Materials Research Meeting 2025 (MRM2025)
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Poster SessionB. Frontiers in Data-Driven Materials Development : [B-1] Impact of Supercomputer "Fugaku" to Computational and Data-Driven Materials Science

[B1-P203]Poster 203

Wed. Dec 10, 2025 6:00 PM - 8:00 PM JST
Wed. Dec 10, 2025 9:00 AM - 11:00 AM UTC
Poster(G1+G2)

[B1-P203-01]Systematic Prediction of Nitride Nanocluster Formation in Fe-Based Alloys Using First-Principles Derived Interactions and Monte Carlo Simulations

*Masanori Enoki1 (1. Shimane Univ. (Japan))

[B1-P203-02]Hydrogen segregation in ε-, η-, and θ-carbides in bcc-iron

*Heting Liao1, Masato Wakeda1, Akinobu Shibata1, Takahito Ohmura1,2 (1. NIMS (Japan), 2. Kyushu Univ. (Japan))

[B1-P203-03]Formation of Three-Dimensional Dislocation Networks in α-Iron Twist Grain Boundaries: Insights from First-Principles Neural Network Interatomic Potentials

*Fan-Shun Meng1, Kazuki Matsubara2, Shigenobu Ogata1 (1. The Univ. of Osaka (Japan), 2. JFE Steel (Japan))

[B1-P203-04]Realizing the FAIR Knowledge Principles in Materials Science

*Hiori Kino1, Takahiro Nagata2 (1. ISM (Japan), 2. NIMS (Japan))

[B1-P203-05]First-Principles Study of Temperature-Dependent Transport Properties

*Hikari Shinya1,2 (1. AIST (Japan), 2. Univ. of Osaka (Japan))

[B1-P203-06]First-principles calculations of magnetocrystalline anisotropy in RE2Fe14B

*Haruki Okumura1, Tetsuya Fukushima1, Taro Fukuzawa1, Takashi Miyake1, Hisazumi Akai2, Masako Ogura2,3 (1. Materials DX Research Center, AIST (Japan), 2. The Univ. of Osaka (Japan), 3. LMU Munich (Germany))

[B1-P203-07]Exhaustive calculations of magnetic moment in transition metal alloys at finite temperatures

*Reo Kita1, Taro Fukazawa1, Takashi Miyake1, Tetsuya Fukushima1 (1. National Institute of Advanced Science and Technology (Japan))

[B1-P203-08]Systematic Calculations of Self-Consistent Harmonic Approximation using Polynomial Machine Learning Potentials in Elemental Metals

*Takuya Naruse1,2, Atsuto Seko1, Atsushi Togo3 (1. Kyoto Univ. (Japan), 2. Kyushu Univ. (Japan), 3. NIMS (Japan))

[B1-P203-09]Polycrystal Structure Reconstruction by Diffusion Model

*Tomokazu Ishihara1, Ryuhei Sato1, Yasushi Shibuta1 (1. The University of Tokyo (Japan))

[B1-P203-10]DC-MP2-PBC: Quantum chemistry method for hyper-ordered structures

*Gen Ogawa1, Masatsugu Nishida1, Tomoko Akama2, Testuya Taketsugu2,3, Masato Kobayashi2,3 (1. Grad. Sch. Chem. Sci. Eng., Hokkaido Univ (Japan), 2. WPI-ICReDD, Hokkaido Univ (Japan), 3. Fac. Sci. Hokkaido Univ. (Japan))

[B1-P203-11]Dissimilar Transport Mechanisms of Li+, Na+, K+ Ions in Fe-Based Prussian Blue Cathode Revealed by First-Principles Calculations

*Dan Ito1,2, Seong-Hoon Jang3, Hideo Ando4, Toshiyuki Momma1, Yoshitaka Tateyama2,1 (1. Waseda Univ., (Japan), 2. Sci. Tokyo (Japan), 3. Tohoku Univ. (Japan), 4. Yamagata Univ. (Japan))

[B1-P203-12]Numerical analysis of coalescence-driven oxygen bubble detachment on alkaline water electrolysis electrodes

*Yusuke Suzuki1, Kohei Nakano1, Tomoya Hiromi1, Kohei Sato1, Ikuya Kinefuchi1 (1. Univ. of Tokyo (Japan))

[B1-P203-13]Unveiling the Activation Mechanism of NiFe Electrocatalysts for OER: Matrix Factorization of In-situ Raman and Quantum Chemical Approaches

*Takeru Kojima1, Keisuke Tashiro2, Kenko Tsuchimoto1, Tomohiro Fukushima2, Kei Murakoshi2, Tetsuya Taketsugu2,3, Masato Kobayashi2,3 (1. Grad. Sch. Chem. Sci. Eng., Hokkaido Univ. (Japan), 2. Fac. Sci., Hokkaido Univ. (Japan), 3. WPI-ICReDD, Hokkaido Univ. (Japan))

[B1-P203-14]Analysis of Ion Dynamics and Structure of Superionic Conductive Glass AgI-As2Se3 by Machine Learning Interatomic Potential

*Taisei Arakawa1, Shusuke Kasamatsu1, Takeshi Usuki1 (1. Yamagata Univ. (Japan))

[B1-P203-15]An implementation of the density functional theory combined with the classical solution theory

*Satoshi Hagiwara Hagiwara1, Minoru Otani1 (1. CCS, Univ. Tsukuba (Japan))

[B1-P203-16]Molecular Dynamics Study on Correlation Between Self-diffusivity and Viscosity in Battery Concentrated Electrolytes

*Riku Kitano1, Ryoma Sasaki1, Yoshitaka Tateyama1 (1. Science Tokyo (Japan))

[B1-P203-17]Topological Data Analysis of Ion Conduction Processes in Solid Electrolytes

*Kazuto Akagi1, Xichan Gao1 (1. Tohoku Univ. (Japan))

[B1-P203-18]Elucidating the Structural and Diffusional Relationship in a Li Sulfur Battery Electrolyte via Molecular Dynamics Simulation

*Yuki Ito1, Yusuke Yasuda1, Yukako Konishi2, Kaoru Dokko2, Kazushi Fujimoto1 (1. Kansai Univ. (Japan), 2. Yokohama National Univ. (Japan))

[B1-P203-19]"Prediction of Oxygen-Deficient Structures in Transition-Metal Oxides Using Universal Machine Learning Potential and Ab Initio Calculation"

*Yu Takatsuka1, Kunihiko Yamauchi2, Tamio Oguchi2, Tomoki Yamashita1 (1. Nagaoka Univ. of Tech. (Japan), 2. Center for Spintronics Res. Network (Japan))

[B1-P203-20]Band Alignment of ZnO (0001) Polar Surfaces: A First-Principles Study

*Ousuke Yamaguchi1, Tianwei Wang2, Hiroki Ishii1, Akira Takahashi1, Fumiyasu Oba1,2 (1. Institute of Science Tokyo (Japan), 2. Kanagawa Institute of Industrial Science and Technology (Japan))

[B1-P203-21]Exploration of Novel Ferroelectric Materials Based on High-Throughput First-Principles Calculations

*Kazuki Shitara1, Hiroki Moriwake1,2 (1. Japan Fine Ceramics Center (Japan), 2. Institute of Science Tokyo (Japan))

[B1-P203-22]Lipid Raft-like Order as Responsive Soft Materials: Understanding Local Anesthetic Function through Raft-like Ordered Membranes

*Sirin Sittiwanichai1, Kodai Kanemaru2,1, Masanao Kinoshita3, Nobuaki Matsumori4, Norio Yoshida1 (1. Nagoya Univ (Japan), 2. Kyoto Univ (Japan), 3. Gunma Univ (Japan), 4. Kyushu Univ (Japan))

[B1-P203-23]Determinants of Water Solubility in Artificial Polypeptides: All-Atom Molecular Dynamics Simulation and Free Energy Calculation

*Kazuo Yamada1,2, Nobuyuki Matubayasi2 (1. Fukui Inst. for Fundamental Chemistry (Japan), 2. Osaka Univ. (Japan))

[B1-P203-24]A Comprehensive Tetrapeptide Database with Physicochemical Properties Using A Hybrid Approach of The Integral Equation Theory

*Kodai Kanemaru1,2, Norio Yoshida2 (1. Kyoto Univ. (Japan), 2. Nagoya Univ. (Japan))

[B1-P203-25]Yielding of Polymer Nanoparticles under Compression and Deviations from Classical Theory Revealed by All-Atom Molecular Dynamics Simulations

*Ikki Takahashi1, Yoshiki Hieda2, Yusuke Yasuda2, Minoru Kato1, Kazushi Fujimoto2 (1. Ritsumeikan Univ. (Japan), 2. Kansai Univ. (Japan))

[B1-P203-26]The exploration of the moire superlattice composed of transition metal dichalcogenides by multi-objective optimization

*Hayato Tateishi1, Tsuyohiko Fujigaya1,2,3, Koichiro Kato1,3 (1. Department of Applied Chemistry, Kyushu Univ. (Japan), 2. I2CNER, Kyushu Univ. (Japan), 3. Center for Molecular Systems (CMS), Kyushu Univ. (Japan))

[B1-P203-27]Topological data analysis for feature extraction of Mesostructures in CO2 separation membranes

*Kohei Yamane1, Tsuyohiko Fujigaya1,2,3, Koichiro Kato1,2 (1. Kyushu Univ. (Japan), 2. Center of Molecular Systems, Kyushu Univ. (Japan), 3. I2 CNER, Kyushu Univ. (Japan))

[B1-P203-28]Development of a Machine Learning Model to Predict Quantum Mechanical Interaction Energies Between Proteins and Ligands

*Yuta Kawaura1, Ryosuke Kita1, Hiromu Matsumoto1, Chiduru Watanabe2, Masateru Ohta2, Naoki Tanimura3, Koji Okuwaki4, Mitsunori Ikeguchi2,5, Kaori Fukuzawa6, Teruki Honma2, Tsuyohiko Fujigaya1, Koichiro Kato1 (1. Kyushu Univ. (Japan), 2. RIKEN (Japan), 3. Mizuho Research & Technologies, Ltd. (Japan), 4. JSOL Corp. (Japan), 5. Yokohama City Univ. (Japan), 6. Osaka Univ. (Japan))

[B1-P203-29]Theory of Fluxes in Reverse Nonequilibrium Molecular Simulations: An Extreme Value Statistics Approach

*Takashi Uneyama1, Tatsuma Oishi1, Yusuke Koide1, Takato Ishida1, Yuichi Masubuchi1 (1. Nagoya Univ. (Japan))
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