Nanoinformatics

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Major Publications
A03 (h) Planned Research

A03 (g) Nanostructure Control and Design of Environmentally Resistant Ceramic Materials

  • T. Matsudaira, S. Kitaoka, N. Shibata, Y. Ikuhara, M. Takeuchi, and T. Ogawa, Effects of an oxygen potential gradient and water vapor on mass transfer in polycrystalline alumina at high temperatures. Acta Materialia 151, 21-30 (2018).
  • K. Kanamori，K. Toyoura, K. Shitara, J. Honda, K. Hattori, A. Seko, M. Karasuyama, K. Shitara, M. Shiga, A. Kuwabara, I. Takeuchi, Machine-learning-based selective sampling procedure for identifying the low-energy region in a potential energy surface: A case study on proton conduction in oxides, Phys. Rev. B 97, 125124 (2018).
  • K. Shitara, T. Moriasa, A. Sumitani, A. Seko, H. Hayashi, Y. Koyama, R. Huang, D. Han, H. Moriwake, I. Tanaka, First-Principles Selection of Solute Elements for Er-Stabilized Bi2O3 Oxide-Ion Conductor with Improved Long-Term Stability at Moderate Temperatures, Chemistry of Materials 29 (8), 3763–3768 (2017).
  • M. Hashimoto, S. Kitaoka, Y. Obata, S. Muto, T. Ogawa, M. Furuya , and H. Kanetaka, Control of HAp formation and osteoconductivity on nitrogen-doped TiO2 scale formed by oxynitridation of Ti, Key Engineering Materials 758, 86-89 (2017).
  • M. Hashimoto, S. Kitaoka, S. Muto, K. Tasumi, Y. Obata, The microstructure of scale formed by oxynitriding of Ti and exhibiting significant apatite-forming ability, J. Mater. Res. 31, 1004-1011 (2016).
  • T. Ogawa, S. Kobayashi, M. Wada, C. A. J. Fisher, A. Kuwabara, T. Kato, M. Yoshiya, S. Kitaoka, H. Moriwake, Isolated energy level in the band gap of Yb2Si2O7 identified by electron energy-loss spectroscopy, Phys. Rev. B 93, 201107(R) (2016).
  • S. Kitaoka, Mass Transfer in Polycrystalline Alumina under Oxygen Potential Gradients at High Temperatures, J. Ceram. Soc., Jpn. 124, 1100-1109 (2016).
  • A. Konishi, T. Ogawa, C.A.J. Fisher, A. Kuwabara, T. Shimizu, S. Yasui, M. Itoh and H. Moriwake, Mechanism of Polarization Switching in Wurtzite-Structured Zinc Oxide Thin Films, Appl. Phys. Lett. 109, 102903 (2016).
  • H. Moriwake, A. Kuwabara, C.A.J. Fisher, M. Nose, H. Nakayama, S. Nakanishi, H. Iba and Y. Ikuhara, Crystal and Electronic Structure Changes during the Charge-Discharge Process of Na4Co3(PO4)2P2O7, J. Power Sources 326, 220-225 (2016).
  • Y. Maeda, T. Wakamatsu, A. Konishi, H. Moriwake, C. Moriyoshi, Y. Kuroiwa, K. Tanabe, I. Terasaki, H. Taniguchi, Improper ferroelectricity in stuffed aluminate sodalites for pyroelectric energy harvesting, Phys. Rev. Applied 7, 034012 (2017).
  • Y. Ishii, S. Mori, Y. Nakahira, C. Moriyoshi, J. Park, B. G. Kim, H. Moriwake, H. Taniguchi, Y. Kuroiwa, Two competing soft modes and an unusual phase transition in the stuffed tridymite-type oxide BaAl2O4, Phys. Rev. B 93, 134108 (2016).
  • Y. Kuno, C. Tasse, K. Fujita, D. Batuk§, A. M. Abakumov, K. Shitara, A. Kuwabara, H. Moriwake, D. Watabe, C. Ritter, C. M. Brown, T. Yamamoto, F. Takeiri, R. Abe, Y. Kobayashi, K. Tanaka, H. Kageyama, ZnTaO2N: Stabilized High-Temperature LiNbO3-type Structure, J. Am. Chem. Soc. 138, 15950 (2016).
  • Y. Umeda, S. Aman, A. Kuwabara, H. Moriwake, Theoretical and experimental studies of formation and migration of oxygen vacancies in BaM x Ti1− x O3 (M = Zr, Ge), J. J. Applied Phys. 55, 10TB02 (2016).
  • S. Kitaoka, T. Matsudaira, T. Nakagawa, N. Shibata, Y. Ikuhara，Effect of Oxygen Potential Gradients on Mass Transfer in Polycrystalline a-Alumina at High Temperatures. Mater. Sci. Forum. 879, 966-971(2017).
  • H. Moriwake, A. Konishi, T. Ogawa, C. A. J. Fisher, A. Kuwabara, D. Fu, The electric field induced ferroelectric phase transition of AgNbO3, J. Appl. Phys. 119, 064102 (2016).
  • T. Hashimoto, H. Moriwake, Piezoelectric anisotropy of KNbO3 by molecular dynamics simulations using a shell model, J. Phys. Soc. Jpn. 85, 034702 (2016).
  • T. Hashimoto, H. Moriwake, Electrical susceptibilities of KNbO3 by molecular dynamics simulations using a shell model, Physica B 485, 110 (2016).
  • K. Toyoura, D. Hirano, A. Seko, M. Shiga, A. Kuwabara, M. Karasuyama, K. Shitara, I. Takeuchi, Machine-learning-based selective sampling procedure for identifying the low-energy region in a potential energy surface: A case study on proton conduction in oxides, Phys. Rev. B 93 054112 (2016).
  • T. Ogawa, A. Kuwabara, C.A.J. Fisher, H. Moriwake, K. Matsunaga, K. Tsuruta, S. Kitaoka, A Density Functional Study of Vacancy Formation In Grain Boundaries of Undoped alpha-Alumina, Acta Mater. 69, 365–371 (2014).
  • S. Kitaoka, T. Matsudaira, M. Wada, T. Saito, M. Tanaka, Y. Kagawa, Control of Oxygen Permeability in Alumina under Oxygen Potential Gradients at High Temperature by Dopant Configurations, J. Am. Ceram. Soc. 97, 2314–2322 (2014).
  • T. Ogawa, S. Kitaoka, A. Kuwabara, C.A.J. Fisher, H. Moriwake, An Alternative Description of Mass Transfer through Thick Oxide Films, Scripta Materialia 100, 66-69 (2015).
  • H. Moriwake, A. Konishi, T. Ogawa, K. Fujimura, C. A. J. Fisher, A. Kuwabara, T. Shimizu, S. Yasui, M. Itoh, Ferroelectricity in wurtzite structure simple chalcogenide, Appl. Phys. Lett. 104, 242909 (2014).
  • T. Hashimoto, H. Moriwake, Dielectric properties of BaTiO3 by molecular dynamics simulations using a shell model, Molecular Simulation 39, 1-7 (2014).
  • T. Ogawa, A. Kuwabara, C.A.J. Fisher, H. Moriwake, A density functionalstudy of oxygen adatoms on a step-doubled platinum surface, J. Phys. Chem. C 118, 23675–23681 (2014).
  • K. Yuge, Y. Koyama, A. Kuwabara, I. Tanaka, Surface design of alloy protection against CO-poisoning from first principles, J. Phys. Condens. Mat. 26, 35, 355006 (2014).
  • T. Matsudaira, M. Wada, M. Tanaka, Y. Kagawa, S. Kitaoka, Effect of Dopant Configurations on Oxygen Shielding Properties of Polycrystal Alumina, Mater. Sci. Forum 783-786, 1452-1457 (2014).
  • S. Kitaoka, T. Matsudaira, M. Wada, M. Tanaka, T. Ogawa, Y. Kagawa, Control of Mass-transfer through Grain Boundaries in Alumina Protective Layer by Dopant Configurations in Advanced EBCs, Ceramic Transactions 244, 107-118(2014).
  • M. Wada, T. Matsudaira, T. Kato, S. Kitaoka, Effect of Surface Concentration of Lu on Oxygen Permeation of Polycrystalline Alumina at High Temperatures, J. Am. Ceram. Soc. 96, 2322-2329 (2013).
  • T. Matsudaira, M. Wada, S. Kitaoka, Effect of dopants on the distribution of aluminum and oxygen fluxes in polycrystalline alumina under oxygen potential gradients at high temperatures, J. Am. Ceram. Soc 96, 3243–3251 (2013).
  • M. Hashimoto, K. Hayashi, S. Kitaoka, Enhanced apatite formation on Ti metal heated in PO2-controlled nitrogen atmosphere, Mater. Sci. and Eng. C 33, 4155-4159 (2013).
  • T. Ogawa, A. Kuwabara, C.A.J. Fisher, H. Moriwake, T. Miwa, Adsorption and diffusion of oxygen atoms on a stepped Pt(211) surface, J. Phys. Chem. C 117, 9772–9778 (2013).
  • K. Iwaya, T. Ogawa, T. Minato, K. Miyoshi, J. Takeuchi, A. Kuwabara, H. Moriwake, Y. Kim, T. Hitosugi, Impact of Lithium-ion ordering on surface electronic states of LixCoO2, Phys.Rev. Lett. 111, 126104 (2013).