Basic Information

Faculty

• Faculty of Engineering

Professional Memberships

• 日本固体イオニクス学会

Academic Degree

• 修士（エネルギー科学）(京都大学)
• 博士（工学）(京都大学)

Research History

• From Apr. 2016, To Present

  Kyoto University, 准教授
• From Sep. 2011, To Mar. 2016

  Nagoya University, 助教
• From Apr. 2010, To Aug. 2011

  Kyoto University, 特定研究員（産官学連携）
• From Apr. 2010, To Mar. 2011

  オスロ大学, キヤノンヨーロッパ財団リサーチフェロー
• From Apr. 2009, To Mar. 2010

  Kyoto University, 日本学術振興会特別研究員PD
• From Apr. 2008, To Mar. 2009

  Kyoto University, 日本学術振興会特別研究員DC2

ID,URL

• J-Global ID

  201201054706117276

researchmap URL

• https://researchmap.jp/7000003021

Research

Research Interests

• 機械学習
• イオン伝導
• 原子拡散
• 第一原理計算

Research Areas

• Nanotechnology/Materials, Inorganic materials
• Nanotechnology/Materials, Metallic materials

Papers

• High-Temperature Protonic Conduction in La2NiO4+δ-Based Ruddlesden–Popper Type Oxides: Correlation with Concentration of Interstitial Oxide Ions

  Lubing Chen; Guanchao Wang; Kazuaki Toyoura; Donglin Han

  Small, 2024

  
• Comprehensive understanding of the crystal structure of perovskite-type Ba3Y4O9 with Zr substitution: a theoretical and experimental study

  Katsuhiro Ueno; Atsunori Hashimoto; Kazuaki Toyoura; Naoyuki Hatada; Shigeo Sato; Tetsuya Uda

  Dalton Transactions, 2024

  
• A kinetic Monte Carlo study for Haven ratio of proton transport in perovskite ceramics

  Kazuaki Toyoura; Tsukasa Takahashi

  Journal of the Ceramic Society of Japan, Oct. 2023

  
• Multihill strategy in metadynamics for interstitial diffusion in crystals

  Kazuaki Toyoura

  Physical Review B, 01 Oct. 2023

  
• Structure search method for atomic clusters based on the dividing rectangles algorithm

  Kansei Kanayama; Atsuto Seko; Kazuaki Toyoura

  Physical Review E, Sep. 2023

  
• The influence of sodium deficiency and titanium doping concentration on conduction properties in NaTaO3−δ

  Ximu Chen; Naoyuki Hatada; Kazuaki Toyoura; Tetsuya Uda

  Journal of the American Ceramic Society, Nov. 2022

  
• First-principles analysis of proton conduction mechanism in perovskite-structured sodium tantalate

  Ximu Chen; Kazuaki Toyoura; Naoyuki Hatada; Tetsuya Uda

  Journal of the American Ceramic Society, Aug. 2022

  
• Protonic Conduction in La2NiO4+δ and La2-xAxNiO4+δ (A = Ca, Sr, Ba) Ruddlesden–Popper Type Oxides

  Peng Zhong; Kazuaki Toyoura; Lulu Jiang; Lubing Chen; Sara Adeeba Ismail; Naoyuki Hatada; Truls Norby; Donglin Han

  Advanced Energy Materials, 09 Jun. 2022

  
• Conduction properties of Ti-doped NaTaO3 at intermediate temperature

  Ximu Chen; Naoyuki Hatada; Kazuaki Toyoura; Tetsuya Uda

  Journal of the American Ceramic Society, Dec. 2021

  
• Theoretical and Experimental Studies on the Ability of Intracrystalline Pores of β-La2(SO4)3to Accommodate Various Gas Species with a Special Focus on Ammonia Insertion Behaviors

  Kunihiko Shizume; Naoyuki Hatada; Kazuaki Toyoura; Hirotaka Tai; Tetsuya Uda

  ACS Applied Materials and Interfaces, 10 Nov. 2021

  
• Nitriding synthesis and structural change of phosphorus nitrides at high pressures

  Ken Niwa; Yasunori Iijima; Masaya Ukita; Ryuta Toda; Kazuaki Toyoura; Takuya Sasaki; Katsuyuki Matsunaga; Nico Alexander Gaida; Masashi Hasegawa

  Journal of Raman Spectroscopy, May 2021

  
• Protonated BaZr0.8Y0.2O3-δ: Impact of Hydration on Electrochemical Conductivity and Local Crystal Structure

  Donglin Han; Kazuaki Toyoura; Tetsuya Uda

  ACS Applied Energy Materials, 22 Feb. 2021

  
• Machine-learning-based sampling method for exploring local energy minima of interstitial species in a crystal

  Kazuaki Toyoura; Kansei Kanayama

  Physical Review B, 10 Nov. 2020

  
• Reexamination of the phase diagram of the BaO-ZrO2-Y2O3 system: investigation of the presence of separate region in Y-doped BaZrO3 solid solution and the dissolution of Zr in Ba3Y4O9

  Katsuhiro Ueno; Naoyuki Hatada; Donglin Han; Kazuaki Toyoura; Tetsuya Uda

  Journal of Solid State Electrochemistry, 01 Jul. 2020

  
• Sampling strategy in efficient potential energy surface mapping for predicting atomic diffusivity in crystals by machine learning

  Kazuaki Toyoura; Takeo Fujii; Kenta Kanamori; Ichiro Takeuchi

  Physical Review B, 01 May 2020

  
• Carrier-Carrier Interaction in Proton-Conducting Perovskites: Carrier Blocking vs Trap-Site Filling

  Kazuaki Toyoura; Takeo Fujii; Naoyuki Hatada; Donglin Han; Tetsuya Uda

  Journal of Physical Chemistry C, 07 Nov. 2019

  
• Hydrogen Bond Dynamics in Proton-Conducting Lanthanum Arsenate

  Kazuaki Toyoura; Katsuyuki Matsunaga

  JOURNAL OF PHYSICAL CHEMISTRY C, Sep. 2013

  
• Atomic sites and stability of Cs+ captured within zeolitic nanocavities

  Kaname Yoshida; Kazuaki Toyoura; Katsuyuki Matsunaga; Atsushi Nakahira; Hiroki Kurata; Yumi H. Ikuhara; Yukichi Sasaki

  SCIENTIFIC REPORTS, Aug. 2013

  
• Theoretical Calculations of Segregation Behavior of Zinc and Magnesium at Hydroxyapatite Surface in Contact with Water

  Masahiro Mori; Katsuyuki Matsunaga; Tomonori Kubota; Akira Goto; Kazuaki Toyoura; Atsutomo Nakamura; Isao Tanaka

  MATERIALS TRANSACTIONS, Aug. 2013

  
• Proton-Conducting Network in Lanthanum Orthophosphate

  Kazuaki Toyoura; Naoyuki Hatada; Yoshitaro Nose; Isao Tanaka; Katsuyuki Matsunaga; Tetsuya Uda

  JOURNAL OF PHYSICAL CHEMISTRY C, Sep. 2012

  
• Effect of cation disorder on the solubility and result of doping in oxides

  Wen Xing; Kazuaki Toyoura; Truls Norby

  INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, May 2012

  
• Nitrogen and hydrogen defect equilibria in Ca12Al14O33: a combined experimental and computational study

  Jonathan M. Polfus; Kazuaki Toyoura; Charles H. Hervoches; Martin F. Sunding; Isao Tanaka; Reidar Haugsrud

  JOURNAL OF MATERIALS CHEMISTRY, 2012

  
• First-principles analysis of oxide-ion conduction mechanism in lanthanum silicate

  Katsuyuki Matsunaga; Kazuaki Toyoura

  JOURNAL OF MATERIALS CHEMISTRY, 2012

  
• First-principles thermodynamics of La2O3-P2O5 pseudobinary system

  Kazuaki Toyoura; Naoyuki Hatada; Yoshitaro Nose; Tetsuya Uda; Isao Tanaka

  PHYSICAL REVIEW B, Nov. 2011

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• Effects of Off-Stoichiometry of LiC6 on the Lithium Diffusion Mechanism and Diffusivity by First Principles Calculations

  Kazuaki Toyoura; Yukinori Koyama; Akihide Kuwabara; Isao Tanaka

  JOURNAL OF PHYSICAL CHEMISTRY C, Feb. 2010

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• Proton mobility through a second order phase transition: theoretical and experimental study of LaNbO4

  Harald Fjeld; Kazuaki Toyoura; Reidar Haugsrud; Truls Norby

  PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010

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

  Kazuaki Toyoura; Yukinori Koyama; Akihide Kuwabara; Fumiyasu Oba; Isao Tanaka

  PHYSICAL REVIEW B, Dec. 2008

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• First-principles investigation of R2O3(ZnO)(3) (R = Al, Ga, and In) in homologous series of compounds

  Satoru Yoshioka; Kazuaki Toyoura; Fumiyasu Oba; Akihide Kuwabara; Katsuyuki Matsunaga; Isao Tanaka

  JOURNAL OF SOLID STATE CHEMISTRY, Jan. 2008

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• First-principles study of defect equilibria in lithium zinc nitride

  K. Toyoura; F. Oba; T. Ninomiya; A. Kuwabara; I. Tanaka

  JOURNAL OF PHYSICS-CONDENSED MATTER, Jan. 2007

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• Optical properties of zinc nitride formed by molten salt electrochemical process

  K Toyoura; H Tsujimura; T Goto; K Hachiya; R Hagiwara; Y Ito

  THIN SOLID FILMS, Dec. 2005

  
• Structural and optical properties of magnesium nitride formed by a novel electrochemical process

  K Toyoura; T Goto; K Hachiya; R Hagiwara

  ELECTROCHIMICA ACTA, Oct. 2005

  
• Formation and control of zinc nitride in a molten LiCl-KCI-Li3N system

  T Goto; K Toyoura; H Tsujimura; Y Ito

  MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, Aug. 2004

  
• Theoretical study on proton diffusivity in Y-doped BaZrO3 with realistic dopant configurations

  Takeo Fujii; Kazuaki Toyoura; Tetsuya Uda; Shusuke Kasamatsu

  Physical Chemistry Chemical Physics, 2021

  
• First-principles analysis of oxide-ion conduction mechanism in neodymium silicate

  Yusuke Ogura; Tatsuya Yokoi; Kazuaki Toyoura; Katsuyuki Matsunaga

  Solid State Ionics, 01 Nov. 2020

  
• First-principles analysis of proton conduction mechanism in pyrochlore-structured lanthanum zirconate

  K. Toyoura; A. Nakamura; K. Matsunaga

  J. Phys. Chem. C, 2015, Peer-reviewed

  
• Characteristic microstructure underlying the fast hydration- dehydration reaction of b-La2( SO4) 3: " fine platy joints" with " loose grain boundaries"

  Shizume Kunihiko; Hatada Naoyuki; Toyoura Kazuaki; Uda Tetsuya

  JOURNAL OF MATERIALS CHEMISTRY A, 28 Dec. 2018, Peer-reviewed

  
• Preferential proton conduction along a three-dimensional dopant network in yttrium-doped barium zirconate: a first-principles study

  Toyoura Kazuaki; Meng Weijie; Han Donglin; Uda Tetsuya

  Journal of Materials Chemistry A, 07 Dec. 2018, Peer-reviewed

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• Oxide-ion conduction via interstitials in scheelite-type LaNbO 4: a first-principles study

  Toyoura Kazuaki; Sakakibara Yusuke; Yokoi Tatsuya; Nakamura Atsutomo; Matsunaga Katsuyuki

  Journal of Materials Chemistry A, 07 Jul. 2018, Peer-reviewed

  
• Structural analyses of sodium cations embedded within zeolitic nanocavities

  Kaname Yoshida; Kazuaki Toyoura; Katsuyuki Matsunaga; Atsushi Nakahira; Hiroki Kurata; Yumi H. Ikuhara; Yukichi Sasaki

  Microporous and Mesoporous Materials, Mar. 2018, Peer-reviewed

  
• Exploring a potential energy surface by machine learning for characterizing atomic transport

  Kanamori, Kenta; Toyoura, Kazuaki; Honda, Junya; Hattori, Kazuki; Seko, Atsuto; Karasuyama, Masayuki; Shitara, Kazuki; Shiga, Motoki; Kuwabara, Akihide; Takeuchi, Ichiro

  PHYSICAL REVIEW B, Mar. 2018, Peer-reviewed

  
• Characteristic microstructure underlying the fast hydration--dehydration reaction of $β$-La 2 (SO 4) 3:“fine platy joints” with “loose grain boundaries”

  Shizume Kunihiko; Hatada Naoyuki; Toyoura Kazuaki; Uda Tetsuya

  Journal of Materials Chemistry A, 2018, Peer-reviewed

  
• < 10$$$\backslash$bar ${$1$}$ $ $0> Dislocation at a ${$2$$$\backslash$bar ${$1$}$ $$$$$\backslash$bar ${$1$}$ $ $0$}$ low-angle grain boundary in LiNbO3

  Furushima Yuho; Nakamura Atsutomo; Tochigi Eita; Ikuhara Yuichi; Toyoura Kazuaki; Matsunaga Katsuyuki

  Journal of Materials Science, 2018, Peer-reviewed

  
• Room-Temperature Plastic Deformation of Strontium Titanate Crystals Grown from Different Chemical Compositions

  Atsutomo Nakamura; Kensuke Yasufuku; Yuho Furushima; Kazuaki Toyoura; K. Peter D. Lagerlof; Katsuyuki Matsunaga

  CRYSTALS, Nov. 2017, Peer-reviewed

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• One-dimensional water channels in lanthanum sulfate: a first-principles study

  Kazuaki Toyoura; Hirotaka Tai; Naoyuki Hatada; Kunihiko Shizume; Tetsuya Uda

  JOURNAL OF MATERIALS CHEMISTRY A, Oct. 2017, Peer-reviewed

  
• Physical Origin of Unusual Anisotropic Motion of Columnar Oxygen Ions in Apatite-Type Fast Ionic Conductor of Lanthanum Silicate

  Katsuyuki Matsunaga; Kouta Imaizumi; Atsutomo Nakamura; Kazuaki Toyoura

  JOURNAL OF PHYSICAL CHEMISTRY C, Sep. 2017, Peer-reviewed

  
• Cooperative oxide-ion conduction in apatite-type lanthanum germanate-A first principles study

  Kouta Imaizumi; Kazuaki Toyoura; Atsutomo Nakamura; Katsuyuki Matsunaga

  JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, Mar. 2017, Peer-reviewed

  
• First-principles calculations on slip system activation in the rock salt structure: electronic origin of ductility in silver chloride

  Atsutomo Nakamura; Masaya Ukita; Naofumi Shimoda; Yuho Furushima; Kazuaki Toyoura; Katsuyuki Matsunaga

  PHILOSOPHICAL MAGAZINE, 2017, Peer-reviewed

  
• A First-Principles Study on Proton Conductivity of Acceptor-Doped Tin Pyrophosphate

  Kazuaki Toyoura; Junya Terasaka; Atsutomo Nakamura; Katsuyuki Matsunaga

  JOURNAL OF PHYSICAL CHEMISTRY C, Jan. 2017, Peer-reviewed

  
• Dislocation structures and electrical conduction properties of low angle tilt grain boundaries in LiNbO3

  Yuho Furushima; Atsutomo Nakamura; Eita Tochigi; Yuichi Ikuhara; Kazuaki Toyoura; Katsuyuki Matsunaga

  JOURNAL OF APPLIED PHYSICS, Oct. 2016, Peer-reviewed

  
• Pressure-induced phase transition of calcite and aragonite: A first principles study

  Masaya Ukita; Kazuaki Toyoura; Atsutomo Nakamura; Katsuyuki Matsunaga

  JOURNAL OF APPLIED PHYSICS, Oct. 2016, Peer-reviewed

  
• Adsorption sites of single noble metal atoms on the rutile TiO2 (110) surface influenced by different surface oxygen vacancies

  Katsuyuki Matsunaga; Teng-Yuan Chang; Ryo Ishikawa; Qian Dong; Kazuaki Toyoura; Atsutomo Nakamura; Yuichi Ikuhara; Naoya Shibata

  JOURNAL OF PHYSICS-CONDENSED MATTER, May 2016, Peer-reviewed

  
• 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

  Kazuaki Toyoura; Daisuke Hirano; Atsuto Seko; Motoki Shiga; Akihide Kuwabara; Masayuki Karasuyama; Kazuki Shitara; Ichiro Takeuchi

  PHYSICAL REVIEW B, Feb. 2016, Peer-reviewed

  
• First-principles calculations of divalent substitution of Ca2+ in tricalcium phosphates

  Katsuyuki Matsunaga; Tomonori Kubota; Kazuaki Toyoura; Atsutomo Nakamura

  ACTA BIOMATERIALIA, Sep. 2015, Peer-reviewed

  
• Strong correlation in 1D oxygen-ion conduction of apatite-type lanthanum silicate

  Kouta Imaizumi; Kazuaki Toyoura; Atsutomo Nakamura; Katsuyuki Matsunaga

  JOURNAL OF PHYSICS-CONDENSED MATTER, Sep. 2015, Peer-reviewed

  
• First-principles study on phase transition and ferroelectricity in lithium niobate and tantalate

  Kazuaki Toyoura; Masataka Ohta; Atsutomo Nakamura; Katsuyuki Matsunaga

  JOURNAL OF APPLIED PHYSICS, Aug. 2015, Peer-reviewed

  
• First-Principles Analysis of Proton Conduction Mechanism in Pyrochlore-Structured Lanthanum Zirconate

  Kazuaki Toyoura; Atsutomo Nakamura; Katsuyuki Matsunaga

  JOURNAL OF PHYSICAL CHEMISTRY C, Apr. 2015, Peer-reviewed

  
• Hydroxide-ion incorporation and conduction mechanisms in tin pyrophosphate - a first-principles study

  Junya Terasaka; Kazuaki Toyoura; Atsutomo Nakamura; Katsuyuki Matsunaga

  JOURNAL OF MATERIALS CHEMISTRY A, 2015, Peer-reviewed

  
• Fast and Anisotropic Proton Conduction in a Crystalline Polyphosphate

  Naoyuki Hatada; Kazuaki Toyoura; Takayuki Onishi; Yoshinobu Adachi; Tetsuya Uda

  JOURNAL OF PHYSICAL CHEMISTRY C, Dec. 2014, Peer-reviewed

  
• Existence of basal oxygen vacancies on the rutile TiO2 (110) surface

  Katsuyuki Matsunaga; Yusuke Tanaka; Kazuaki Toyoura; Atsutomo Nakamura; Yuichi Ikuhara; Naoya Shibata

  PHYSICAL REVIEW B, Nov. 2014, Peer-reviewed

  
• Stable sites and diffusion pathways of interstitial oxide ions in lanthanum germanate

  Kouta Imaizumi; Kazuaki Toyoura; Atsutomo Nakamura; Katsuyuki Matsunaga

  SOLID STATE IONICS, Sep. 2014, Peer-reviewed

  
• First-principles analysis on proton diffusivity in La3NbO7

  Kunitada Kato; Kazuaki Toyoura; Atsutomo Nakamura; Katsuyuki Matsunaga

  SOLID STATE IONICS, Sep. 2014, Peer-reviewed

  
• The effect of chemical potential on the thermodynamic stability of carbonate ions in hydroxyapatite

  Tomonori Kubota; Atsutomo Nakamura; Kazuaki Toyoura; Katsuyuki Matsunaga

  ACTA BIOMATERIALIA, Aug. 2014, Peer-reviewed

  
• Proton Channels along Oxygen Octahedral Chains in La3NbO7

  Kunitada Kato; Kazuaki Toyoura; Atsutomo Nakamura; Katsuyuki Matsunaga

  JOURNAL OF PHYSICAL CHEMISTRY C, May 2014, Peer-reviewed

  
• Vapour pressure measurements on lanthanum polyphosphate and ultraphosphate by the transpiration method

  Hatada Naoyuki; Toyoura Kazuaki; Nose Yoshitaro; Uda Tetsuya

  The Journal of Chemical Thermodynamics, 2013, Peer-reviewed

  
• Direct imaging of pt single atoms adsorbed on TiO2 (110) surfaces

  Chang Teng-Yuan; Tanaka Yusuke; Ishikawa Ryo; Toyoura Kazuaki; Matsunaga Katsuyuki; Ikuhara Yuichi; Shibata Naoya

  Nano letters, 2013, Peer-reviewed

  
• Defect chemistry of a BaZrO3 Sigma 3 (111) grain boundary by first principles calculations and space-charge theory

  Jonathan M. Polfus; Kazuaki Toyoura; Fumiyasu Oba; Isao Tanaka; Reidar Haugsrud

  PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, Peer-reviewed

  
• Structural and optical properties of LiZnN prepared by electrochemical formation in a LiCl-KCl-Li3N melt

  K Toyoura; T Goto; K Hachiya; R Hagiwara

  JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2006, Peer-reviewed

  

Misc.

• Progress in nanoinformatics and informational materials science

  Seko Atsuto; Toyoura Kazuaki; Muto Shunsuke; Mizoguchi Teruyasu; Broderick Scott

  MRS Bulletin, Sep. 2018, Peer-reviewed

  
• Potential energy surface mapping of charge carriers in ionic conductors based on a Gaussian process model

  Kazuaki Toyoura; Ichiro Takeuchi

  Nanoinformatics, 15 Jan. 2018, Peer-reviewed

  
• Atomic-Scale Analysis of Cs+ within Zeolitic Framework by AC-(S)TEM and First Principle Calculation

  Kaname Yoshida; Kazuaki Toyoura; Katsuyuki Matsunaga; Hiroki Kurata; Atsushi Nakahira; Yumi H. Ikuhara; Yukichi Sasaki

  顕微鏡, 2014, Peer-reviewed, Invited

  
• First Principles Analysis of Proton Conduction Behavior in Electrolytes of Protonic Ceramic Fuel Cells

  Kazuaki Toyoura; Atsutomo Nakamura; Katsuyuki Matsunaga

  2014 IEEE INTERNATIONAL NANOELECTRONICS CONFERENCE (INEC), 2014, Peer-reviewed

  
• A First-Principles Study on Proton and Hydroxide-Ion Conduction in Acceptor- and Donner-Doped Tin Pyrophosphate

  K. Toyoura; J. Terasaka; A. Nakamura; K. Matsunaga

  AMTC Letters, May 2016, Peer-reviewed

  
• Room-temperature deformation behavior of SrTiO3 single crystals with different chemical compositions

  A. Nakamura; K. Yasufuku; Y. Furushima; K. Toyoura; K. Matsunaga

  AMTC Letters, May 2016, Peer-reviewed

  
• Atomic structure and energy of {001}<110> edge dislocations in AgCl and NaCl: A first principles study

  M. Ukita; K. Toyoura; A. Nakamura; K. Matsunaga

  AMTC Letters, May 2016, Peer-reviewed

  
• Dislocation structures at (0001)/<112-0> low-angle tilt grain boundaries in lithium niobate

  Y. Furushima; A. Nakamura; E. Tochigi; Y. Ikuhara; K. Toyoura; K. Matsunaga

  AMTC Letters, May 2016, Peer-reviewed

  
• Dislocation structure and segregation behavior at a (110)/[001] low-angle tilt grain boundary in magnesium oxide

  Kousuke SAWADA; Atsutomo NAKAMURA; Eita TOCHIGI; Kazuaki TOYOURA; Yuichi IKUHARA; Katsuyuki MATSUNAGA

  The Proceedings of the Materials and Mechanics Conference, 2016

  
• OS1422-385 Slip deformation behavior of single crystals with Perovskite structure at room temperature

  NAKAMURA Atsutomo; YASUFUKU Kensuke; FURUSHIMA Yuuho; TOYOURA Kazuaki; MATSUNAGA Katsuyuki

  M&M材料力学カンファレンス, 21 Nov. 2015

  
• Materials Design of Proton-Conducting Oxides Based on First-Principles Calculations : Computer-Driven Materials Exploration

  豊浦 和明; 中村 篤智; 松永 克志

  Ceramics Japan = セラミックス : bulletin of the Ceramic Society of Japan, Jul. 2015

  
• リン酸カルシウムのナノ構造と機能 ～第一原理計算からのアプローチ～

  松永克志; 豊浦和明; 中村篤智

  PHOSPHORUS LETTER, 01 Jun. 2015

  
• J2210103 Dislocation structure at a (0001)/<112^^-0>low angle tilt grain boundary in ferroelectricLiNbO_3 crystal

  Atsutomo NAKAMURA; Yuho FURUSHIMA; Eita TOCHIGI; Yuichi IKUHARA; Kazuaki TOYOURA; Katsuyuki MATSUNAGA

  The Proceedings of Mechanical Engineering Congress, Japan, 2015

  
• OS1423-410 Atomic structure of a (0001)/<112^^-0> low-angle tilt grain boundary in lithium niobate

  Yuho FURUSHIMA; Atsutomo NAKAMURA; Eita TOCHIGI; Yuichi IKUHARA; Kazuaki TOYOURA; Katsuyuki MATSUNAGA

  The Proceedings of the Materials and Mechanics Conference, 2015

  
• OS1402-347 Electric conduction at charged domain walls in Lithium Niobate

  Munechika KOBAYASHI; Atsutomo NAKAMURA; Eita TOCHIGI; Naoya SHIBATA; Yuichi IKUHARA; Kazuaki TOYOURA; Katsuyuki MATSUNAGA

  The Proceedings of the Materials and Mechanics Conference, 2015

  
• First Principles Analysis of Proton Conduction Behavior in Electrolytes of Protonic Ceramic Fuel Cells

  K. Toyoura; A. Nakamura; K. Matsunaga

  International Nanoelectronics Conference, 28 Jul. 2014, Peer-reviewed

  
• OS1123 Phase-transition analysis of lithium niobate based on first-principles lattice dynamics

  OHTA Masataka; TOYOURA Kazuaki; NAKAMURA Atsutomo; MATSUNAGA Katsuyuki

  M&M材料力学カンファレンス, 19 Jul. 2014

  
• OS1119 Electronic structure analysis of the slip deformation mechanism in NaCl-type crystals

  SHIMODA Naofumi; NAKAMURA Atsutomo; TOYOURA Kazuaki; MATSUNAGA Katsuyuki

  M&M材料力学カンファレンス, 19 Jul. 2014

  
• First-Principles Study of Energetics of Slip Deformation in NaCl and AgCl

  N. Shimoda; Y. Furushima; K. Toyoura; A. Nakamura; K. Matsunaga

  AMTC Letters, May 2014, Peer-reviewed

  
• First-Principles Analyses of Proton Incorporation in Calcium Phosphate

  T. Sugimoto; K. Toyoura; A. Nakamura; K. Matsunaga

  AMTC Letters, May 2014, Peer-reviewed

  
• First-Principles Study on Atomic Structure and Stability of Ferroelectric Domains in Lithium Niobate

  A. Goto; K. Toyoura; A. Nakamura; K. Matsunaga

  AMTC Letters, May 2014, Peer-reviewed

  
• Proton Incorporation and Migration in Monazite-Structured Oxides

  K. Toyoura; A. Nakamura; K. Matsunaga

  AMTC Letters, May 2014, Peer-reviewed

  
• Boundary Dislocations at a Low Angle Grain Boundary Including Twist Component in LiNbO3

  A. Nakamura; Y. Furushima; E. Tochigi; Y. Ikuhara; K. Toyoura; K. Matsunaga

  AMTC Letters, May 2014, Peer-reviewed

  
• Atomic Sites and Stability of Cs+ Adsorbed within NaA Zeolite

  Kaname Yoshida; Kazuaki Toyoura; Katsuyuki Matsunaga; Atsushi Nakahira; Hiroki Kurata; Yumi H. Ikuhara; Yukichi Sasaki

  International Journal of Advanced Microscopy and Theoretical Calculations, May 2014, Peer-reviewed

  
• 第一原理計算によるプロトン伝導性BaZrO₃における欠陥形成と会合状態の解析

  桑原彰秀; FISHER Craig A. J.; 豊浦和明; 小山幸典; 森分博紀; 松永克志; 田中功; 田中功

  日本金属学会講演概要(CD-ROM), 2014

  
• OS1209 Theoretical study on structure and formation process of domain walls in ferroelectric material

  Goto Akira; Toyoura Kazuaki; Nakamura Atsutomo; Matsunaga Katsuyuki

  M&M材料力学カンファレンス, 12 Oct. 2013

  
• プロトン伝導性BaZrO₃における欠陥会合状態の影響

  桑原彰秀; FISHER Craig A. J.; 森分博紀; 豊浦和明; 松永克志; 小山幸典; 大場史康; 田中功

  日本セラミックス協会年会講演予稿集(CD-ROM), 2013

  
• 第一原理計算によるプロトン伝導性BaZrO₃における欠陥会合状態の解析

  桑原彰秀; FISHER Craig A. J.; 森分博紀; 豊浦和明; 小山幸典; 松永克志; 田中功; 田中功

  固体イオニクス討論会講演要旨集, 2013

  
• Theoretical Analysis of Ionic Diffusion Mechanism in Apatite-Type Oxide Ion Conductor

  MATSUNAGA Katsuyuki; TOYOURA Kazuaki

  Ceramics Japan : Bulletin of the Ceramic Society of Japan, 01 Jul. 2012

  
• プロトン伝導型固体電解質BaZrO₃における熱平衡欠陥濃度の第一原理計算

  桑原彰秀; 豊浦和明; 小山幸典; 大場史康; FISHER Craig A. J.; 森分博紀; 松永克志; 松永克志; 田中功; 田中功

  日本セラミックス協会秋季シンポジウム講演予稿集, 2011

  
• BaZrO₃における欠陥平衡の第一原理計算

  桑原彰秀; 豊浦和明; 小山幸典; 大場史康; FISHER Craig A. J.; 森分博紀; 松永克志; 田中功

  固体イオニクス討論会講演要旨集, 2010

  
• 21pTD-6 In-plane diffusion in a lithium-graphite intercalation compounds from first-principles calculations

  Toyoura K.; Koyama Y.; Oba F.; Tanaka I.

  Meeting abstracts of the Physical Society of Japan, 21 Aug. 2007

  
• 溶融LiCl-KCl-Li₃N中におけるZn₃N₂及びMg₃N₂の形成とその光学特性評価

  豊浦和明; 辻村浩行; 後藤琢也; 蜂谷寛; 萩原理加; 伊藤靖彦

  第36回溶融塩化学討論会 講演要旨集（京大会館、京都、平成16年11月25日―26日）, Nov. 2004

  
• 溶融LiCl-KCl-Li3N中におけるⅡ族窒化物形成とその光学特性評価

  豊浦和明; 辻村浩行; 後藤琢也; 蜂谷 寛; 萩原理加; 伊藤靖彦

  一般社団法人 表面技術協会 第110回講演大会 ホテル松島大観荘, 2004/09/13-15, Sep. 2004, Peer-reviewed

  
• Theoretical Calculations of Oxide-Ion Diffusion Pathway in Apatite-Type Lanthanum Silicate

  Katsuyuki Matsunaga; Kazuaki Toyoura

  AMTC letters, 2012

  
• First principles calculations of point defects in acceptor-doped BaZrO3

  Akihide Kuwabara; Kazuaki Toyoura; Yukinori Koyama; Craig; A.J. Fisher; Fumiyasu Oba; Katsuyuki Matsunaga; Hiroki Moriwake; Isao Tanaka

  AMTC letters, 2012

  
• Experimental and Computational Studies of Bulk and Interfaces of a Ceramic Proton Conductor at Atomic and Nano Scale

  T. Norby; H. Fjeld; A. Gunnæs; K. Hadidi; D.M. Kepaptsoglou; O.M. Løvvik; M. Sunding; K. Toyoura

  AMTC letters, 2010

  
• Diffusivity of lithium in a graphite intercalation compound by combination of transition state theory and first principles calculations

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

  AMTC Letters, 2008

  

External funds: Kakenhi

• Materials search for chemical heat storage by combining theoretical computational science and data science

  Grant-in-Aid for Challenging Research (Exploratory)

  Medium-sized Section 26:Materials engineering and related fields

  Kyoto University

  Kazuaki Toyoura

  From 30 Jul. 2020, To 31 Mar. 2023, Project Closed

  化学蓄熱;水和物;無機結晶構造データベース;高速スクリーニング

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-20K21082/
• Dominant factor analysis of ionic conduction in solids based on the spectral graph theory

  Grant-in-Aid for Scientific Research (B)

  Basic Section 26010:Metallic material properties-related

  Kyoto University

  Kazuaki Toyoura

  From 01 Apr. 2020, To 31 Mar. 2023, Project Closed

  スペクトラルグラフ理論;イオン伝導;ポテンシャルエネルギー曲面

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-20H02422/
• Computational design of functional core using informatics approaches

  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

  Science and Engineering

  The University of Tokyo

  溝口 照康

  From 28 Jun. 2019, To 31 Mar. 2024, Granted

  機能コア;界面;表面;転位;機械学習;透過型電子顕微鏡;情報科学;シミュレーション;ナノ計測;インフォマティックス

  https://kaken.nii.ac.jp/grant/KAKENHI-PLANNED-19H05787/
• Accurate high-throuput screening for mult-icomponent ionic conductors

  Grant-in-Aid for Young Scientists (A)

  Kyoto University

  Kazuaki Toyoura

  From 01 Apr. 2017, To 31 Mar. 2020, Project Closed

  固体イオニクス;プロトン伝導性酸化物;ハイスループット・スクリーニング;第一原理計算

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-17H04948/
• Methods for selecting and testing hypothesis in big data-driven science and its demonstration in materials, biology, and medicine

  Grant-in-Aid for Scientific Research (A)

  Nagoya Institute of Technology

  Ichiro Takeuchi

  From 01 Apr. 2017, To 31 Mar. 2021, Project Closed

  機械学習;統計科学;材料科学;生物化学;医療科学;Post-Selection Inference;生物科学;Selective Inference;ビッグ・データ;ビッグデータ

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-17H00758/
• Fast diffusion mechanism of hydroxide ions in oxides

  Grant-in-Aid for Challenging Exploratory Research

  Kyoto University;Nagoya University

  Kazuaki Toyoura

  From 01 Apr. 2015, To 31 Mar. 2017, Project Closed

  水酸化物イオン伝導;プロトン伝導;ピロリン酸塩;第一原理分子動力学法;nudged elastic band法;kinetic Monte Carlo法

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-15K14123/
• Frontier of nanometer scale structure analyses

  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

  Science and Engineering

  Nagoya University

  Katsuyuki Matsunaga

  From 28 Jun. 2013, To 31 Mar. 2018, Project Closed

  異種材料界面;第一原理計算;走査プローブ顕微鏡;表面構造;点欠陥;異種材料表面;走査型プローブ顕微鏡

  https://kaken.nii.ac.jp/grant/KAKENHI-PLANNED-25106002/
• Materials design of proton-conducting phosphates

  Grant-in-Aid for Young Scientists (B)

  Nagoya University

  Kazuaki TOYOURA

  From 01 Apr. 2011, To 31 Mar. 2013, Project Closed

  イオン伝導;第一原理計算;プロトン;リン酸塩;プロトン伝導;ランタンリン酸塩

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-23760638/
• 第一原理計算と機械学習を融合した多元系空間における材料探索技術の構築

  Grant-in-Aid for Scientific Research (B)

  Basic Section 26010:Metallic material properties-related

  Kyoto University

  豊浦 和明

  From 01 Apr. 2024, To 31 Mar. 2028, Granted

  マテリアルズ・インフォマティクス;第一原理計算;機械学習;多元系材料探索

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-24K01147/

Education

Teaching subject(s)

• From 01 Apr. 2024, To 31 Mar. 2025

  Non-ferrous extractive metallurgy, Adv.

  C209, Spring, Graduate School of Engineering, 2
• From 01 Apr. 2024, To 31 Mar. 2025

  Fundamentals of Materials Science III

  5172, Fall, Faculty of Engineering, 2
• From 01 Apr. 2023, To 31 Mar. 2024

  Fundamentals of Materials Science III

  5172, Fall, Faculty of Engineering, 2
• From 01 Apr. 2023, To 31 Mar. 2024

  Non-ferrous extractive metallurgy, Adv.

  C209, Spring, Graduate School of Engineering, 2
• From 01 Apr. 2022, To 31 Mar. 2023

  Non-ferrous extractive metallurgy, Adv.

  C209, Spring, Graduate School of Engineering, 2
• From 01 Apr. 2022, To 31 Mar. 2023

  Fundamentals of Materials Science III

  5172, Fall, Faculty of Engineering, 2
• From Apr. 2016, To Mar. 2017

  Thermodynamics for Materials Science, Adv.

  Spring, 工学研究科
• From Apr. 2016, To Mar. 2017

  Fundamentals of Microstructure of Materials 1

  Spring, 工学部
• From Apr. 2017, To Mar. 2018

  Fundamentals of Materials Science III

  Spring, 工学部
• From Apr. 2017, To Mar. 2018

  Fundamentals of Materials Science III

  Fall, 工学部
• From Apr. 2017, To Mar. 2018

  Materials Science Laboratory and Exercise 1

  Spring, 工学部
• From Apr. 2017, To Mar. 2018

  Materials Science Laboratory and Exercise 2

  Fall, 工学部
• From Apr. 2017, To Mar. 2018

  Non-ferrous extractive metallurgy, Adv.

  Spring, 工学研究科
• From Apr. 2018, To Mar. 2019

  Fundamentals of Materials Science III

  Fall, 工学部
• From Apr. 2018, To Mar. 2019

  Materials Science Laboratory and Exercise 1

  Spring, 工学部
• From Apr. 2018, To Mar. 2019

  Materials Science Laboratory and Exercise 2

  Fall, 工学部
• From Apr. 2018, To Mar. 2019

  Non-ferrous extractive metallurgy, Adv.

  Spring, 工学研究科
• From Apr. 2019, To Mar. 2020

  Fundamentals of Materials Science III

  Fall, 工学部
• From Apr. 2019, To Mar. 2020

  Non-ferrous extractive metallurgy, Adv.

  Spring, 工学研究科
• From Apr. 2020, To Mar. 2021

  Fundamentals of Materials Science III

  Fall, 工学部
• From Apr. 2020, To Mar. 2021

  Non-ferrous extractive metallurgy, Adv.

  Spring, 工学研究科
• From Apr. 2021, To Mar. 2022

  Fundamentals of Materials Science III

  Fall, 工学部
• From Apr. 2021, To Mar. 2022

  Non-ferrous extractive metallurgy, Adv.

  Spring, 工学研究科

Administration

Faculty management (title, position)

• From 01 Apr. 2019, To 31 Mar. 2021

  工学研究科・工学部図書委員会　委員
• From 01 Apr. 2019, To 31 Mar. 2022

  工学研究科・工学部図書委員会　委員