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Publications

Apr 30, 202411 min read

Journal papers

  1. Y. Yokoyama, S. Noguchi, K. Ishikawa, N. Tanibata, H. Takeda, M. Nakayama, R. Kobayashi, and M. Karasuyama, “Prediction of Li-ion conductivity in Ca and Si co-doped LiZr2(PO4)3 using a denoising autoencoder for experimental data,” APL Mater. 12(11), 111120 (2024). DOI: 10.1063/5.0231411
  2. D. Durdiev, F. Wendler, M. Zaiser, H. Azuma, T. Tsuzuki, S. Ogata, T. Ogawa, R. Kobayashi, M. Uranagase, “Parameterization of a phase field model for ferroelectrics from molecular dynamics data”, Acta Materialia, 283, (2025). DOI: 10.1016/j.actamat.2024.120513
  3. N. Tanibata, S. Aizu, M. Koga, H. Takeda, R. Kobayashi, and M. Nakayama, “Guidelines for designing high-deformability materials for all-solid-state lithium-ion batteries”, Journal of Materials Chemistry A, 12, 15601-15607 (2024). DOI: 10.1039/D4TA02328E
  4. Ryo Kobayashi, Seiji Takemoto, Ryuichiro Ito, “Influence of nano-crystallization on Li-ion conductivity in glass Li3PS4: a molecular dynamics study”, Journal of Solid State Electrochemistry, (2024). DOI: 10.1007/s10008-024-05892-9
  5. D. Durdiev, M. Zaiser, F. Wendler, T. Tsuzuki, H. Azuma, S. Ogata, R. Kobayashi, M. Uranagase, Determining thermal activation parameters for ferroelectric domain nucleation in BaTiO3 from molecular dynamics simulations. Appl. Phys. Lett. 124, 132901 (2024). DOI: 10.1063/5.0187476
  6. Genki Deguchi, Ryo Kobayashi, Hikaru Azuma, Shuji Ogata, Masayuki Uranagase, Samuele Spreafico, “Asymmetric Domain Nucleation from Dislocation Core in Barium Titanate: Molecular Dynamics Simulation using Machine-Learning Potential through Active Learning”, Phys. Status Solidi RRL, (2023). DOI:10.1002/pssr.202300292
  7. Hikaru Azuma, Seiya Shimoi, Takahiro Tsuzuki, Ryo Kobayashi, Masayuki Uranagase, Genki Deguchi, Frank Wendler, Dilshod Durdiev, Shuji Ogata, “Tuning Ferroelectric Properties of Barium Titanate by Lateral Strain: A Molecular Dynamics Simulation Study”, Phys. Status Solidi RRL, (2023). DOI:10.1002/pssr.202300290
  8. Koki Matsunoshita, Yudai Yamaguchi, Masato Hamaie, Motoki Horibe, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Masayuki Karasuyama and Ryo Kobayashi, “Optimization of Force-field Potential parameters using conditional variational autoencoder”, Science and Technology of Advanced Materials: Methods, 0, 2253713 (2023). DOI:10.1080/27660400.2023.2253713
  9. Hikaru Azuma, Shuji Ogata, Ryo Kobayashi, Masayuki Urangase, Takahiro Tsuzuki, Dilshod Durdiev, Frank Wendler, “Microscopic structure and migration of 90° ferroelectric domain wall in BaTiO3 determined via molecular dynamics simulations”, Journal of Applied Physics, 133, 104101 (2023). DOI: 10.1063/5.0138489
  10. 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, “Lithium ion transport environment by molecular vibrations in ion-conducting glasses”, Energy and Environmental Materials, in-press, (2023). https://onlinelibrary.wiley.com/doi/10.1002/eem2.12612
  11. Shin Aizu, Shuta Takimoto, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Ryo Kobayashi, “Screening chloride Li-ion conductors using high-throughput force-field molecular dynamics”, Journal of the American Ceramic Society, 106, 3035-3044 (2023). DOI: 10.1111/jace.18991
  12. M. Nakayama, K. Nakano, M. Harada, N. Tanibata, H. Takeda, Y. Noda, R. Kobayashi, M. Karasuyama, I. Takeuchi, and M. Kotobuki, “Na superionic conductor-type LiZr2(PO4)3 as a promising solid electrolyte for use in all-solid-state Li metal batteries”, Chemical Communications, 58, 9328-9340 (2022). link
  13. Takahiro Tsuzuki, Shuji Ogata, Ryo Kobayashi, Masayuki Uranagase, Seiya Shimoi, Dilshod Durdiev, Frank Wendler, “Vacancy-assisted ferroelectric domain growth in BaTiO3 under an applied electric field: A molecular dynamics study”, Journal of Applied Physics, 131, 194101-1 (2022)
  14. H. Hirai, T. Iizawa, T. Tamura, M. Karasuyama, R. Kobayashi, and T. Hirose, “Machine-learning-based prediction of first-principles XANES spectra for amorphous materials,” Phys. Rev. Materials 6(11), 115601 (2022). link
  15. R. KOBAYASHI, K. Nakano, M. Nakayama, “Non-equilibrium molecular dynamics study on atomistic origin of grain boundary resistivity in NASICON-type Li-ion conductor”, Acta Materialia, 226, 117596 (2022). link
  16. K. Nakano, N. Tanibata, H. Takeda, R. KOBAYASHI, M. Nakayama, and N. Watanabe, “Molecular Dynamics Simulation of Li-Ion Conduction at Grain Boundaries in NASICON-type LiZr2(PO4)3 Solid Electrolytes”, Journal of Physical Chemistry C, 125, 23604 (2021). link
  17. Z. Yang, R. E. Ward, N. Tanibata, H. Takeda, M. Nakayama, R. KOBAYASHI, “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”, Solid State Ionics 366-367, 115662 (2021). link
  18. R. KOBAYASHI, “nap: A molecular dynamics package with parameter-optimization programs for classical and machine-learning potentials”, J. Open Source Software, 6(57), 2768 (2021), link.
  19. R. KOBAYASHI, Y. Miyaji, K. Nakano, M. Nakayama, “High-throughput production of force-fields for solid-state electrolyte materials”, APL Materials 8, 081111 (2020). Featured article, link.
  20. K. Nakano, Y. Noda, T. Naoto, T. Hayami, M. Nakayama, R. KOBAYASHI, I. Takeuchi, “Exhaustive and informatics-aided search for fast Li-ion conductor with NASICON-type structure using material simulation and Bayesian optimization”, APL Materials, 8, 041112 (2020) link
  21. Y. Noda, K. Nakano, M. Otake, R. KOBAYASHI, M. Kotobuki, L. Lu, and M. Nakayama, “Research Update: Ca doping effect on the Li-ion conductivity in NASICON-type solid electrolyte LiZr 2(PO 4) 3: A first-principles molecular dynamics study” APL Materials, 6, 060702 (2018). link
  22. Ryo KOBAYASHI, Daniele Giofre, Till Junge, Michele Ceriotti, and William A. Curtin, Neural network potential for Al-Mg-Si alloys, Physical Review Materials 1, 053604 (2017). link (The link to a supplemental material is not working on the journal website, please download the pdf here.)
  23. T. Tamura, M. Karasuyama, R. KOBAYASHI, R. Arakawa, Y. Shiihara, and I. Takeuchi, Fast and scalable prediction of local energy at grain boundaries: machine-learning based modeling of first-principles calculations, Modelling Simul. Mater. Sci. Eng. Vol.25, No.7, (2017). link
  24. Ryo KOBAYASHI, Tomoyuki TAMURA, Ichiro Takeuchi, Shuji OGATA, Development of Neural-Network Interatomic Potentials for Structural Materials, Solid State Phenomena, 256 (2017) 69-72, Materials Structure & Micromechanics of Fracture VIII. link
  25. T. Kouno, S. Ogata, T. Shimada, T. Tamura, and R. KOBAYASHI, “Enhanced Si-O bond breaking in silica glass by water dimer: A hybrid quantum-classical simulation study,” J. Phys. Soc. Japan, vol. 85, no. 5, 2016. link
  26. Kouichi Tanaka, Shuji Ogata, Ryo KOBAYASHI, Tomoyuki Tamura, Takahisa Kouno, “A molecular dynamics study on thermal conductivity of thin epoxy polymer sandwiched between alumina fillers in heat-dissipation composite material”, International Journal of Heat and Mass Transfer, vol.89, 714-723 (2015). link
  27. Atsushi M. Ito, Arimichi Takayamaa, Yasuhiro Odaa, Tomoyuki Tamura, Ryo KOBAYASHI, Tatsunori Hattori, Shuji Ogata, Noriyasu Ohno, Shin Kajita, Miyuki Yajima, Yasuyuki Noiri, Yoshihide Yoshimoto, Seiki Saito, Shuichi Takamura, Takahiro Murashima, Mitsutaka Miyamoto, Hiroaki Nakamura, Hybrid simulation research on formation mechanism of tungsten nanostructure induced by helium plasma irradiation, Journal of Nuclear Materials, 463, 109 (2015). link
  28. A.M. Ito, A. Takayama, Y. Oda, T. Tamura, R. KOBAYASHI, T. Hattori, S. Ogata, N. Ohno, S. Kajita, M. Yajima, Molecular dynamics and Monte Carlo hybrid simulation for fuzzy tungsten nanostructure formation, Nuclear Fusion, 55 (2015) link
  29. Ryo KOBAYASHI, Tatsunori HATTORI, Tomoyuki TAMURA, Shuji OGATA, A molecular dynamics study on bubble growth in tungsten under helium irradiation, Journal of Nuclear Materials 463, 1071-1074 (2014). link
  30. Yasuhiro KAJIMA, Shuji OGATA, Ryo KOBAYASHI, Miyabi HIYAMA, Tomoyuki TAMURA, Fluctuating Local Recrystallization of Quasi-Liquid Layer of Sub-Micrometer-Scale Ice: A Molecular Dynamics Study, Journal of the Physical Society of Japan, 83, 083601 (2014).
  31. T. Tamura, R. KOBAYASHI, S. Ogata, and A. M. Ito, First-principles investigation of possible clustering of noble gas atoms implanted in bcc tungsten, Modelling and Simulation in Materials Science and Engineering, 22(1), 015002 (2014)
  32. Kouichi TANAKA, Shuji OGATA, Ryo KOBAYASHI, Tomoyuki TAMURA, Masashi KITSUNEZUKA, Atsushi SHINMA, Enhanced heat transfer through filler-polymer interface by surface-coupling agent in heat-dissipation material: A non-equilibrium molecular dynamics study, Journal of Applied Physics, 114(19), 193512 (2013). link.
  33. Ryo KOBAYASHI, N. Ohba, T. Tamura, and S. Ogata, A Monte Carlo Study of Host-Material Deformation Effect on Li Migration in Graphite, Journal of the Physical Society of Japan, 82, 094603 (2013). doi:10.7566/JPSJ.82.094603
  34. TAMURA Tomoyuki, OHWAKI Tsukuru, ITO Atsushi, OHSAWA Yasuhiko, KOBAYASHI Ryo, OGATA Shuji: Theoretical Mn K-edge XANES for Li2MnO3: DFT+U study, Model Simul Mater Sci Eng, 20(4) (2012), 045006,1-9.
  35. Nobuko Ohba, Shuji Ogata, Tomoyuki Tamura, Ryo KOBAYASHI, Shunsuke Yamakawa, Ryoji Asahi: Enhanced Thermal Diffusion of Li in Graphite by Alternating Vertical Electric Field: A Hybrid Quantum-Classical Simulation Study, Journal of the Physical Society of Japan, 81, 023601 (2012). link
  36. Yasuhiro Kajima, Miyabi Hiyama, Shuji Ogata, Ryo KOBAYASHI, Tomoyuki Tamura: Fast time-reversible algorithms for molecular dynamics of rigid-body systems, Journal of Chemical Physics 136(23), 234105 (2012).
  37. Ryo KOBAYASHI, Takahide Nakamura and Shuji Ogata: A Coupled Molecular Dynamics/Coarse-Grained-Particle Method for Dynamic Simulation of Crack Growth at Finite Temperatures, Materials Transactions 52(8), 1603—1610 (2011). link
  38. Takahide Nakamura, Ryo KOBAYASHI, Shuji Ogata, “Improvement of Coarse-Grained Particle Method for Materials: Finite-Temperature and Inhomogeneity Effects”, Computer Modeling in Engineering and Sciences 73 (4) 357-384, (2011).
  39. 中村 貴英, 河野 貴久, 小林 亮, 尾形 修司: ハイブリッドシミュレーションに適応した可視化ソフトウェアAkiraの開発，Journal of Computer Chemistry Japan 10(2) (2011) 59-68.
  40. Y. Inoue, R. KOBAYASHI, S Ogata, and T Gotoh: Numerical Simulation of Fluid Induced Vibration of Graphenes at Micron Scales, Computer Modeling in Engineering and Sciences 63(2), 137—162 (2010). link.
  41. S. Ogata, Y. Abe, N. Ohba, and R. KOBAYASHI: Stress-induced nano-oxidation of silicon by diamond-tip in moisture environment: A hybrid quantum-classical simulation study, Journal of Applied Physics 108, 064313 (2010). link.
  42. R. KOBAYASHI, T. Nakamura, and S. Ogata: A simple dynamical scale-coupling method for concurrent simulation of hybridized atomistic/coarse-grained-particle system, International Journal for Numerical Methods in Engineering, 82(2), 249—268 (2010). link.
  43. Ryo KOBAYASHI, Yohei INOUE, Takahide NAKAMURA, Shuji OGATA, Toshiyuki GOTOH, “Concurrent hybrid simulations of coarse-grained-particle method with molecular dynamics and/or fluid dynamics”, CD-ROM of proceedings of ICCES ‘09, April 8-11, (2009), Phuket, Thailand.
  44. R. KOBAYASHI, T. Nakamura, and S. Ogata: Development of Hybrid Atomistic/Coarse-Grained Dynamic Simulation Approach, Journal of Computational and Theoretical Nanoscience, 5(8), 1768-1771 (2008). link
  45. Y. Inoue, J. Tanaka, R. KOBAYASHI, S. Ogata, and T. Gotoh: “Multiscale Numerical Simulation of Fluid Solid Interaction”, Materials Transactions, 49, 2550-2558 (2008). link
  46. R. KOBAYASHI，T. Nakamura，and S. Ogata: Development and Implementation of Recursive Coarse-Grained Particle Method for Meso-scale Simulation, Materials Transactions, 49, 2541-2549 (2008). link.
  47. R. KOBAYASHI and T. Nakayama: Atomic and Electronic Structures of Stair-rod Dislocations in Si and GaAs, Japanese Journal of Applied Physics, 47 (2008) 4417-4421.
  48. R. KOBAYASHI and T. Nakayama: Thermal annihilation process of stacking-fault tetrahedron defect in Si-film epitaxy, Thin Solid Films, 508(1) (2006) 29-32.
  49. R. KOBAYASHI and T. Nakayama: First-principles study on crystal and electronic structures of stacking-fault tetrahedra in epitaxialized Si films, Journal of Crystal Growth 278 (2005) 500-504.
  50. T. Nakayama and R. KOBAYASHI: Electronic structures of natural quantum-dot system; Si stacking-fault tetrahedron, phys.stat.sol., (c) 2 (2005) 3125-3128.
  51. R. KOBAYASHI and T. Nakayama: Theoretical study on generation and atomic structures of stacking-fault tetrahedra in Si film growth, Thin Solid Films 464-465C (2004) 90-94.
  52. T. Nakayama, R.KOBAYASHI, K. Sano, M. Murayama: Defect Formation in Heterovalent ZnSe/GaAs Epitaxy: Theoretical Study, phys. stat. sol. (b) 229 (2002) 311-315.

Review articles （総説・解説）

  1. 小林亮，中野高毅，中山将伸「固体電解質材料のハイスループット原子間力場構築—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—」, 日本セラミックス協会誌「セラミックス」第56巻10月号『特集・計算材料設計最前線2021』, p.669 (2021), link
  2. 中山将伸，中野高毅，小林亮，「Mgイオン電池材料の探索─材料計算の進展─」, 日本セラミックス協会誌「セラミックス」第56巻5月号『特集・マグネシウム二次電池の材料開発の最前線』, p.362, (2021), link
  3. 小林亮，尾形修司，「ハイブリッド・シミュレーションへ向けての粗視化粒子法の拡張」，分子シミュレーション研究会会誌 “アンサンブル”，Vol.9 No.3, July 2007, pp. 22.

Books or book chapters （著書）

  1. Ryo KOBAYASHI, “Ion Dynamics at Interfaces in Solid Electrolytes Using Molecular Dynamics” in “Interface Ionics — For All-Solid-State Batteries and Solid State Ionics Devices”, Editors: Yasutoshi Iriyama, Koji Amezawa, Yoshitaka Tateyama, Naoaki Yabuuchi, DOI: 10.1007/978-981-97-6039-8, p.401-411, (2024).
  2. 小林亮, （分担）「第７章　固体電解質材料のハイスループット原子間ポテンシャル構築」, 森分博紀 監修『AI・MI・計算科学を活用した蓄電池材料研究開発動向』シーエムシー・リサーチ，2021年6月28日発行 link

International conference proceedings （国際会議論文）

  1. Takahiro Tsuzuki, Shuji Ogata, Ryo Kobayashi, Masayuki Uranagase, Seiya Shimoi, Saki Tsujimoto, “Simulation Analysis of Effect of Vacancies on Ferroic Domain Growth of BaTiO3”, International Journal of Circuits, Systems and Signal Processing, vol.15, pp.182801832, (2021)
  2. Ryo KOBAYASHI, Takahide Nakamura and Shuji Ogata: Concurrent Hybrid Simulation of Fracture Dynamics of Suspended Graphene at Finite Temperatures, Transactions of the Materials Research Society of Japan, 37(1) (2012).

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