[B1-O202] Oral 202 | Materials Research Meeting 2025 (MRM2025)

Session Details

Oral SessionB. Frontiers in Data-Driven Materials Development : [B-1] Impact of Supercomputer "Fugaku" to Computational and Data-Driven Materials Science

[B1-O202]Oral 202

Wed. Dec 10, 2025 2:00 PM - 5:30 PM JST
Wed. Dec 10, 2025 5:00 AM - 8:30 AM UTC

Session 3(G312+G313)

Chair:Yoshitaka Tateyama(Institute of Science Tokyo), Masato Kobayashi(Hokkaido University)

2:00 PM - 2:40 PM JST(5:00 AM - 5:40 AM UTC)

[B1-O202-01]Meta-Automating Atomistic-Simulation Workflows with Reasoning Language-Model Agents

Yutack Park¹, Yeonwoo Chung¹, Jinmu You¹, Jaesun Kim¹, *Seungwu Han^1,2 (1. Seoul National Univ. (Korea), 2. Korea Inst. Advanced Study (Korea))

2:40 PM - 3:00 PM JST(5:40 AM - 6:00 AM UTC)

[B1-O202-02]Development of a General-Purpose Data Assimilation Platform for Materials Research and Its Implementation on the Supercomputer Fugaku

Aoi Watanabe¹, Ryuhei Sato¹, Ikuya Kinefuchi¹, *Yasushi Shibuta¹ (1. The University of Tokyo (Japan))

3:00 PM - 3:15 PM JST(6:00 AM - 6:15 AM UTC)

[B1-O202-03]The Dynamical Analysis of Carbon-concentration Dependence of Martensitic Phase Transformation for Iron-based Alloy

*Ryuhei Sato¹, Raita Isozaki¹, Yasushi Shibuta¹ (1. UTokyo (Japan))

3:15 PM - 3:30 PM JST(6:15 AM - 6:30 AM UTC)

[B1-O202-04]Accelerated search for C₂-selective alloy catalysts for electrochemical CO₂ reduction reaction (eCO₂RR) using evidence theory and high-throughput DFT

*Minoru Otani¹, Masaya Ibe², Fumiaki Kuroda¹ (1. Tsukuba University (Japan), 2. Toyota Motor Corporation (Japan))

3:30 PM - 3:45 PM JST(6:30 AM - 6:45 AM UTC)

[B1-O202-05]Large-scale and High Throughput Quantum Chemical Calculations Using Fugaku and Their Data Analyses: Application to Catalyst Sciences

*Masato Kobayashi¹ (1. Hokkaido Univ. (Japan))

3:45 PM - 4:00 PM JST(6:45 AM - 7:00 AM UTC)

break

4:00 PM - 4:15 PM JST(7:00 AM - 7:15 AM UTC)

[B1-O202-06]Defect Chemistry and Interactions in Proton-Conducting Perovskite Oxides

*Susumu Fujii¹, Hiroto Watanabe¹, Toru Fujioka¹, Yoshihiro Yamazaki¹ (1. Kyushu Univ. (Japan))

4:15 PM - 4:30 PM JST(7:15 AM - 7:30 AM UTC)

[B1-O202-07]An Integrative Theoretical Approach to the Design of OER Catalysts

*Andrey Lyalin^1,2, Tomohiro Fukushima¹, Hiro Minamimoto³, Kei Murakoshi¹, Tetsuya Taketsugu^1,4 (1. Hokkaido Univ. (Japan), 2. National Institute for Materials Science (Japan), 3. Kobe Univ. (Japan), 4. WPI-ICReDD, Hokkaido Univ. (Japan))

4:30 PM - 4:45 PM JST(7:30 AM - 7:45 AM UTC)

[B1-O202-08]DFT Studies on electronic-ionic correlation and degradation in oxide cathode materials for Li-ion battery

*Huu Duc LUONG¹, Zizhen Zhou¹, Randy Jalem², Yoshitaka Tateyama^1,2 (1. Institute of Science Tokyo (Science Tokyo) (Japan), 2. National Institute for Materials Science (NIMS) (Japan))

4:45 PM - 5:00 PM JST(7:45 AM - 8:00 AM UTC)

[B1-O202-09]Dual Influence of Protonation on Li-ion Transport in Garnet Solid Electrolytes: A First-Principles Study

*Feye-Feng Lu¹, Huu Duc Luong¹, Seonghoon Jang², Randy Jalem², Hong-Kang Tian³, Yoshitaka Tateyama^1,2 (1. Inst. of Science Tokyo (Japan), 2. National Inst. for Materials Science (Japan), 3. National Cheng Kung Univ. (Taiwan))

5:00 PM - 5:15 PM JST(8:00 AM - 8:15 AM UTC)

[B1-O202-10]Large-scale calculations using spin-aware machine learning potential towards microstructure control in iron-based alloys

*Yuxi Liu¹, Yasushi Shibuta¹, Sato Ryuhei¹ (1. The University of Tokyo (Japan))

5:15 PM - 5:30 PM JST(8:15 AM - 8:30 AM UTC)

[B1-O202-11]Deriving solid-liquid interfacial energy for alloys using metadynamics

*Takumu Yamamura¹, Ryuhei Sato¹, Shibuta Yasushi¹ (1. The University of Tokyo (Japan))

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