Materials Research Meeting 2025 (MRM2025)
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Poster 203

Wed. Dec 10, 2025 6:00 PM - 8:00 PM JST
Wed. Dec 10, 2025 9:00 AM - 11:00 AM UTC

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[A2-P203-06]Thermal Conductivity of Amorphous Metal Oxide thin films from Vibron Transport Viewpoint

*Makoto KASHIWAGI1,2, Naoki NODA3, Riku SHIMAURA3, Yuichiro YAMASHITA4,3, Takashi YAGI4,3, Yuki OGUCHI3, Naoyuki TAKETOSHI4,3, Yuzo SHIGESATO3
(1. Waseda University (Japan), 2. PRESTO (Japan), 3. Aoyama Gakuin University (Japan), 4. National Institute of Advanced Industrial Science and Technology (Japan))

Poster SessionA. Cross-disciplinary Research in Fundamental Materials Science : [A-2] Vibronics
[A2-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)

[A2-P203-08]Abnormal vibration modes of alkaline metals in 2D Zintl compounds

*Thang Cong Tran1, Wataru Sekimoto1, Susumu Fujii2,3, Masato Yoshiya1,3
(1. Graduate School of Eng., Osaka Univ. (Japan), 2. Graduate School of Eng., Kyushu Univ. (Japan), 3. Nanostructures Research Lab., Japan Fine Ceramics Center (Japan))

Poster SessionA. Cross-disciplinary Research in Fundamental Materials Science : [A-2] Vibronics
[A2-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)

[A2-P203-09]Modulation of Heat Flow via Electrochemical Doping in Conducting Polymer PBTTT

Shun-ichiro Ito1, Kan Ueji2, *Shigeki Saito3, Takuma Shiga2, Takashi Yagi2, Taishi Takenobu1, Kazuhiro Yanagi3
(1. Nagoya Univ. (Japan), 2. National Inst. of Advanced Indus. Sci. and Tech. (Japan), 3. Tokyo Metropolitan Univ. (Japan))

Poster SessionA. Cross-disciplinary Research in Fundamental Materials Science : [A-2] Vibronics
[A2-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)

[A3-P203-01]Intrinsic Magnetism in XF (X = Ca, Sr, Ba) Electrenes

*Dmitry Novoselov1,2
(1. Institute of Metal Physics of Ural Branch of Russian Academy of Sciences (Russia), 2. Skolkovo Institute of Science and Technology (Russia))

Poster SessionA. Cross-disciplinary Research in Fundamental Materials Science : [A-3] Materials Science of Electride and Floating Electron System
[A3-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-P203-02]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))

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-P203-03]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))

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

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

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

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

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-P203-06]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))

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-P203-07]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))

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-P203-08]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))

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-P203-09]Polycrystal Structure Reconstruction by Diffusion Model

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

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-P203-10]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))

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-P203-11]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))

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-P203-13]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))

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-P203-18]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))

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-P203-19]"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))

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-P203-20]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))

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-P203-22]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))

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-P203-23]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))

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-P203-25]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))

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-P203-26]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))

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-P203-27]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))

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-P203-28]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))

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)

[C3-P203-02]Lattice strain analysis of LPSO-type Mg alloys subjected to tensile loading

*Daichi Tanaka1, Tsuyoshi Mayama1, Shuntaro Takayama1, Michiaki Yamasaki1, Yoshihito Kawamura1, Satoshi Morooka2, Wu Gong2, Stefanus Harjo2, Koji Hagihara3, Toko Tokunaga3
(1. Kumamoto Univ. (Japan), 2. JAEA (Japan), 3. Nagoya Inst. Tech. (Japan))

Poster SessionC. Next Generation Advanced Materials Through Nanostructure Control Technology : [C-3] Kink-strengthened materials
[C3-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)

[C3-P203-03]Numerical analysis of nonlinear elastic fields of defects in crystals

*Ryo Kobayashi1, Shunsuke Kobayshi1, Ryuichi Tarumi1
(1. Univ. Osaka (Japan))

Poster SessionC. Next Generation Advanced Materials Through Nanostructure Control Technology : [C-3] Kink-strengthened materials
[C3-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)

[C3-P203-04]Continuous strain-accommodation through martensitic transformation and subsequent kink deformation observed in rolled Cu-Ge alloys

*Ryutaro Higuchi1, Soya Nishimoto1,2, Michiaki Yamasaki1,2
(1. Kumamoto Univ. (Japan), 2. Magnesium Research Center, Kumamoto Univ. (Japan))

Poster SessionC. Next Generation Advanced Materials Through Nanostructure Control Technology : [C-3] Kink-strengthened materials
[C3-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)

[D3-P203-01]Ca-Mg reduction of titanium dioxide powder for Ti3AlC2 MAX phase

*Jaewon Lim1, Hakyoung Kim2, Suyeon Oh2, Taeyeong Oh1, Kyeongmin Kang1
(1. Jeonbuk National Univ. (Korea), 2. LOTi Co.Ltd (Korea))

Poster SessionD. New Trends in Battery Science and Application : [D-3] Solid-State Materials and Electrochemical Devices for Next-Generation Energy Technologies
[D3-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)

[D3-P203-03]Computational Screening of Single Atom Catalysts on Mo2B2O2 as Cathode Materials of High-Performance Lithium-Sulfur Batteries

*Wongsathorn Kaewraung1, Sirisak Singsen2, Lappawat Ngamwongwan2, Anchalee Junkaew3, Suwit Suthirakun2
(1. Hokkaido Univ. (Japan), 2. Suranaree Univ. of Tech. (Thailand), 3. National Nanotechnology Center (Thailand))

Poster SessionD. New Trends in Battery Science and Application : [D-3] Solid-State Materials and Electrochemical Devices for Next-Generation Energy Technologies
[D3-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)

[D3-P203-04]Particle-Size Control of Li3InCl6 for Improved Ionic Conductivity

*Yi-Tong Chen1,2, Ren-Jei Chung2, Mu-Huai Fang1
(1. Research Center for Applied Sciences, Academia Sinica (Taiwan), 2. Department of Chemical Engineering and Biotechnology, National Taipei University of Technology (Taiwan))

Poster SessionD. New Trends in Battery Science and Application : [D-3] Solid-State Materials and Electrochemical Devices for Next-Generation Energy Technologies
[D3-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)

[D3-P203-05]Highly Conductive Na5YSi4O12 Ceramic Electrolyte by Controlling Na Deficiency in the Precursor

*Ryoji Inada1, Yoshiki Yasuda1, Genta Tateno1, Jun-ichi Chano1, Tomohiro Tojo1
(1. Toyohashi University of Technology (Japan))

Poster SessionD. New Trends in Battery Science and Application : [D-3] Solid-State Materials and Electrochemical Devices for Next-Generation Energy Technologies
[D3-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)
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