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

[B1-O302]Oral 302

Thu. Dec 11, 2025 1:00 PM - 5:30 PM JST
Thu. Dec 11, 2025 4:00 AM - 8:30 AM UTC
Session 3(G312+G313)
Chair:Momoji Kubo(Tohoku University), Tomofumi Tada(Kyushu University), Yayoi Terada(Institute for Materials Research, Tohoku University)
1:00 PM - 1:40 PM JST(4:00 AM - 4:40 AM UTC)

[B1-O302-01]Constructing the continuum-physics core of a digital twin for tribological contacts under boundary and mixed lubrication conditions

*Michael Moseler Moseler1 (1. Fraunhofer Institute for Mechanics of Materials IWM (Germany))
1:40 PM - 2:00 PM JST(4:40 AM - 5:00 AM UTC)

[B1-O302-02]Stable configuration search and polarization dynamics of wurtzite AlN with point defects with Bayesian optimization, Evolutional algorithm, and neural network potential MD

*Tomofumi Tada1,2, Suraj Singhaneka1, Souichi Hashiguchi1, Ayaka Iino2 (1. Kyushu Univ. (Japan), 2. Sci. Tokyo (Japan))
2:00 PM - 2:15 PM JST(5:00 AM - 5:15 AM UTC)

[B1-O302-03]Nuclear Quantum Effects on Phase Transitions and Proton Diffusion in Perovskite Oxides via Machine-Learning-augmented Molecular Dynamics

*Kansei Kanayama1,2, Syunya Yamada2, Kazuaki Toyoura2 (1. Institute of Science Tokyo (Japan), 2. Kyoto University (Japan))
2:15 PM - 2:30 PM JST(5:15 AM - 5:30 AM UTC)

[B1-O302-04]Data-Driven Enhancement of Crystal Structure Prediction via Machine Learning Interatomic Potentials

*Suraj Singhaneka1, Tomofumi Tada1,2,3 (1. Kyushu Univ. (Japan), 2. Kyushu U. Platform of Inter-/Transdisciplinary Energy Research, Kyushu Univ. (Japan), 3. MDX Research Center for Element Strategy, Institute of Sci. Tokyo (Japan))
2:30 PM - 2:50 PM JST(5:30 AM - 5:50 AM UTC)

break

2:50 PM - 3:05 PM JST(5:50 AM - 6:05 AM UTC)

[B1-O302-05]Simulation of atomic arrangements in oxide and oxynitride glasses via molecular dynamics calculations using Fugaku

Liu Xun1,2, Tada Tomofumi2,3, Segawa Hiroyo1, *Naoki Ohashi1,2,3 (1. Natl. Inst. Mater. Sci. (Japan), 2. Kyushu Univ. (Japan), 3. Inst. Sci. Tokyo (Japan))
3:05 PM - 3:20 PM JST(6:05 AM - 6:20 AM UTC)

[B1-O302-06]First-Principles Study of Electron Trapping Mechanism in Sn(IV) Oxides and Sulfides

*Teruya Nagafuji1, Kanta Ogawa1, Akira Takahashi1, Fumiyasu Oba1,2,3 (1. Materials and Structures Laboratory, Institute of Integrated Research, Institute of Science Tokyo (Japan), 2. MDX Research Center for Element Strategy, Institute of Integrated Research, Institute of Science Tokyo (Japan), 3. Kanagawa Institute of Industrial Science and Technology (Japan))
3:20 PM - 3:35 PM JST(6:20 AM - 6:35 AM UTC)

[B1-O302-07]Systematic Analysis of Point Defects in α-(AlxGa1-x)2O3 Alloys Using First-Principles Calculations

*Takanori Ishii1, Akira Takahashi1, Teruya Nagafuji1, Fumiyasu Oba1,2 (1. Materials and Structures Lab., Inst. of Integrated Research, Inst. of Sci. Tokyo (Japan), 2. MDX Research Center for Element Strategy, Inst. of Integrated Research, Inst. of Sci. Tokyo (Japan))
3:35 PM - 3:55 PM JST(6:35 AM - 6:55 AM UTC)

[B1-O302-08]Large-Scale Reactive Molecular Dynamics Simulation on Fracture and Degradation Mechanisms of Nitrided Steel Surface Using Supercomputer “Fugaku”

*Momoji Kubo1, Mizuho Yokoi1, Shogo Fukushima1, Yusuke Ootani1, Nobuki Ozawa1 (1. Tohoku Univ. (Japan))
3:55 PM - 4:15 PM JST(6:55 AM - 7:15 AM UTC)

break

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

[B1-O302-09]Neural Network Molecular Dynamics Simulations on Element-dependent Chemical Reactions during Corrosion Process of CrMnFeCoNi High-Entropy Alloys

*Shogo Fukushima1, Kai Nakajima1, Yusuke Ootani1, Nobuki Ozawa2, Momoji Kubo1,2 (1. Institute for Materials Research, Tohoku Univ. (Japan), 2. New Industry Creation Hatchery Center, Tohoku Univ. (Japan))
4:30 PM - 4:45 PM JST(7:30 AM - 7:45 AM UTC)

[B1-O302-10]Construction of theoretical model for predicting lifetime in Graphene under cyclic loading

*Shuhei Shinzato1, Shigenobu Ogata1 (1. Univ. of Osaka (Japan))
4:45 PM - 5:00 PM JST(7:45 AM - 8:00 AM UTC)

[B1-O302-11]Hydrogen Trapping Simulations on Random GB in BCC-Iron usingChemical Potential Control with Neural Network Interatomic Potential

*Kazuki Matsubara1, Kaneharu Okuda1, Yasunobu Nagataki1 (1. JFE Steel Corp. (Japan))
5:00 PM - 5:15 PM JST(8:00 AM - 8:15 AM UTC)

[B1-O302-12]Atomistic Insights into Dislocation Loop–Mediated Mechanical Behavior in Metals

*Shihao Zhang1, Shigenobu Ogata1 (1. Osaka Univ. (Japan))
5:15 PM - 5:20 PM JST(8:15 AM - 8:20 AM UTC)

Closing Remark

5:20 PM - 5:30 PM JST(8:20 AM - 8:30 AM UTC)

Time adjustment

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