桑原 彰秀(ファインセラミックスセンター)

_images/kuwabara.jpg

(財)ファインセラミックスセンター (JFCC)

ナノ構造研究所 ナノシミュレーショングループ

〒456-8587 名古屋市熱田区六野二丁目4番1号

kuwabaraatjfcc.or.jp

Research Interests

  • セラミックスにおける点欠陥の第一原理計算
  • 固体イオニクス (リチウムイオン2次電池、固体酸化物燃料電池)
  • 格子振動と熱力学

論文

  1. Oxygen-Vacancy Ordering at Surfaces of Lithium Manganese(III,IV) Oxide Spinel Nanoparticles

    R. Huang, Y. H. Ikuhara, T. Mizoguchi, S. D. Findlay, A. Kuwabara, C. A. J. Fisher, H. Moriwake, H. Oki, T. Hirayama, and Y. Ikuhara

    Angew. Chem. Int. Ed. 50, 3053 –3057 (2011)

  2. Cr diffusion in alpha-Al2O 3: Secondary ion mass spectroscopy and first-principles study

    N. Takahashi, T. Mizoguchi, T. Nakagawa, T. Tohei, I. Sakaguchi, A. Kuwabara, N. Shibata, T. Yamamoto, N. Ohashi, Y. Ikuhara,

    Phys. Rev. B 82, 174302 (2010)

  3. First-Principles Calculations of Electronic Structure and Solution Energies of Mn-Doped BaTiO3

    H. Moriwake, C. A. J. Fisher, A. Kuwabara

    Jpn. J. Appl. Phys. 49 09MC01 (2010)

  4. Quantitative Evaluation of Electrochemical Potential Windows of Electrolytes for Electric Double-Layer Capacitors Using Ab Initio Calculations

    H. Maeshima, H. Moriwake, A. Kuwabara, and C. A. J. Fisher

    J. Electrochem. Soc. 157, A696-A701 (2010)

  5. First-Principles Calculations of Rare-Earth Dopants in BaTiO3

    H. Moriwake, C. A. J. Fisher, A. Kuwabara, “

    Jpn. J. Appl. Phys. 48, 09KC03 (2009)

  6. Magnetic Properties of Ni alloys for Superconducting Wire Substrates: a First-Principles Study

    H. Moriwake, T. Kato, A. Kuwabara, C. A. J. Fisher, T. Hirayama

    Jpn. J. Appl. Phys. 48 083003 (2009)

  7. Geometric ferroelectricity in rare-earth compounds RGaO3 and RInO3

    T. Tohei, H. Moriwake, H. Murata, A. Kuwabara, R. Hashimoto, T. Yamamoto, and I. Tanaka

    Phys. Rev. B 79 144125 (2009)

  8. A combined conductivity and DFT study of protons in PbZrO3 and alkaline earth zirconate perovskites

    T. S. Bjørheim, A. Kuwabara, I. Ahmed, R. Haugsrud, S. Stølen, and T. Norby

    Solid State Ionics 181, 130-137 (2010)

  9. Effects of off-stoichiometry of LiC6 on the lithium diffusion mechanism and diffusivity by first principles calculations

    K. Toyoura, Y. Koyama, A. Kuwabara, I. Tanaka

    J. Phys. Chem. C 114, 2375-2379 (2010)

  10. Local condensation around oxygen vacancies in t-LaNbO4 from first principles calculations

    A. Kuwabara, R. Haugsrud, S. Stølen, and T. Norby, “

    Phys. Chem. Chem. Phys. 11, 5550-5553 (2009)

  11. Variable anisotropy of ionic conduction in lithium nitride: Effect of duplex-charge transfer

    I. Kishida, F. Oba, Y. Koyama, A. Kuwabara, and I. Tanaka

    Phys. Rev. B 80, 024116 (2009)

  12. Lattice dynamics and thermodynamical properties of silicon nitride polymorphs

    A. Kuwabara, K. Matsunaga, I. Tanaka

    Phys. Rev. B 78, 064104, (2008)

  13. First-principles approach to chemical diffusion of lithium atoms in a graphite intercalation compound

    K. Toyoura, Y. Koyama, A. Kuwabara, F. Oba and I. Tanaka

    Phys. Rev. B 78, 214303 (2008)

  14. Geometric ferroelectricity in rare-earth compounds RGaO3 and RInO3

    T. Tohei, H. Moriwake, H. Murata, A. Kuwabara, R. Hashimoto, T. Yamamoto, I. Tanaka

    Phys. Rev. B, 79, 144125 (2009)

  15. First Principles Calculation of CO and H2 Adsorption on Strained Pt Surface

    A. Kuwabara, Y. Saito, Y. Koyama, F. Oba, K. Matsunaga and I. Tanaka

    Mater. Trans. 49, 2484-2490 (2008)

  16. First-principles investigation of R2 O3 (ZnO)3 (R = Al, Ga, and In) in homologous series of compounds

    S. Yoshioka, K. Toyoura, F. Oba, A. Kuwabara, K. Matsunaga, and I. Tanaka

    J. Solid State Chem. 181, 137-142 (2008)

  17. Theoretical investigation to thermal equilibrium concentration of point defect through first-principles calculation

    A. Kuwabara

    Sci. Tech. Adv. Mater. 8, 519-523 (2008)

  18. Ordering and segregation of a Cu75 Pt25 (111) surface: A first principles cluster expansion study

    K. Yuge, A. Seko, A. Kuwabara, F. Oba and I. Tanaka

    Phys. Rev. B 76, 045407, (2007)

  19. Structures and energetics of Ga2 O3 polymorphs

    S. Yoshioka, H. Hayashi, A. Kuwabara, F. Oba, K. Matsunaga, and I. Tanaka

    J. Phys.: Condensed Matter 19, 346211 (2007)

  20. First-principles study of defect equilibria in lithium zinc nitride

    K. Toyoura, F. Oba, T. Ninomiya, A. Kuwabara and I. Tanaka

    J. Phys.: Condensed Matter 19, 046201 (2007)

  21. First-principles study of vacancy formation in hydroxyapatite

    K. Mastunaga and A. Kuwabara

    Phys. Rev. B, vol. 75, 014102 (2007)

  22. First-principles study of bulk ordering and surface segregation in Pt-Rh binary alloys

    K .Yuge, A. Seko, A. Kuwabara, F. Oba and I. Tanaka, “

    Phys. Rev. B 74, 174202 (2006)

  23. First-principles calculations of migration energy of lithium ions in halides and chalcogenides

    1. Kishida, Y. Koyama, A. Kuwabara, T. Yamamoto, F. Oba and I. Tanaka

    J. Phys. Chem. B 110, 8258-8262 (2006)

  24. Debye temperature and stiffness of carbon and boron nitride polymorphs from first principles calculations

    T. Tohei, A. Kuwabara, F. Oba, I. Tanaka

    Phys. Rev. B, 73, 064304 (2006).

  25. Prediction of ground-state structures and order-disorder phase transitions in II-III spinel oxides: A combined cluster-expansion method and first-principles study

    A. Seko, K. Yuge, F. Oba, A. Kuwbara and I. Tanaka

    Phys. Rev. B 73, 184117, (2006)

  26. First-principles study of cation disordering in MgAl:sub: 2O4 spinel with cluster expansion and Monte Carlo simulation

    A. Seko, K. Yuge, F. Oba, A. Kuwbara and I. Tanaka

    Phys. Rev. B 73, 094116 (2006)

  27. Cubic and orthorhombic structures off aluminum hydride AlH3 predicted by a first-principles study

    X. Z. Ke, A. Kuwbara, and I. Tanaka, “

    Phys. Rev. B, 71, 184107 (2005)

  28. Pressure-induced phase transition in ZnO and ZnO-MgO pseudobinary system: A first-principles lattice dynamics study

    A. Seko, F. Oba, A. Kuwbara and I. Tanaka, “

    Phys. Rev. B 72, 024107 (2005)

  29. Ab initio lattice dynamics and phase transformations of ZrO2

    A. Kuwbara, T. Tohei, T. Yamamoto and I. Tanaka

    Phys. Rev. B 71, 064301 (2005)

  30. General rule for displacive phase transitions in perovskite compounds revisited by first principles calculations

    T. Tohei, A. Kuwabara, T. Yamamoto, F. Oba and I. Tanaka

    Phys. Rev. Lett., 94, 035502 (2005)

  31. Superplastic flow stress and electronic structure in yttria-stabilized tetragonal zirconia polycrystals doped with GeO2 and TiO2

    A. Kuwabara, M. Nakano, H. Yoshida, Y. Ikuhara, and T. Sakuma

    Acta Mater. 52, 5563-5569 (2004)

  32. Grain boundary energy and tensile ductility in superplastic cation-doped TZP

    1. Kuwabara, S. Yokota, Y. Ikuhara, and T. Sakuma

    Mater. Trans. JIM 45, 2144-2149 (2004)

  33. First principles calculation of defect formation energies in Sr- and Mg-doped LaGaO3

    A. Kuwabara and I. Tanaka

    J. Phys. Chem. B 108, 9168-9172 (2004)

  34. Criterion for high temperature failure and grain boundary chemistry in superplastic TZP

    H. Yoshida, H. Nagayama, A. Kuwabara, T. Sakuma

    Mater. Trans. JIM 45, 2106-2111 (2004)

  35. Effects of dislocations on the oxygen ionic conduction in yttria stabilized Zirconia

    K. Otsuka, K. Matsunaga, A. Nakamura, S. Ji, A. Kuwabara, T. Yamamoto and, Y. Ikuhara

    Mater. Trans. JIM 45, 2042-2047 (2004)

  36. Dislocation-enhanced ionic conductivity of yttria-stabilized zirconia

    K. Otsuka, A. Kuwabara, A. Nakamura, T. Yamamoto, K. Matsunaga and Y. Ikuhara

    Appl. Phys. Lett. 82, 877-879 (2003)

  37. Local bonding states of titanium and germanium-doped tetragonal zirconia polycrystal and their correlation to high temperature ductility

    A. Kuwabara, S. Yokota, Y. Ikuhara, T. Sakuma

    Mater. Trans. JIM 43, 2468-2472 (2002)

  38. Influence of interaction between neighboring oxygen ions on phase stability in cubic zirconia

    A. Kuwabara, J. Katamura, Y. Ikuhara, T. Sakuma

    J. Am. Ceram. Soc. 85, 2557-2561 (2002)

  39. The instability and resulting phase transition of cubic zirconia

    N. Shibata, J. Katamura, A. Kuwabara, Y. Ikuhara, T. Sakuma

    Mater. Sci. Eng. A 312, 90-98 (2001)

  40. Analysis of phase stability in cubic zirconia solid solutions by first principle molecular orbital method

    A. Kuwabara, Y. Ikuhara and T. Sakuma

    J. Soc. Mater. Sci. Jpn. 50, 619-624 (2001)

国際会議プロシーディング

  1. First principles calculations of charge-ordered LiNi2 O4

    A. Kuwabara, H. Moriwake, C. A. J. Fisher, R. Huang, Y. H. Ikuhara, Y. Ikuhara, H. Oki

    AMTC Lett. 2, 200-201 (2010)

  2. First-principles calculations of Li migration in LiCoO2 using the GGA+U approach

    H. Moriwake, A. Kuwabara, C. A. J. Fisher, R. Huang, Y. H. Ikuhara, Y. Ikuhara, H. Oki

    AMTC Lett. 2, 196-197 (2010)

# Electrochemical potential winddows of supercapacitor electrolytes from first-principles calculations

H. Maeshima, H. Moriwake, C. A. J. Fisher, A. Kuwabara

AMTC Lett. 2, 198-199 (2010)

  1. STEM observation of LiMn2O4 nanopowder made by chemical solution method

    R. Huang, Y. H. Ikuhara, T. Mizoguchi, S. D. Findlay, A. Kuwabara, C. A. J. Fisher, H. Moriwake, H. Oki, T. Hirayama, Y. Ikuhara

    AMTC Lett. 2, 250-251 (2010)

  2. First principles calculations of grain boundaries in LiCoO2

    C. A. J. Fisher, R. Huang, H. Moriwake, A. Kuwabara, Y. H. Ikuhara, Y. Ikuhara, H. Oki

    AMTC Lett. 2, 58-59 (2010).

  3. First principles calculation of proton migration in SrZrO3

    A. Kuwabara, T. Ninomiya, F. Oba, I. Tanaka

    Proceedings of The 16th Iketani Conference (2006)

  4. Local bonding state and tensile ductility in MO2 -doped TZP (M=Ge, Ti)

    A. Kuwabara, S. Yokota, Y. Ikuhara, T. Sakuma

    Proceedings of PRICM4: Forth Pacific Rim International Conference on Advanced Materials and Processing Vol. I and II, 2069 (2001).

  5. Effect of Chemical Bonding States on the Tensile Ductility in Glass-Doped TZP

    A. Kuwabara, S. Yokota, Y. Ikuhara, T. Sakuma,

    Mater. Sci. Forum 357-359, 399 (2001) 399

  6. Effect of Chemical Bonding States on the Stability of Cubic Zirconia

    A. Kuwabara, J. Katamura, Y. Ikuhara and T. Sakuma

    Proceedings of the International Conference on Solid-Solid PTM ’99 (JIMIC-3), 657 (1999).

国際会議での招待講演

  1. Cluster expansion method based on optimal selection of structures for density-functional theory calculations
    A. Kuwabara, Y. Koyama, H. Moriwake, K. Nobuhara, I. Tanaka ICACC11, Daytona Beach, FL, USA, January 2011.

解説・著書

  1. 格子動力学に基づいたリチウムイオン2次電池材料における拡散現象の第一原理計算

    桑原彰秀

    セラミックス 46, 485 (2011)

  2. イオニクス材料における反応素過程の量子力学シミュレーションと材料設計

    桑原彰秀

    ナノイオニクス ―最新技術とその展望―(シーエムシー出版)

  3. 無機結晶イオン伝導体の量子材料設計

    小山幸典、桑原彰秀、田中功

    電気化学および工業物理化学 75, 421 (2007)

  4. イオン伝導体

    桑原彰秀

    ナノマテリアル技術大系 第1巻ニューセラミックス・ガラス編(フジテクノ・システム)

  5. 固体酸化物燃料電池の量子材料設計

    桑原彰秀

    まてりあ 44, (2005) 898

受賞

  1. 有限温度におけるセラミックスの熱力学諸量に関する第一原理計算

    第14回計算工学講演会 Best Paper 賞, 2009

    桑原彰秀, 松永克志、田中功