Japan

      Volume: 54 Issue: 5 Pages: 207212-207212

    • DOI

      10.1252/jcej.20we180

    • NAID

      130008040414

    • ISSN
      0021-9592, 1881-1299
    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Effect of mold pressure on compaction and ion conductivity of all-solid-state batteries revealed by the discrete element method2021

    • Author(s)
      M. So, G. Inoue, R. Hirate, K. Nunoshita, S. Ishikawa, Y. Tsuge
    • Journal Title

      JOURNAL OF POWER SOURCES

      Volume: 508 Pages: 230344-230344

    • DOI

      10.1016/j.jpowsour.2021.230344

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Visualization of Structural Heterogeneities in Particles of Lithium Nickel Manganese Oxide Cathode Materials by Ptychographic X-ray Absorption Fine Structure2021

    • Author(s)
      Uematsu Hideshi、Ishiguro Nozomu、Abe Masaki、Takazawa Shuntaro、Kang Jungmin、Hosono Eiji、Nguyen Nguyen Duong、Dam Hieu Chi、Okubo Masashi、Takahashi Yukio
    • Journal Title

      The Journal of Physical Chemistry Letters

      Volume: 12 Pages: 5781-5788

    • DOI

      10.1021/acs.jpclett.1c01445

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Evidence-based recommender system for high-entropy alloys2021

    • Author(s)
      Minh-Quyet Ha, Duong-Nguyen Nguyen, Viet-Cuong Nguyen, Takahiro Nagata, Toyohiro Chikyow, Hiori Kino, Takashi Miyake, Thierry Denoeux, Van-Nam Huynh, Hieu-Chi Dam
    • Journal Title

      Nature Computational Science

      Volume: 1 Pages: 470-478

    • DOI

      10.1038/s43588-021-00097-w

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Variational Hyper-encoding Networks2021

    • Author(s)
      Phuoc Nguyen, Truyen Tran, Sunil Gupta, Santu Rana, Hieu-Chi Dam, Svetha Venkatesh
    • Journal Title

      ECML PKDD

      Volume: 1 Pages: 100-115

    • DOI

      10.1007/978-3-030-86520-7_7

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] 2D‐HARECXS analysis of dopant and oxygen vacancy sites in Al‐doped yttrium titanate2021

    • Author(s)
      Ohtsuka Masahiro、Oda Kenji、Tanaka Makoto、Kitaoka Satoshi、Muto Shunsuke
    • Journal Title

      J. Amer. Cer. Soc.

      Volume: 104 Pages: 3760-3769

    • DOI

      10.1111/jace.17764

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 次元削減法とそのスペクトル解析への応用2021

    • Author(s)
      武藤俊介, 志賀元紀
    • Journal Title

      ふぇらむ

      Volume: 26 Pages: 32-40

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Simulation of Fabrication and Degradation of All-Solid-State Batteries with Ductile Particles2021

    • Author(s)
      So Magnus、Inoue Gen、Hirate Ryusei、Nunoshita Keita、Ishikawa Shota、Tsuge Yoshifumi
    • Journal Title

      Journal of The Electrochemical Society

      Volume: 168 Pages: 030538-030538

    • DOI

      10.1149/1945-7111/abed23

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Low-Resistive LiCoO2/Li1.3Al0.3Ti2(PO4)3 Interface Formation by Low-Temperature Annealing Using Aerosol Deposition2021

    • Author(s)
      M. Sakakura, Y. Suzuki, T. Yamamoto, Y. Yamamoto, M. Motoyama, Y. Iriyama
    • Journal Title

      Energy Technology

      Volume: 9 Pages: 2001059-2001059

    • DOI

      10.1002/ente.202001059

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ultrafast charge transfer at the electrode-electrolyte interface via an artificial dielectric layer2021

    • Author(s)
      Teranishi Takashi、Kozai Kaisei、Yasuhara Sou、Yasui Shintaro、Ishida Naoyuki、Ishida Kunihiro、Nakayama Masanobu、Kishimoto Akira
    • Journal Title

      J. Power Sources

      Volume: 494 Pages: 229710-229710

    • DOI

      10.1016/j.jpowsour.2021.229710

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] First-Principles Study of Microscopic Electrochemistry at the LiCoO2 Cathode/LiNbO3 Coating/β-Li3PS4 Solid Electrolyte Interfaces in an All-Solid-State Battery2021

    • Author(s)
      Gao Bo、Jalem Randy、Tateyama Yoshitaka
    • Journal Title

      ACS Applied Materials & Interfaces

      Volume: 13 Pages: 11765-11773

    • DOI

      10.1021/acsami.0c19091

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Structural Transition with a Sharp Change in the Electrical Resistivity and Spin-Orbit Mott Insulating State in a Rhenium Oxide, Sr3Re2O92021

    • Author(s)
      Urushihara Daisuke、Asaka Toru、Fukuda Koichiro、Nakayama Masanobu、Nakahira Yuki、Moriyoshi Chikako、Kuroiwa Yoshihiro、Forslund Ola K.、Matsubara Nami、Mansson Martin、Papadopoulos Konstantinos、Sassa Yasmine、Ohishi Kazuki、Sugiyama Jun、Matsushita Yoshitaka、Sakurai Hiroya
    • Journal Title

      Inorganic Chemistry

      Volume: 60 Pages: 507-514

    • DOI

      10.1021/acs.inorgchem.0c02750

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Efficient Experimental Search for Discovering a Fast Li-Ion Conductor from a Perovskite-Type LixLa(1-x)/3NbO3 (LLNO) Solid-State Electrolyte Using Bayesian Optimization2021

    • Author(s)
      Yang Zijian、Suzuki Shinya、Tanibata Naoto、Takeda Hayami、Nakayama Masanobu、Karasuyama Masayuki、Takeuchi Ichiro
    • Journal Title

      Journal of Physical Chemistry C

      Volume: 125 Pages: 152-160

    • DOI

      10.1021/acs.jpcc.0c08887

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Electron and Ion Transfer across Interfaces of the NASICON-Type LATP Solid Electrolyte with Electrodes in All-Solid-State Batteries: A Density Functional Theory Study via an Explicit Interface Model2020

    • Author(s)
      H. K. Tian, R. Jalem, B. Gao, Y. Yamamoto, S. Muto, M. Sakakura, Y. Iriyama, and Y. Tateyama
    • Journal Title

      ACS Applied Materials & Interfaces

      Volume: 12 Pages: 54752-54762

    • DOI

      10.1021/acsami.0c16463

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Explainable machine learning for materials discovery: predicting the potentially formable Nd-Fe-B crystal structures and extracting the structure-stability relationship2020

    • Author(s)
      Pham Tien-Lam、Nguyen Duong-Nguyen、Ha Minh-Quyet、Kino Hiori、Miyake Takashi、Dam Hieu-Chi
    • Journal Title

      IUCrJ

      Volume: 7 Pages: 1036-1047

    • DOI

      10.1107/s2052252520010088

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Comparative Study on Sulfide and Oxide Electrolyte Interfaces with Cathodes in All-Solid-State Battery via First-Principles Calculations2020

    • Author(s)
      Okuno Yukihiro、Haruyama Jun、Tateyama Yoshitaka
    • Journal Title

      ACS Applied Energy Materials

      Volume: 3 Pages: 11061-11072

    • DOI

      10.1021/acsaem.0c02033

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Solvent screening for efficient chemical exfoliation of graphite2020

    • Author(s)
      Nu Thanh Ton Nhan、Ha Minh-Quyet、Ikenaga Takuma、Thakur Ashutosh、Dam Hieu-Chi、Taniike Toshiaki
    • Journal Title

      2D Materials

      Volume: 8 Pages: 015019-015019

    • DOI

      10.1088/2053-1583/abc08a

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First-Principles Calculation Study of Na+ Superionic Conduction Mechanism in W- and Mo-Doped Na3SbS4 Solid Electrolytes2020

    • Author(s)
      Jalem Randy、Hayashi Akitoshi、Tsuji Fumika、Sakuda Atsushi、Tateyama Yoshitaka
    • Journal Title

      Chem. Mater.

      Volume: 32 Pages: 8373-8371

    • DOI

      10.1021/acs.chemmater.0c02318

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] High Formability and Fast Lithium Diffusivity in Metastable Spinel Chloride for Rechargeable All‐Solid‐State Lithium‐Ion Batteries2020

    • Author(s)
      Tanibata Naoto、Kato Masashi、Takimoto Shuta、Takeda Hayami、Nakayama Masanobu、Sumi Hirofumi
    • Journal Title

      Adv. Ener. & Sustain. Res.

      Volume: 1 Pages: 2000025-2000025

    • DOI

      10.1002/aesr.202000025

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Boron cage effects on Nd-Fe-B crystal structure’s stability2020

    • Author(s)
      Nguyen Duong-Nguyen、Dao Duc-Anh、Miyake Takashi、Dam Hieu-Chi
    • Journal Title

      The Journal of Chemical Physics

      Volume: 153 Pages: 114111-114111

    • DOI

      10.1063/5.0015977

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] スペクトラムイメージデータのノイズ処理と信号抽出の最近の進展2020

    • Author(s)
      武藤 俊介、志賀 元紀
    • Journal Title

      顕微鏡

      Volume: 55 Pages: 60-64

    • NAID

      130007897865

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] High-throughput production of force-fields for solid-state electrolyte materials2020

    • Author(s)
      Kobayashi Ryo、Miyaji Yasuhiro、Nakano Koki、Nakayama Masanobu
    • Journal Title

      APL Materials

      Volume: 8 Pages: 081111-081111

    • DOI

      10.1063/5.0015373

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Bayesian-optimization-guided experimental search of NASICON-type solid electrolytes for all-solid-state Li-ion batteries2020

    • Author(s)
      Harada Maho、Takeda Hayami、Suzuki Shinya、Nakano Koki、Tanibata Naoto、Nakayama Masanobu、Karasuyama Masayuki、Takeuchi Ichiro
    • Journal Title

      J. Mater. Chem. A

      Volume: 8 Pages: 15103-15109

    • DOI

      10.1039/d0ta04441e

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Metastable Chloride Solid Electrolyte with High Formability for Rechargeable All-Solid-State Lithium Metal Batteries2020

    • Author(s)
      Tanibata Naoto、Takimoto Shuta、Nakano Koki、Takeda Hayami、Nakayama Masanobu、Sumi Hirofumi
    • Journal Title

      ACS Materials Lett.

      Volume: 2 Pages: 880-886

    • DOI

      10.1021/acsmaterialslett.0c00127

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Exhaustive and informatics-aided search for fast Li-ion conductor with NASICON-type structure using material simulation and Bayesian optimization2020

    • Author(s)
      Nakano Koki, Noda Yusuke, Tanibata Naoto, Takeda Hayami, Nakayama Masanobu, Kobayashi Ryo, Takeuchi Ichiro
    • Journal Title

      APL Materials

      Volume: in press Pages: 041112-041112

    • DOI

      10.1063/5.0007414

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Arrangement in La1/3NbO3 Obtained by First-Principles Density Functional Theory with Cluster Expansion and Monte Carlo Simulation2020

    • Author(s)
      Zijian Yang, Robyn E Ward, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Toru Asaka
    • Journal Title

      J. Phys. Chem. C

      Volume: in press Pages: 9746-9754

    • DOI

      10.1021/acs.jpcc.0c01350

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Surface-Dependent Stability of the Interface between Garnet Li7La3Zr2O12 and the Li Metal in the All-Solid-State Battery from First-Principles Calculations2020

    • Author(s)
      Gao Bo、Jalem Randy、Tateyama Yoshitaka
    • Journal Title

      ACS Applied Materials & Interfaces

      Volume: 12 Pages: 16350-16358

    • DOI

      10.1021/acsami.9b23019

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Activation and stabilization mechanisms of anionic redox for Li storage applications: Joint experimental and theoretical study on Li2TiO3?LiMnO2 binary system2020

    • Author(s)
      Kobayashi Yuki、Sawamura Miho、Kondo Sayaka、Harada Maho、Noda Yusuke、Nakayama Masanobu、Kobayakawa Sho、Zhao Wenwen、Nakao Aiko、Yasui Akira、Rajendra Hongahally Basappa、Yamanaka Keisuke、Ohta Toshiaki、Yabuuchi Naoaki
    • Journal Title

      Materials Today

      Volume: in-press Pages: 43-55

    • DOI

      10.1016/j.mattod.2020.03.002

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Multiorbital bond formation for stable oxygen-redox reaction in battery electrodes2020

    • Author(s)
      T. Sudayama, K. Uehara, T. Mukai, D. Asakura, X. M. Shi, A. Tsuchimoto, B. M. de Boisse, T. Shimada, E. Watanabe, Y. Harada, M. Nakayama, M. Okubo, A. Yamada
    • Journal Title

      Energy & Environmental Science

      Volume: 1 Pages: 1-1

    • DOI

      10.1039/c9ee04197d

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Li-ion transport at the interface between a graphite anode and Li2CO3 solid electrolyte interphase: ab initio molecular dynamics study2020

    • Author(s)
      Baba Takeshi、Sodeyama Keitaro、Kawamura Yoshiumi、Tateyama Yoshitaka
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 22 Pages: 10764-10774

    • DOI

      10.1039/c9cp06608j

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] 4.データ科学と第一原理計算を活用した蓄電池用固体電解質の物性評価2020

    • Author(s)
      中山 将伸, 中野 高毅
    • Journal Title

      Denki Kagaku

      Volume: 88 Issue: 1 Pages: 21-27

    • DOI

      10.5796/denkikagaku.20-fe0005

      10.5796/denkikagaku.20-FE0005

    • NAID

      130007806100

    • ISSN
      2433-3255, 2433-3263
    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Descriptors for dielectric constants of perovskite-type oxides by materials informatics with first-principles density functional theory2020

    • Author(s)
      Noda Yusuke、Otake Masanari、Nakayama Masanobu
    • Journal Title

      Science and Technology of Advanced Materials

      Volume: 21 Pages: 92-99

    • DOI

      10.1080/14686996.2020.1724824

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Novel Mg-ion conductive oxide of μ-cordierite Mg0.6Al1.2Si1.8O62020

    • Author(s)
      Takeda Hayami、Nakano Koki、Tanibata Naoto、Nakayama Masanobu
    • Journal Title

      Science and Technology of Advanced Materials

      Volume: 21 Pages: 131-138

    • DOI

      10.1080/14686996.2020.1730237

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] First-Principles Density Functional Theory Calculations for Formic Acid Adsorption onto Hydro-Garnet Compounds2020

    • Author(s)
      Nakayama Masanobu、Ishida Kunihiro、Watanabe Kentaro、Tanibata Naoto、Takeda Hayami、Maeda Hirotaka、Kasuga Toshihiro
    • Journal Title

      ACS Omega

      Volume: 5 Pages: 4083-4089

    • DOI

      10.1021/acsomega.9b03746

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Asymmetry in the Solvation?Desolvation Resistance for Li Metal Batteries2020

    • Author(s)
      Tanibata Naoto、Morimoto Riku、Nishikawa Kei、Takeda Hayami、Nakayama Masanobu
    • Journal Title

      Analytical Chemistry

      Volume: 92 Pages: 3499-3502

    • DOI

      10.1021/acs.analchem.9b05321

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] 全固体電池の開発におけるイオン伝導性セラミックスの材料探索2020

    • Author(s)
      中野 高毅, 中山 将伸
    • Journal Title

      分離技術

      Volume: 50 Pages: 11-17

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Measurement of nanoscale local stress distribution in phase-separated glass using scanning transmission electron microscopy-cathodoluminescence2020

    • Author(s)
      Yamada Taiki、Ohtsuka Masahiro、Takahashi Yoshimasa、Yoshino Haruhiko、Amma Shin-ichi、Muto Shunsuke
    • Journal Title

      Materialia

      Volume: 9 Pages: 100578-100578

    • DOI

      10.1016/j.mtla.2019.100578

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Possible high-potential ilmenite type Na_1MO_3 (M=V-Ni) cathodes realized by dominant oxygen redox reaction2020

    • Author(s)
      M. H. N. Assadi, Masashi Okubo, Atsuo Yamada, Yoshitaka Tateyama
    • Journal Title

      Physical Review Materials

      Volume: 4 Pages: 015401-015401

    • DOI

      10.1103/physrevmaterials.4.015401

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Application of machine learning techniques to electron microscopic/spectroscopic image data analysis2020

    • Author(s)
      Shunsuke Muto, Motoki Shiga
    • Journal Title

      Microscopy

      Volume: 69 Pages: 110-122

    • DOI

      10.1093/jmicro/dfz036

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Li+ Transport Mechanism at the Heterogeneous Cathode/Solid Electrolyte Interface in an All-Solid-State Battery via the First-Principles Structure Prediction Scheme2019

    • Author(s)
      Gao Bo、Jalem Randy、Ma Yanming、Tateyama Yoshitaka
    • Journal Title

      Chemistry of Materials

      Volume: 32 Pages: 85-96

    • DOI

      10.1021/acs.chemmater.9b02311

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Non-negative matrix factorization and its extensions for spectral image data analysis2019

    • Author(s)
      Motoki Shiga, Shunsuke Muto
    • Journal Title

      e-Journal of Surface Science and Nanotechnology

      Volume: 17 Pages: 148-154

    • DOI

      10.1380/ejssnt.2019.148

    • NAID

      130007710083

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] STEM‐EELS analysis of the interface structures of composite ASS‐LIB electrodes fabricated via aerosol deposition2019

    • Author(s)
      Yamamoto Yuta、Iriyama Yasutoshi、Muto Shunsuke
    • Journal Title

      Journal of the American Ceramic Society

      Volume: 103 Pages: 1454-1462

    • DOI

      10.1111/jace.16813

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Presentation] 「京」・「富岳」を用いた蓄電池内現象の見える化2022

    • Author(s)
      館山佳尚
    • Organizer
      「第5回元素戦略シンポジウム」革新的マテリアルでカーボンニュートラルな社会を構築
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 理論計算による全固体電池の電子・イオン移動の可視化2022

    • Author(s)
      館山佳尚
    • Organizer
      近畿化学協会コンピュータ化学会 第112回例会 公開講演会「電池材料と計算化学」
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 「富岳」「京」を用いた蓄電池内現象の可視化2022

    • Author(s)
      館山佳尚
    • Organizer
      第50回産応協セミナー 計算科学の発展と展望:京・富岳の活用事例を通して
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 「富岳」「京」を用いた蓄電池内イオン・電子移動の見える化2022

    • Author(s)
      館山佳尚
    • Organizer
      第23回GREENシンポジウム
    • Related Report
      2021 Annual Research Report
  • [Presentation] 「富岳」電池課題全体概要2022

    • Author(s)
      館山佳尚
    • Organizer
      「富岳」電池課題 第2回公開シンポジウム(成果報告会)
    • Related Report
      2021 Annual Research Report
  • [Presentation] 全固体電池材料のイオン輸送機構に関する計算予測2022

    • Author(s)
      館山佳尚
    • Organizer
      「富岳」電池課題 第2回公開シンポジウム(成果報告会)
    • Related Report
      2021 Annual Research Report
  • [Presentation] 「富岳」電池課題の概要2022

    • Author(s)
      館山佳尚
    • Organizer
      スーパーコンピュータ「富岳」成果創出加速プログラムシンポジウム富岳百景 研究交流会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 次世代EV開発に向けたバッテリーマテリアル研究on「富岳」2022

    • Author(s)
      館山佳尚
    • Organizer
      スーパーコンピュータ「富岳」成果創出加速プログラムシンポジウム富岳百景 公開シンポジウム
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 材料データから材料の物性を理解するための証拠へ2022

    • Author(s)
      DAM Hieu-Chi
    • Organizer
      日本化学会 第102春季大会 (2022) ・ イノベーション共創プログラム(CIP)・ マテリアルズ・インフォマティクスの表面・界面系への拡張
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 計測インフォマティクスの誘惑とその功罪・私的展望2022

    • Author(s)
      武藤俊介
    • Organizer
      CREST-さきがけ複合領域「情報計測」令和3年度 材料分野における情報計測クラスタ会議
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 蓄電池がもたらすグリーン社会2021

    • Author(s)
      館山佳尚
    • Organizer
      応用物理学会 第155回 結晶工学分科会研究会 カーボンニュートラルに結晶工学が果たす役割- 地球温暖化問題の現状と解決に向けた最前線
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] Microscopic Electrochemistry of Ion Transport at Heterogeneous Solid-Solid Interface in Li-Ion Battery2021

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      IUMRS-ICA2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] DFT study on interfaces in solid state battery via direct interface models2021

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      3rd WORLD CONFERENCE ON SOLID ELECTROLYTES FOR ADVANCED APPLICATIONS: GARNETS AND COMPETITORS
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Ion and Electron Transfer at Interfaces in Solid-state Batteries Via First-principles Calculations2021

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      International Battery Association 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 電解質界面・電解質探索に関する計算・データ科学研究動向2021

    • Author(s)
      館山佳尚
    • Organizer
      日本化学会 第15回技術開発フォーラム:全固体電池の最新動向
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] DFT approaches to electron and ion transfer in battery & DFT-based studies on battery issues2021

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      EU-Japan workshop on HPC-based material sciences
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 触媒・蓄電池内の金属酸化物表面・界面過程の微視的理論2021

    • Author(s)
      館山佳尚
    • Organizer
      第141回フロンティア材料研究所学術講演会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 「富岳」電池課題概要 &全固体電池の材料課題解決への取組み2021

    • Author(s)
      館山佳尚
    • Organizer
      「富岳」成果創出加速プログラム 物質・材料系課題合同研究会プログラム
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] First-principles MD simulations of reduction/oxidation reactions in electrolyte solutions2021

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      Pacifichem 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] DFT-Based Computational Design Of Inverse Ruddlesden-Popper-Type Solid Electrolytes For All-Solid-State Lithium Ion Battery Application2021

    • Author(s)
      Randy Jalem, Yoshitaka Tateyama, Kazunori Takada, Masanobu Nakayama
    • Organizer
      IUMRS-ICA2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Surface-Dependent Stability of Interface between Garnet Li7La3Zr2O12 and Li Metal in the All-Solid-State Battery: A First-Principles Study2021

    • Author(s)
      Bo Gao
    • Organizer
      3rd WORLD CONFERENCE ON SOLID ELECTROLYTES FOR ADVANCED APPLICATIONS: GARNETS AND COMPETITORS
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Computational Exploration of Inverse Ruddlesden-Popper-Type Solid Electrolytes for All-Solid-State Lithium Ion Batteries by First-Principles DFT Calculations2021

    • Author(s)
      Randy Jalem
    • Organizer
      3rd WORLD CONFERENCE ON SOLID ELECTROLYTES FOR ADVANCED APPLICATIONS: GARNETS AND COMPETITORS
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] First-Principles DFT-based Computational Design of Novel Solid Electrolytes with Inverse Ruddlesden-Popper Tetragonal Structure for All-Solid-State Batteries2021

    • Author(s)
      ハレム ランディ、館山佳尚、高田和典、中山将伸
    • Organizer
      第62回電池討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Revealing the Microscopic Electrochemistry at the Cathode/Coating/Solid Electrolyte Interfaces via the First-Principles Structure Prediction Scheme2021

    • Author(s)
      Bo Gao, Randy Jalem, Yoshitaka Tateyama
    • Organizer
      第62回電池討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 分子動力学法による Li{N(SO2F)2}(NCCH2CH2CN)2有機結晶電解質の高速リチウムイオン伝導機構の解明2021

    • Author(s)
      佐々木遼馬、守谷誠、渡邊佑紀、西尾和記、一杉太郎、館山佳尚
    • Organizer
      第62回電池討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Exploration of Li-Rich Inorganic Compounds with Inverse Ruddlesden-Popper-Type Structure by First-Principles DFT Calculations for Solid Electrolyte Application in All-Solid-State Batteries2021

    • Author(s)
      Randy Jalem, Yoshitaka Tateyama, Kazunori Takada, Masanobu Nakayama
    • Organizer
      2021 MRS Fall Meeting & Exhibit
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Combining density functional theory approaches and Bayesian optimization for the large-scale efficient search of novel all-solid-state battery electrolytes2021

    • Author(s)
      Randy Jalem
    • Organizer
      Pacifichem 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 全固体電池材料探索のための材料インフォマティクス2021

    • Author(s)
      中山 将伸
    • Organizer
      日本セラミックス協会関西支部 2021 年度支部セミナー
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] NASICON型Liイオン導電性酸化物の安定性、イオン伝導、界面イオン交換2021

    • Author(s)
      中山 将伸
    • Organizer
      第182回電子セラミック・プロセス研究会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] Liイオン導電性 NASICON型材料の固固界面構造と材料計算2021

    • Author(s)
      中山 将伸
    • Organizer
      第1回計算イオニクス研究会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] Highly deformable Chloride Electrolyte for Rechargeable All-Solid-State Lithium Metal Batteries2021

    • Author(s)
      Naoto Tanibata, Syuta Takimoto, Koki Nakano, Hayami Takeda, Masanobu Nakayama, Hiroshi Sumi
    • Organizer
      Materials Research Meeting 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Composition optimization of NASICON type solid electrolyte using both experiments and Bayesian optimization.2021

    • Author(s)
      Hiroko Fukuda, Koki Nakano, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Yasuharu Ono
    • Organizer
      Materials Research Meeting 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Machine Learning Prediction of Li Ion Migration Performance Using Compositional Descriptors2021

    • Author(s)
      Risa Yasuda, Taruto Atsumi, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama
    • Organizer
      Materials Research Meeting 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 実験とベイズ最適化法を併用した固体電解質の最適組成探索2021

    • Author(s)
      武田はやみ,原田真帆,楊 子健,中野高毅,谷端直人,中山将伸
    • Organizer
      第31回日本MRS年次大会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 分子動力学法と機械学習を用いたNASICON型リチウムイオン伝導体LiZr2(PO4)3の粒界シミュレーション2021

    • Author(s)
      中野高毅、谷端直人、武田はやみ、小林亮、中山将伸
    • Organizer
      第31回日本MRS年次大会
    • Related Report
      2021 Annual Research Report
  • [Presentation] ハイスループット力場を用いた高リチウムイオン伝導性塩化物材料の探索2021

    • Author(s)
      相津新、野中直貴、瀧本秀太、中野高毅、谷端直人、武田はやみ、中山将伸、小林亮
    • Organizer
      日本セラミックス協会東海支部学術研究発表会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Naイオン電池Na-Sn合金系負極材料におけるNaイオン拡散能2021

    • Author(s)
      赤塚涼乃・松ノ下広騎・竹内寛和、谷端直人、武田はやみ、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
    • Related Report
      2021 Annual Research Report
  • [Presentation] 高変形能を有するLi2FeCl4のメカノケミカル合成とリチウムイオン伝導性評価2021

    • Author(s)
      谷端直人、加藤雅士、瀧本秀太、中野高毅、武田はやみ、中山将伸、鷲見 裕史
    • Organizer
      2021年電気化学秋季大会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 実験とベイズ最適化を併用したNASICON型固体電解質の最適組成探索2021

    • Author(s)
      福田紘子、中野高毅、谷端直人、武田はやみ、中山将伸、大野康晴
    • Organizer
      日本セラミックス協会第34回秋季シンポジウム
    • Related Report
      2021 Annual Research Report
  • [Presentation] ハイスループット力場を用いた新規Li-S系固体電解質材料の探索2021

    • Author(s)
      近藤 諒、宮路 康裕、中野 弘毅、谷端 直人、武田 はやみ、中山 将伸、小林 亮
    • Organizer
      日本セラミックス協会第34回秋季シンポジウム
    • Related Report
      2021 Annual Research Report
  • [Presentation] 機械学習の最前線:電気化学デバイス材料微構造設計のための機械学習2021

    • Author(s)
      井上 元
    • Organizer
      2021 年度 SOFC 研究会総会 及び第 119 回 SOFC 研究会 (Web 講演会)
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 実電極層内特性評価と構造設計のための計算技術開発2021

    • Author(s)
      井上 元
    • Organizer
      日本化学会第101回春季年会(2021)
    • Related Report
      2021 Annual Research Report 2020 Annual Research Report
    • Invited
  • [Presentation] Evaluation and optimization of heterogeneous electrode structure in secondary batteries and fuel cells by numerical analysis and direct observation2021

    • Author(s)
      井上 元
    • Organizer
      第2回SNU-KYUSHU JOINT SYMPOSIUM
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 数値シミュレーションによる全固体電池電極の動的構造変形と電池特性解析2021

    • Author(s)
      井上 元
    • Organizer
      第82回応用物理学会秋季学術講演会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 数値シミュレーションと機械学習による粒子構造の応力推算2021

    • Author(s)
      小森 千有里, 石川 翔太, 布下 敬太, 宗 マグナス, 木村 直樹, 井上 元, 柘植 義文
    • Organizer
      化学工学会第52回秋季大会電池シンポジウム
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] リチウム電池、燃料電池の電極設計のためのシミュレーション技術2021

    • Author(s)
      井上 元
    • Organizer
      2021年度第31回高分子学会東海支部東海ミニシンポジウム
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 計算技術によるリチウムイオン電池電極層の特性評価と構造設計2021

    • Author(s)
      井上 元
    • Organizer
      神奈川大学新型電池オープンラボ講演会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] Learning similarities between materials from data2021

    • Author(s)
      DAM Hieu-Chi
    • Organizer
      Materials Research Meeting 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Elucidating atomic-scale phenomena with transmission electron microscopy: a study of gold nanocontact2021

    • Author(s)
      DAO Duc-Anh, Vu Tien-Sinh, Nguyen Duong-Nguyen, Keisuke Ishizuka, Yoshifumi Oshima, Masahiko Tomitori, DAM Hieu-Chi
    • Organizer
      2021 IUPAP Conference on Computational Physics
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Deep attention model for extracting material structure-property relationships2021

    • Author(s)
      VU Tien-Sinh, DAM Hieu-Chi
    • Organizer
      2021 IUPAP Conference on Computational Physics
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Application of evidence theory to recommend solvent mixtures for chemical exfoliation of graphite2021

    • Author(s)
      HA Minh-Quyet, DAM Hieu-Chi
    • Organizer
      2021 IUPAP Conference on Computational Physics
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Statistical Machine Learning approaches for Noisy Spectral Imaging Data2021

    • Author(s)
      M. Shiga, S. Muto
    • Organizer
      The 9th International Symposium on Surface Science
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 炭酸ナトリウム過剰添加によって合成したNaTi2(PO4)3負極の水系Naイオン電池特性2021

    • Author(s)
      喜多條鮎子, 山下真歩, 岡田昌樹, 小林渉, 武藤俊介
    • Organizer
      第62回電池討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 高エネルギー電子プローブを用いたナノ物性計測法の開発と磁性材料への応用2021

    • Author(s)
      武藤俊介, 大塚真弘
    • Organizer
      日本金属学会2021年秋期第169回講演大会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] ポリマーブレンドのナノスケール化学イメージング2021

    • Author(s)
      武藤俊介, 梅本大樹, 荒井重勇, 菊間淳, 乙部博英
    • Organizer
      第70回高分子討論会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 分光スペクトル解析のための統計的機械学習2021

    • Author(s)
      志賀元紀, 武藤俊介
    • Organizer
      日本顕微鏡学会第77回学術講演会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 全固LIB電解質/正極界面相のSTEM-EELS ハイパースペクトラムイメージ解析2021

    • Author(s)
      武藤俊介, 山本悠太, 館山佳尚, 入山恭寿
    • Organizer
      日本顕微鏡学会第77回学術講演会
    • Related Report
      2021 Annual Research Report
  • [Presentation] スパースモデリングによるEXELFS解析2021

    • Author(s)
      駒井心一, 武藤俊介, 大塚真弘
    • Organizer
      日本顕微鏡学会第77回学術講演会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 蓄電池材料インフォマティクス2021

    • Author(s)
      中山 将伸
    • Organizer
      日本セラミックス協会 2021年年会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 第一原理計算を用いた無秩序岩塩型酸化物における固体内酸素レドックス反応解析2021

    • Author(s)
      中山 将伸
    • Organizer
      日本化学会第101回春季年会 併催シンポジウム 新学術領域研究「蓄電固体界面科学」成果報告会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 全固体電池におけるLATP/LCO界面で何が起こっているか-断面STEM-EELS解析でここまでわかる-2021

    • Author(s)
      武藤俊介
    • Organizer
      日本化学会第101回春季年会 併催シンポジウム 新学術領域研究「蓄電固体界面科学」成果報告会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] DFT calculation study on Li metal / LLZO electrolyte interfaces: stability and ion transport2021

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      Interface IONICS online symposium 2021 Spring
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] DFT-based understanding of ion transfer at heterogeneous solid-solid interfaces in batteries2021

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      CECAM/Psi-k Flagship Workshop "Materials Design for Energy Storage and Conversion: Theory and Experiment"
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Analysis and optimization for Li conductive NASICON-type LiZr2(PO3)4 solid electrolytes2021

    • Author(s)
      Masanobu Nakayama
    • Organizer
      45th International Conference and Expo on Advanced Ceramics and Composites (ICACC2021)
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 材料インフォマティクスを活用した蓄電池材料の効率的な最適化と発見2021

    • Author(s)
      中山 将伸
    • Organizer
      CAE POWER 2020
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] Introduction: Materials informatics for a low-carbon society2021

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      e-ASIA Joint Research Program Online Workshop on Materials Informatics
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 第一原理計算による金属 Li とガーネット型固体電解質材料の固固界面評価2021

    • Author(s)
      岩崎 梨音、石田 国大、谷端 直人、武田 はやみ、中山 将伸
    • Organizer
      日本セラミックス協会2021年年会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 高成形性を有するLiAlCl4固体電解質のメカノケミカル合成と電気化学的評価2021

    • Author(s)
      谷端直人、瀧本秀太、中野高毅、武田はやみ、中山将伸、鷲見 裕史
    • Organizer
      日本セラミックス協会2021年年会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 機械学習の最前線:電気化学デバイス材料微構造設計のための機械学習2021

    • Author(s)
      井上 元
    • Organizer
      2021 年度 SOFC 研究会総会 及び第 119 回 SOFC 研究会 (Web 講演会)
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] DFT Sampling Studies on Interface Ionics at Heterogeneous Solid-Solid Interfaces in Batteries2020

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      ENGE 2020
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Analysis of Microscopic Interface Ionics at Heterogeneous Solid-Solid Interfaces in Batteries2020

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      PRiME 2020
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 反応科学超高圧走査透過電子顕微鏡の最前線2020

    • Author(s)
      武藤俊介
    • Organizer
      学振ナノプローブテクノロジー第167委員会 第94回研究会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 蓄電固体界面の材料シミュレーションとインフォマティクス2020

    • Author(s)
      中山 将伸
    • Organizer
      日本セラミックス協会 第33回秋季シンポジウム
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] Using Bayesian Optimization to Accelerate the Screening of Perovskite-type Solid Electrolyte for All-Solid-State Li-ion Batteries2020

    • Author(s)
      Zijian Yang、Naoto Tanibata、Hayami Takeda、Masanobu Nakayama
    • Organizer
      第61回電池討論会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 全固体リチウム金属電池用電解質LiAlCl4のメカノケミカル合成と電気化学特性2020

    • Author(s)
      瀧本秀太, 中野高毅, 谷端直人, 武田はやみ, 中山将伸
    • Organizer
      第61回電池討論会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 第一原理計算による全固体リチウムイオン電池における正極-固体電解質界面の構造解析2020

    • Author(s)
      石田国大、近藤諒、谷端直人、武田はやみ、中山将伸
    • Organizer
      第61回電池討論会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 高イオン伝導性固体電解質材料の探索に向けた機械学習型力場の構築2020

    • Author(s)
      近藤諒、宮路康裕、中野高毅、小林亮、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
    • Related Report
      2020 Annual Research Report
  • [Presentation] Highly efficient composition optimization of high Li-ion conductors using material simulation and Bayesian optimization2020

    • Author(s)
      Koki Nakano, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Yusuke Noda, Ryo Kobayashi, and Ichiro Takeuchi
    • Organizer
      6th International Conference on Electronic Materials and Nanotechnology for Green Environment (ENGE 2020)
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Preparation of Metastable Chloride Solid Electrolyte with High Formability for All-Solid-State Lithium Metal Batteries2020

    • Author(s)
      Shuta Takimoto, Koki Nakano, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama
    • Organizer
      6th International Conference on Electronic Materials and Nanotechnology for Green Environment (ENGE 2020)
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Structure Classification for Li Containing Oxides by Machine Learning2020

    • Author(s)
      Risa Yasuda, Taruto Atsumi, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama
    • Organizer
      6th International Conference on Electronic Materials and Nanotechnology for Green Environment (ENGE 2020)
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 電極層内の粒子分散状態が全固体電池特性に及ぼす影響2020

    • Author(s)
      井上 元・宗 マグヌス・ 平手 隆晴・柘植 義文
    • Organizer
      化学工学会 第51回秋季大会(2020)
    • Related Report
      2020 Annual Research Report
  • [Presentation] 外部応力と体積変化を考慮した全固体電池の電池特性シミュレーション2020

    • Author(s)
      布下 敬太・平手 隆晴・木村 直樹・井上 元・柘植 義文
    • Organizer
      化学工学会 第51回秋季大会(2020)
    • Related Report
      2020 Annual Research Report
  • [Presentation] 計算、観察、機械学習による多孔質電極構造特性の推定2020

    • Author(s)
      石川 翔太・宋 マグヌス・木村 直樹・井上 元・柘植 義文
    • Organizer
      化学工学会 第51回秋季大会(2020)
    • Related Report
      2020 Annual Research Report
  • [Presentation] Evaluation of effect of volume expansion on cell performance of all-solid-state batteries with 1D simulation2020

    • Author(s)
      Keita Nunoshita, Gen Inoue,Yoshifumi Tsuge,Naoki Kimura
    • Organizer
      2020年 電気化学秋季大会 (PRiME2020:第8回日米合同大会)
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Simulation of Correlation Estimation of Porous Structure Properties of Secondary Battery Using Machine Learning2020

    • Author(s)
      Shota Ishikawa, Gen Inoue,Yoshifumi Tsuge,Naoki Kimura
    • Organizer
      2020年 電気化学秋季大会 (PRiME2020:第8回日米合同大会)
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Modelling Intercalation Induced Stresses in All Solid-State Batteries Using Discrete Element Method2020

    • Author(s)
      Magnus So, Ryusei Hirate, Keita Nunoshita, Shota Ishikawa, and Yoshifumi Tsuge
    • Organizer
      2020年 電気化学秋季大会 (PRiME2020:第8回日米合同大会)
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 実験データ解析に機械学習は本当に有効か?2020

    • Author(s)
      武藤俊介
    • Organizer
      日本顕微鏡学会第76回学術講演会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 名古屋大学反応科学超高圧走査透過電子顕微鏡の新展開2020

    • Author(s)
      武藤俊介
    • Organizer
      日本顕微鏡学会第76回学術講演会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] ビームロッキング分析によるドーパント周りの局所格子歪みと酸素欠損サイトの評価2020

    • Author(s)
      大塚真弘, 織田健嗣, 田中誠, 北岡諭, 武藤俊介
    • Organizer
      日本顕微鏡学会第76回学術講演会
    • Related Report
      2020 Annual Research Report
  • [Presentation] ヘテロ固固界面構造探索手法の開発と全固体電池界面への適用2020

    • Author(s)
      Bo Gao, Randy Jalem, Yoshitaka Tateyama
    • Organizer
      日本セラミックス協会 第33回秋季シンポジウム
    • Related Report
      2020 Annual Research Report
  • [Presentation] Inevitable Critical Issues of Fluorinated Alkoxyborate-based Electrolytes in Magnesium Battery Applications2020

    • Author(s)
      Toshihiko Mandai, Atsushi Ishikawa, Yoshitaka Tateyama
    • Organizer
      PRiME 2020
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Electron and ion modulation at the NASICON solid-electrolyte/electrode interfaces at static and operating conditions in all-solid-state batteries: A DFT study2020

    • Author(s)
      Hong-Kang Tian, Randy Jalem, Bo Gao, Yoshitaka Tateyama
    • Organizer
      PRiME 2020
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] A Theoretical Study for Revealing the Mechanism of Sodiation in Hard Carbon for High Capacity Anode2020

    • Author(s)
      Yong Youn, Azusa Kamiyama, Kei Kubota, Shinichi Komaba, Yoshitaka Tateyama
    • Organizer
      ENGE 2020
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] ガーネット型Li7La3Zr2O12/Li金属負極界面の安定性・酸化還元に関する第一原理計算研究2020

    • Author(s)
      Bo Gao, Randy Jalem, Yoshitaka Tateyama
    • Organizer
      第61回電池討論会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 炭酸リチウムSEI/グラファイト負極界面におけるLiイオン輸送の第一原理計算解析2020

    • Author(s)
      館山佳尚、袖山慶太郎
    • Organizer
      第61回電池討論会
    • Related Report
      2020 Annual Research Report
  • [Presentation] スクシノニトリル系分子結晶電解質の高速リチウムイオン伝導機構の分子動力学解析2020

    • Author(s)
      佐々木 遼馬、守谷 誠、渡邊 佑紀、西尾 和記、一杉 太郎、館山 佳尚
    • Organizer
      電気化学会第88回大会
    • Related Report
      2020 Annual Research Report
  • [Presentation] Mg(B(HFIP)4)2系電解質におけるMg金属析出反応機構の解明2020

    • Author(s)
      トウルソン フィロラ, 山本 健太郎,万代 俊彦,館山 佳尚, 中西 康次, 内山 智貴, 渡邊 稔樹, 金村 聖志, 内本 喜晴
    • Organizer
      第61回電池討論会
    • Related Report
      2020 Annual Research Report
  • [Presentation] Local stress distribution in phase-separated glass by scanning transmission electron microscopy-cathodoluminescence2020

    • Author(s)
      Shunsuke Muto, Taiki Yamada, Masahiro Ohtsuka, Haruhiko Yoshino, Shin-ichi Amma and Yoshimasa Takahashi
    • Organizer
      12th Asia-Pacific Microscopy Conference, APMC-2020
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Laplace変換インピーダンス法を用いたリチウム金属電極における非対称な充放電抵抗の解析2020

    • Author(s)
      谷端直人・森本陸・西川慶・武田はやみ・中山将伸
    • Organizer
      電気化学会第87回大会
    • Related Report
      2019 Annual Research Report
  • [Presentation] “Evaluation of the Mg-ion conductivity and phase stability of Mg-ion conductor MgZr4(PO4)6 by DFT method”2020

    • Author(s)
      K. Nakano, Y. Noda, N. Tanibata, M. Nakayama, K. Kajihara, K. Kanamura
    • Organizer
      The 13th Pacific Rim Conference of Ceramic Societies,
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] エネルギー物質科学と界面イオニクス・エレクトロニクス2019

    • Author(s)
      館山 佳尚
    • Organizer
      第58回 玉城嘉十郎教授記念公開学術講演会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 第一原理酸化還元反応シミュレーション2019

    • Author(s)
      館山 佳尚
    • Organizer
      第33回分子シミュレーション討論会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 全固体電池とマテリアルズ・インフォマティクス2019

    • Author(s)
      中山 将伸
    • Organizer
      耐火物技術協会東海支部, 2019年度見学講習会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] omputational and theoretical electrochemistry of Li-ion states around electrode / solid electrolyte interfaces2019

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      The 10th Asian Conference on Electrochemical Power Sources 2019 (ACEPS-10)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] マテリアルズ・インフォマティクスによる蓄電池材料の探索2019

    • Author(s)
      中山 将伸
    • Organizer
      日本ファインセラミックス協会, JFCAセミナー
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] DFT Sampling Studies on Interface Ionics at Disordered Heterogeneous Solid-Solid Interfaces2019

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      The 22nd Asian Workshop on First-Principles Electronic Structure Calculations (Asian-22)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Single pass STEM-EMCD for quantitative magnetic moment measurement2019

    • Author(s)
      Shunsuke Muto
    • Organizer
      Beijing Conference and Exhibition on Instrumental Analysis (BCEIA 2019)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Machine learning techniques for electron microscopic/spectroscopic image data analysis2019

    • Author(s)
      Shunsuke Muto
    • Organizer
      12th International Symposium on Atomic Level Characterization for New Materials and Devices ’19, ALC’19
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] High-voltage scanning/transmission electron microscopy at Nagoya―Where do we come from? What are we? Where are we going? ―2019

    • Author(s)
      Shunsuke Muto
    • Organizer
      International Conference on Analytical Science and Technology, ICAST 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] DFT studies on ionic and electronic states around electrode/solid-electrolyte interfaces via efficient structure search techniques2019

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      2nd World Conference on Solid Electrolytes for Advanced Applications: Garnets and Competitor
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Data-Driven Materials Exploration of Ion Conductive Ceramics for All Solid-State Rechargeable Batteries with Materials Simulation2019

    • Author(s)
      Masanobu Nakayama
    • Organizer
      2nd World Conference on Solid Electrolytes for Advanced Applications: Garnets and Competitors
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Quantitative element/site-selective chemical analysis of crystalline materials using a beam-rocking method2019

    • Author(s)
      Shunsuke Muto, and Masahiro Ohtsuka
    • Organizer
      Frontiers of Electron Microscopy on Materials Science, FEMMS 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Mining Physical/Chemical Properties from Nano-Scale Areas Using STEM Spectroscopic Methods and Informatics Techniques2019

    • Author(s)
      Shunsuke Muto, Jakob Spiegelberg, Motoki Shiga, Masahiro Ohtsuka and Jan Rusz
    • Organizer
      The 10th Pacific Rim International Conference on Advanced Materials and Processing, PRICM10
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] DFT sampling approach to interface and surface processes in catalyst and battery2019

    • Author(s)
      Yoshitaka Tateyama
    • Organizer
      CPMD Meeting 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 第一原理計算からみた蓄電池界面のイオン・電子状態2019

    • Author(s)
      館山 佳尚
    • Organizer
      第74回 固体イオニクス研究会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] 材料シミュレーションとベイズ最適化を用いたNASICON型高Liイオン伝導体の探索2019

    • Author(s)
      中野高毅、小林亮、谷端直人、武田はやみ、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
    • Related Report
      2019 Annual Research Report
  • [Presentation] メカノケミカル法によるLi2FeCl4の合成とリチウムイオン伝導性評価2019

    • Author(s)
      谷端直人・加藤雅士・中野高毅・武田はやみ・中山将伸
    • Organizer
      第58回セラミックス基礎科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 高Naイオン伝導性Na2V3O7電極の構造解析とDFT計算を用いたNa拡散機構解析2019

    • Author(s)
      谷端直人・前田将基・近藤祐生・山田祥平・武田はやみ・中山将伸・Christian Masquelier
    • Organizer
      第58回 東海若手セラミスト懇話会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Li過剰NASICON型固体電解質のLiイオン伝導性評価及び高伝導性組成探索2019

    • Author(s)
      原田真帆,武田はやみ,中野高毅,谷端直人,中山将伸
    • Organizer
      第60回電池討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] ベイズ最適化によるLi過剰NASICON型酸化物系固体電解質の高伝導性組成探索2019

    • Author(s)
      原田真帆,武田はやみ,中野高毅,谷端直人,中山将伸
    • Organizer
      第58回セラミックス基礎討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] ハイスループット計算と機械学習によるナトリウム電池材料の探索2019

    • Author(s)
      李 海仁、中野高毅、谷端 直人、武田はやみ、中山将伸
    • Organizer
      第58回セラミックス基礎討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 第一原理計算によるLi過剰系酸フッ化物正極材料のレドックス機構解析2019

    • Author(s)
      前田将基、谷端直人、中山将伸、薮内直明
    • Organizer
      第58回セラミックス基礎討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 材料シミュレーションとベイズ最適化を用いた高Liイオン伝導体の高効率組成最適化2019

    • Author(s)
      中野高毅、谷端直人、武田はやみ、中山将伸、野田祐輔、小林亮、竹内一郎
    • Organizer
      電気化学会第87回大会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Charge reaction mechanisms of rocksalt-type Li1.2Mn0.4Ti0.4O2 cathode oxides using first principals calculations2019

    • Author(s)
      Sayaka Kondo,Naoto Tanibata,Hayami Takeda,Masanobu Nakayama,Naoaki Yabuchi
    • Organizer
      The 13th Pacific Rim Conference of Ceramics Societies
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] High-throughput Force Field Calculation towards the Search for Fast Ion Conductive Materials2019

    • Author(s)
      Y. Miyaji, K. Nakano, N. Tanibata, M. Nakayama, R. Kobayashi
    • Organizer
      Materials Research Meeting 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Computational study of diffusition evaluation of spinel cathodes materials for Mg ion batteries2019

    • Author(s)
      Taruto ATSUMI, Kohei SHIMOKAWA, Maho HARADA, Masanobu NAKAYAMA, Tetsu ICHITSUBO
    • Organizer
      Materials Research Meeting 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] リチウムイオン電池・燃料電池の数値解析とモデリング(化学工学的アプローチ)2019

    • Author(s)
      井上 元
    • Organizer
      電気化学会関東支部 第 55 回学際領域セミナー 電気化学デバイスの実用化に向けた学際的アプローチ
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] Simulation for all-solid state batteries with multi-element network model2019

    • Author(s)
      Ryusei Hirate, Hiroki Mashioka, Shinichiro Yano, Gen Inoue, Yoshifumi Tsuge
    • Organizer
      18th Asian Pacific Confederation of Chemical Engineering Congress, APCChE 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Evaluation of porous structure on dynamic behavior in Lithium-ion batteries by numerical simulation2019

    • Author(s)
      Gen Inoue, Hiroki Mashioka, Yoshifumi Tsuge
    • Organizer
      18th Asian Pacific Confederation of Chemical Engineering Congress, APCChE 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Integrated simulation approach to understand the relationship between fabrication process and cell performance in polymer electrolyte fuel cells2019

    • Author(s)
      Gen Inoue
    • Organizer
      The Fifth International Symposium on Innovative Materials and Processes in Energy Systems, IMPRES2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Identifying parameters from discharging and relaxation curves of Lithium-ion batteries using porous electrode theory2019

    • Author(s)
      Hiroki Mashioka, Gen Inoue, Yoshifumi Tsuge
    • Organizer
      The Fifth International Symposium on Innovative Materials and Processes in Energy Systems, IMPRES2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Interface of electrode-solid electrolyte composite of ASS-LIB fabricated by aerosol deposition analysed by STEM- EELS2019

    • Author(s)
      Y. Yamamoto, Y. Iriyama, S. Muto
    • Organizer
      International Conference on Materials and Systems for Sustainability (ICMaSS2019)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 固体酸化物電解質表面とAD法で作製した複合電極界面のSTEM-EELS分析2019

    • Author(s)
      山本 悠太, 入山 恭寿, 武藤 俊介
    • Organizer
      日本顕微鏡学会第75回学術講演会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Recent progress in quantitative STEM-energy loss magnetic chiral dichroism measurement,2019

    • Author(s)
      Shunsuke Muto
    • Organizer
      Beijing Conference and Exhibition on Instrumental Analysis (BCEIA 2019)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Microscope mechanism of Li-ion transport at Interfaces between LiCoO2 Cathode and Sulfide Electrolyte in All-Solid-State Battery via DFT-CALYPSO Method2019

    • Author(s)
      Bo Gao, Randy Jalem, Yanming Ma, Yoshitaka Tateyama
    • Organizer
      Materials research meeting 2019, MRS-Japan
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Structure Search and Property Analysis of Interfaces between Cathode and Solid Electrolyte in All-Solid-State Battery via DFT-CALYPSO Method2019

    • Author(s)
      Bo Gao, Randy Jalem, Yanming Ma, Yoshitaka Tateyama
    • Organizer
      The 10th Asian Conference on Electrochemical Power Sources 2019, The organizing committee of ACEPS-10
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Structure Search and Property Analysis of Interfaces between Cathode and Solid Electrolyte in All-Solid-State Battery via DFT-CALYPSO Method2019

    • Author(s)
      Bo Gao, Randy Jalem, Yanming Ma, Yoshitaka Tateyama,
    • Organizer
      The 22nd Asian Workshop on First-Principles Electronic Structure Calculations (Asian-22)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] The Oxidative Coupling of Methane Catalyzed by MgO; A First-Principle Based Microkinetics and Ab-initio Molecular Dynamics Study2019

    • Author(s)
      Atsushi Ishikawa and Yoshitaka Tateyama,
    • Organizer
      The 22nd Asian Workshop on First-Principles Electronic Structure Calculations (Asian-22)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] AMP2: A Package for Automated Ab-initio Calculation for Crystalline Materials2019

    • Author(s)
      Yong Youn, Miso Lee, Changho Hong, Doyeon Kim, Kanghoon Yim, Yoshitaka Tateyama,
    • Organizer
      The 22nd Asian Workshop on First-Principles Electronic Structure Calculations (Asian-22)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Force Field Parameterization using Genetic Algorithm for Lithium-Ion Battery Applications2019

    • Author(s)
      Xichan Gao, Yoshitaka Tateyama, Kazuto Akagi,
    • Organizer
      The 22nd Asian Workshop on First-Principles Electronic Structure Calculations (Asian-22)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Genetic Algorithm Based Force Field Parameterization for Lithium-Ion Battery Applications2019

    • Author(s)
      Xichan Gao, Yoshitaka Tateyama, Kazuto Akagi,
    • Organizer
      計算物質科学人材育成コンソーシアム(PCoMS)シンポジウム
    • Related Report
      2019 Annual Research Report
  • [Presentation] Atomic-scale insight into surface morphology and stability of interface between garnet Li7La3Zr2O12 and Li metal from first principles2019

    • Author(s)
      Bo Gao, Randy Jalem, Yoshitaka Tateyama,
    • Organizer
      2nd World Conference on Solid Electrolytes for Advanced Applications: Garnets and Competitors (Garnet2019), Organizing Committee of Garnet 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Density Functional Theory-Based Microkinetic Analysis of Oxidative Coupling of Methane Catalyzed by Pure and Lithium-Doped Magnesium Oxide2019

    • Author(s)
      Atsushi Ishikawa, Yoshitaka Tateyama,
    • Organizer
      EuropaCat2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Density functional theory-based microkinetic analysis of oxidative coupling of methane catalyzed by pure and lithium-doped magnesium oxide2019

    • Author(s)
      Atsushi Ishikawa, Yoshitaka Tateyama,
    • Organizer
      APCAT-8
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Effects of Magnesium-Organo-Haloaluminate complex in Magnesium Ion Battery electrolytes: A Car-Parrinello Molecular Dynamics (CPMD) Study2019

    • Author(s)
      Ashu Choudhary, Keitaro Sodeyama, Yoshitaka Tateyama,
    • Organizer
      CPMD Meeting 2019 - Pushing the Boundaries of Molecular Dynamics
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Structure Search and Property Analysis of Interfaces between Cathode and Solid Electrolyte in All-Solid-State Battery via DFT-CALYPSO Method2019

    • Author(s)
      Bo Gao, Randy Jalem, Yanming Ma, Yoshitaka Tateyama,
    • Organizer
      The eleventh International Conference on the Science and Technology for Advanced Ceramics (STAC-11)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [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/

    • Related Report
      2021 Annual Research Report 2020 Annual Research Report 2019 Annual Research Report
  • [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/

    • Related Report
      2021 Annual Research Report 2020 Annual Research Report 2019 Annual Research Report
  • [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/ecs/

    • Related Report
      2021 Annual Research Report 2020 Annual Research Report 2019 Annual Research Report
  • [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/

    • Related Report
      2021 Annual Research Report 2020 Annual Research Report 2019 Annual Research Report
  • [Remarks] 名古屋大学武藤研究室実験紹介

    • URL

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

    • Related Report
      2021 Annual Research Report
  • [Remarks] 名古屋大学武藤研究室ホームページ

    • URL

      http://www.nanoscopy.imass.nagoya-u.ac.jp/

    • Related Report
      2020 Annual Research Report 2019 Annual Research Report
  • [Funded Workshop] Interface IONICS International Online Symposium 20222022

    • Related Report
      2021 Annual Research Report

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Published: 2019-07-04   Modified: 2022-12-28  

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