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Affiliation Department |
Department of Physical Science and Engineering
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Title |
Associate Professor |
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Contact information |
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Homepage |
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External Link |
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KOBAYASHI Ryo
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Research Areas
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Nanotechnology/Materials / Thin film/surface and interfacial physical properties
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Manufacturing Technology (Mechanical Engineering, Electrical and Electronic Engineering, Chemical Engineering) / Mechanics of materials and materials
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Nanotechnology/Materials / Nanomaterials
Research Career
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Development of accurate force field for atomistic simulation of solids
International Joint Research Projects
Project Year： 2015.12
Papers
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Lithium ion transport environment by molecular vibrations in ion-conducting glasses Reviewed International coauthorship
Hiroki Yamada, Koji Ohara, Satoshi Hiroi, Atsushi Sakuda, Kazutaka Ikeda, Takahiro Ohkubo, Kengo Nakada, Hirofumi Tsukasaki, Hiroshi Nakajima, Laszlo Temleitner, Laszlo Pusztai, Shunsuke Ariga, Aoto Matsuo, Jiong Ding, Takumi Nakano, Takuya Kimura, Ryo Kobayashi, Takeshi Usuki, Shuta Tahara, Koji Amezawa, Yoshitaka Tateyama, Shigeo Mori, Akitoshi Hayashi
Energy and Environmental Materials 2023.03
Language：English Publishing type：Research paper (scientific journal)
DOI： 10.1002/eem2.12612
DOI： 10.1002/eem2.12612
Other Link： https://onlinelibrary.wiley.com/doi/10.1002/eem2.12612
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Screening chloride Li-ion conductors using high-throughput force-field molecular dynamics Reviewed
Shin Aizu, Shuta Takimoto, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Ryo Kobayashi
Journal of the American Ceramic Society 2023.01
Language：English Publishing type：Research paper (scientific journal)
DOI： 10.1111/jace.18991
Other Link： https://ceramics.onlinelibrary.wiley.com/doi/10.1111/jace.18991
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Na superionic conductor-type LiZr2(PO4)3 as a promising solid electrolyte for use in all-solid-state Li metal batteries Invited Reviewed International coauthorship International journal
Masanobu Nakayama, Koki Nakano, Maho Harada, Naoto Tanibata, Hayami Takeda, Yusuke Noda, Ryo Kobayashi, Masayuki Karasuyama, Ichiro Takeuchi, Masashi Kotobuki
Chemical Communications 58 9328 - 9340 2022.08
Language：English Publishing type：Research paper (scientific journal) Publisher：Royal Society of Chemistry
DOI： 10.1039/D2CC01526A
Other Link： https://pubs.rsc.org/en/content/articlelanding/2022/cc/d2cc01526a
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Vacancy-assisted ferroelectric domain growth in BaTiO3 under an applied electric field: A molecular dynamics study Reviewed International coauthorship International journal
Takahiro Tsuzuki, Shuji Ogata, Ryo Kobayashi, Masayuki Uranagase, Seiya Shimoi, Dilshod Durdiev, Frank Wendler
Journal of Applied Physics 131 194101-1 - 194101-10 2022.05
Language：English Publishing type：Research paper (scientific journal) Publisher：AIP Publishing
DOI： 10.1063/5.0090231
Other Link： https://aip.scitation.org/doi/10.1063/5.0090231
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Non-equilibrium molecular dynamics study on atomistic origin of grain boundary resistivity in NASICON-type Li-ion conductor Reviewed International journal
Ryo Kobayashi, Koki Nakano, Masanobu Nakayama
Acta Materialia 226 117596 2022.03
Authorship：Lead author Language：English Publishing type：Research paper (scientific journal) Publisher：Elsevier
Grain boundary (GB) resistance to ion conduction in solid-state electrolytes is one of the main issues on next-generation, high-performance rechargeable batteries. Thus, it is required to understand the origin of the GB resistance from the atomistic point of view. In this paper, a method to investigate the local ion flux using the non-equilibrium molecular dynamics (NEMD) is proposed, and it is demonstrated that the atomistic origin of the GB resistance in NASICON-type LiZr2(PO4)3 is clarified by the local ion-flux analysis of poly-crystalline system containing over half-million atoms in combination with Li-ion site potential energy analysis. The local ion-flux analysis enables us to visualize where Li ions migrate fast or slow in poly-crystalline structures, and it is observed, for the first time, that Li ions move toward lower reaches within grains and pass through specific regions of GBs. The Li-ion site potential energy analysis provides atomic-level details of the differences between high-flux and low-flux regions. It is confirmed from the analyses that the GB resistance comes from deep Li-ion traps and high-energy Li-ion migration paths made of rings of PO4 and ZrO6 polyhedra that do not exist in the crystalline structure.
DOI： 10.1016/j.actamat.2021.117596
Other Link： https://www.sciencedirect.com/science/article/pii/S1359645421009745?via%3Dihub
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Simulation Analysis of Effect of Vacancies on Ferroic Domain Growth of BaTiO3 Reviewed International journal
Takahiro Tsuzuki, Shuji Ogata, Ryo Kobayashi, Masayuki Uranagase, Seiya Shimoi, Saki Tsujimoto
international journal of circuits, systems and signal processing 15 1828 - 1832 2021.12
Language：English Publishing type：Research paper (international conference proceedings)
DOI： 10.46300/9106.2021.15.197
Other Link： https://www.naun.org/main/NAUN/circuitssystemssignal/2021/e022005-197(2021).php
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Molecular Dynamics Simulation of Li-Ion Conduction at Grain Boundaries in NASICON-Type LiZr2(PO4)3 Solid Electrolytes Reviewed International journal
Koki Nakano, Naoto Tanibata, Hayami Takeda, Ryo Kobayashi, Masanobu Nakayama, Naoki Watanabe
The Journal of Physical Chemistry C 125 ( 43 ) 23604 - 23612 2021.10
Language：English Publishing type：Research paper (scientific journal) Publisher：ACS Publications
Other Link： https://pubs.acs.org/doi/full/10.1021/acs.jpcc.1c07314
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Exploring the diffusion mechanism of Li ions in different modulated arrangements of La(1-X)/3LixNbO3 with fitted force fields obtained via a metaheuristic algorithm Reviewed International journal
Zijian Yang, Robyn E. Ward, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Ryo Kobayashi
Solid State Ionics 366-367 115662 2021.08
Language：English Publishing type：Research paper (scientific journal) Publisher：Elsevier
DOI： j.ssi.2021.115662
Other Link： https://doi.org/10.1016/j.ssi.2021.115662
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nap: A molecular dynamics package with parameter-optimization programs for classical and machine-learning potentials Reviewed International journal
Ryo Kobayashi
Journal of Open Source Software 6 2768 2021.01
Authorship：Lead author Language：English Publishing type：Research paper (scientific journal)
DOI： 10.21105/joss.02768
Other Link： https://joss.theoj.org/papers/10.21105/joss.02768
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High-throughput production of force-fields for solid-state electrolyte materials Reviewed International journal
Ryo Kobayashi, Yasuhiro Miyaji, Koki Nakano, Masanobu Nakayama
APL Materials 8 ( 8 ) 081111 2020.08
Authorship：Lead author Language：English Publishing type：Research paper (scientific journal) Publisher：AIP Publishing
An automatic and high-throughput method to produce interatomic force-fields for solid-state electrolyte materials is proposed. The proposed method employs the cuckoo search algorithm with an automatic update of search space to optimize parameters in empirical potentials to reproduce radial and angular distribution functions and equilibrium volume obtained from the ab initio molecular dynamics simulation. The force-fields for LiZr2(PO4)3 and LaF3 systems parameterized using the present method well reproduce key physical properties required to study ion conductivity of solid-state electrolyte materials. The current approach takes only one or two days to produce a force-field including the ab initio calculation to create reference data, which will greatly enhance the speed of exploration and screening of candidate materials.
DOI： 10.1063/5.0015373
Other Link： https://aip.scitation.org/doi/10.1063/5.0015373
Books and Other Publications
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R & D Trends on Batteries Materials and Devices using AI / MI / Computational Science
（ Role： Contributor）
2021.06
Total pages：246 Responsible for pages：63-71 Language：jpn Book type：Scholarly book
Misc
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固体電解質のハイスループット原子力場構築--固体電解質材料研究・開発への分子動力学法応用のために-- Invited Reviewed
小林亮，中野高毅，中山将伸
JCS-Japan 56 ( 10月 ) 2021.10
Authorship：Lead author Language：Japanese Publishing type：Article, review, commentary, editorial, etc. (scientific journal) Publisher：日本セラミックス協会
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Mgイオン電池材料の探索－材料計算の進展ー
中山将伸、中野高毅、小林亮
56 362 - 365 2021.04
Language：Japanese Publishing type：Article, review, commentary, editorial, etc. (bulletin of university, research institution) Publisher：日本セラミックス協会
Presentations
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酸化物固体材料のハイスループット力場構築と分子動力学シミュレーション〜深層地震機構解明へ向けて〜 Invited
小林亮
日本地球惑星科学連合2022年大会 日本地球惑星科学連合
Event date： 2022.05
Language：Japanese Presentation type：Oral presentation (invited, special)
Venue：幕張メッセ
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MD study on atomistic origin of grain boundary resistivity in solid electrolytes Invited International conference
Ryo KOBAYASHI
Interface IONICS International online symposium 2022 Interface IONICS project
Event date： 2022.03
Language：English Presentation type：Oral presentation (invited, special)
Venue：オンライン
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Li-ion diffusion in Li3PS4 glass-ceramic using molecular dynamics simulation
伊藤龍一郎，小林亮
第32回日本MRS 年次大会 2022.12 日本MRS
Event date： 2022.12
Language：Japanese Presentation type：Poster presentation
Venue：横浜 Country：Japan
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原子分解XRDシミュレーションによるガラス中の結晶相の可視化
井上 裕詞、田村 友幸、小林 亮、片山 怜央
第32回日本MRS 年次大会 2022.12 日本MRS
Event date： 2022.12
Language：Japanese Presentation type：Poster presentation
Venue：横浜 Country：Japan
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アモルファス材料における機械学習に基づいた第一原理XANESの予測
平井 悠喜、田村 友幸、烏山 昌幸、小林 亮
第32回日本MRS 年次大会 2022.12 日本MRS
Event date： 2022.12
Language：Japanese Presentation type：Poster presentation
Venue：横浜 Country：Japan
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Machine-Learning Based Prediction of First-Principles XANES Spectra for Amorphous Materials International conference
Haruki Hirai, Tomoyuki Tamura, Masayuki, Karasuyama and Ryo Kobayashi
2022 MRS Fall meeting & Exhibit 2022.11 Materials Research Society
Event date： 2022.11 - 2022.12
Language：English Presentation type：Poster presentation
Venue：Boston, Massachusetts Country：United States
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Visualization of Crystalline Phase in Glass by Atom-Decomposed XRD Simulation International conference
Yuji Inoue, Tomoyuki Tamura, Ryo Kobayashi, Ayaka Kidani and Reo Katayama
2022 MRS Fall meeting & Exhibit 2022.11 Materials Research Society
Event date： 2022.11 - 2022.12
Language：English Presentation type：Poster presentation
Venue：Boston, Massachusetts Country：United States
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強誘電体 BaTiO3における90°ドメイン壁の構造と移動に関する分子動力学シミュレーション解析 International coauthorship
吾妻真光，尾形修司，小林亮，浦長瀬正幸，都築貴寛，下井聖也，Frank Wendler，Dilshod Durdiev
第８３回応用物理学会秋季学術講演会 2022.09 応用物理学会
Event date： 2022.09
Language：Japanese Presentation type：Oral presentation (general)
Venue：東北大学川内北キャンパス Country：Japan
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アモルファス材料における機械学習に基づいた第一原理XANESの予測
平井悠喜，田村友幸，烏山昌幸，小林亮
日本セラミックス協会2022年秋季シンポジウム 2022.09 日本セラミックス協会
Event date： 2022.09
Language：Japanese Presentation type：Oral presentation (general)
Venue：徳島大学
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原⼦分解 XRD シミュレーションによるガラス中の結晶相の可視化
井上裕詞、⽥村友幸、⼩林 亮、⽚⼭怜央
日本物理学会2022年秋季大会 2022.09 日本物理学会
Event date： 2022.09
Language：Japanese Presentation type：Oral presentation (general)
Venue：東京工業大学
Awards
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Award for Encouragement of Research in Materials Science
2011.01
Ryo Kobayashi
Award type：Award from Japanese society, conference, symposium, etc. Country：Japan
Scientific Research Funds Acquisition Results
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非一様な固体電解質内の局所イオン伝導度解析
2022.04 - 2024.04
科学研究費補助金 新学術領域研究
小林亮
Authorship：Principal investigator
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反応力場開発と電極・固体電解質界面の分子動力学シミュレーション
2021.04 - 2024.03
科学研究費補助金 基盤研究(C)
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2020.04 - 2022.03
科学研究費補助金 新学術領域研究
小林亮
固体電解質材料の第一原理分子動力学 (MD) シミュレーションを良く再現する精度と汎用性の高い古典力場を自動的に構築する手法を確立する .開発手法を用いて固体電解質材料の力場を構築し，力場を用いた焼結の大規模MDシミュレーションにより，ナノ粒子間界面の原子構造と，温 度・圧力などの焼結プロセスとの関連を明らかにする.焼結後の多結晶体におけるイオン伝導特性をミクロの視点から解析することで，界面に おけるイオン伝導抵抗の機構を解明する.種々の異なる組成・結晶構造・焼結プロセスにおけるイオン伝導特性との関連性を調べ，組成・プロ セスとイオン伝導特性をつなぐ物理モデル・機械学習モデルの構築を目的とする.
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転位キンク・ダイナミクスのマルチスケール解析 研究課題
2012.04 - 2015.03
科学研究費補助金 若手研究(B)
小林亮
Teaching Experience
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Exercises in Physics II
2010.04 Institution：Nagoya Institute of Technology
Level：Undergraduate (liberal arts) Country：Japan
Social Activities
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MI2Iマテリアルズ・インフォマティクス・ハンズオン講習会＠名古屋
Role(s)： Lecturer
物質・材料研究機構 名工大 2019.12
Audience： Researchesrs, Company
Type：Seminar, workshop
電池材料のための原子間力場を構築するプログラムfitpotおよびそれを用いて分子動力学シミュレーションを行うプログラムpmdを，企業内研究者に向けて紹介する．
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ナノの世界のコンピュータ・シミュレーション
Role(s)： Lecturer
名工大 名工大 2019.08
Audience： High school students
Type：Seminar, workshop
高校生に向けて「ナノの世界のコンピュータ・シミュレーション」というタイトルの実習・講義を行った．
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MI2Iマテリアルズ・インフォマティクス・ハンズオン講習会＠名古屋
Role(s)： Lecturer
物質・材料研究機構 名工大 2019.08
Audience： Researchesrs, Company
Type：Seminar, workshop
電池材料のための原子間力場を構築するプログラムfitpotおよびそれを用いて分子動力学シミュレーションを行うプログラムpmdを，企業内研究者に向けて紹介する．
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ナノの世界のコンピュータ・シミュレーション
Role(s)： Lecturer
名工大 名工大 2018.08
Audience： High school students
Type：Seminar, workshop
高校生に向けて「ナノの世界のコンピュータ・シミュレーション」というタイトルの実習・講義を行った．