A study of methods of first-principles calculations of transference numbers at high temperature

• Project/Area Number: 15K18218
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Inorganic materials/Physical properties
• Research Institution: Japan Fine Ceramics Center
• Principal Investigator: Ogawa Takafumi 一般財団法人ファインセラミックスセンター, その他部局等, 上級研究員補 (90515561)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Project Status: Completed (Fiscal Year 2017)
• Budget Amount: ¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000); Fiscal Year 2017: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000); Fiscal Year 2016: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2015: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
• Keywords: 格子欠陥 / 第一原理計算 / 輸率 / 酸化物

Outline of Final Research Achievements

In order to develop a method for evaluating ionic transference number in inorganic crystalline materials based on first-principles calculations, calculation methods of concentrations of point defects in a crystal have been investigated and applied to various systems such as N-doped TiO2, Y2Ti2O7 pyrochlore, and Y-doped BaZrO3. From these studies, we have successfully formulated the generic calculation scheme and developed a program code which output the concentrations of point defects from input data of defect formation energies, information on the perfect crystal, and thermal equilibrium conditions. The code allows us to analyze defect properties in various materials efficiently and effectively and, in future, to create a database of defect properties of various materials by combining semiautomatic calculations of formation energies of possible point defects in a material.

Research Products

• [Journal Article] Density functional study of phase stabilities and Raman spectra of Yb2O3, Yb2SiO5 and Yb2Si2O7 under pressure (2018)
  • Author(s): Ogawa Takafumi、Otani Noriko、Yokoi Taishi、Fisher Craig Andrew James、Kuwabara Akihide、Moriwake Hiroki、Yoshiya Masato、Kitaoka Satoshi、Takata Masasuke
  • Journal Title: Physical Chemistry Chemical Physics Volume: 印刷中 Issue: 24 Pages: 16518-16527
  • DOI: 10.1039/c8cp02497a
  • Peer Reviewed
• [Journal Article] Lattice dynamics and ferroelectric properties of the nitride perovskite LaWN3 (2017)
  • Author(s): Y.-W. Fang, C.A.J. Fisher, A. Kuwabara, X.-W. Shen, T. Ogawa, H. Moriwake, R. Huang and C.-G. Duan
  • Journal Title: Phys. Rev. B Volume: 95 Issue: 1 Pages: 014111-014111
  • DOI: 10.1103/physrevb.95.014111
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Isolated energy level in the band gap of Yb2Si2O7 identified by electron energy-loss spectroscopy (2016)
  • Author(s): T. Ogawa, S. Kobayashi, M. Wada, C. A. J. Fisher, A. Kuwabara, T. Kato, M. Yoshiya, S. Kitaoka, H. Moriwake
  • Journal Title: Phys. Rev. B Volume: 93 Issue: 20
  • DOI: 10.1103/physrevb.93.201107
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Mechanism of Polarization Switching in Wurtzite-Structured Zinc Oxide Thin Films (2016)
  • Author(s): A. Konishi, T. Ogawa, C.A.J. Fisher, A. Kuwabara, T. Shimizu, S. Yasui, M. Itoh and H. Moriwake
  • Journal Title: Appl. Phys. Lett. Volume: 109 Issue: 10 Pages: 102903-102903
  • DOI: 10.1063/1.4962440
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] The electric field induced ferroelectric phase transition of AgNbO3 (2016)
  • Author(s): H. Moriwake, A. Konishi, T. Ogawa, C. A. J. Fisher, A. Kuwabara, D. Fu
  • Journal Title: J. Appl. Phys. Volume: 119 Issue: 6 Pages: 064102-064102
  • DOI: 10.1063/1.4941319
  • Peer Reviewed
• [Presentation] 多結晶アルミナ中の物質移動と電気的特性に及ぼす酸素ポテンシャル勾配の影響 (2017)
  • Author(s): 松平恒明、北岡諭、小川貴史、柴田直哉、幾原雄一
  • Organizer: 日本セラミックス協会2017年年会
  • Place of Presentation: 日本大学駿河台キャンパス
  • Year and Date: 2017-03-17
• [Presentation] Ybシリケートのラマンスペクトル応力依存性の第一原理計算 (2017)
  • Author(s): 小川貴史、大谷紀子、横井太史、クレイグ・フィッシャー、桑原彰秀、森分博紀、北岡諭
  • Organizer: 日本セラミックス協会2017年年会
  • Place of Presentation: 日本大学駿河台キャンパス
  • Year and Date: 2017-03-17
• [Presentation] Mechanism of polarization switching in wultzite-structured zinc oxide thin films (2017)
  • Author(s): H. Moriwake, A. Konishi, T. Ogawa, C. A. J. Fisher, A. Kuwabara, T. Shimizu, S. Yasui, M. Itoh
  • Organizer: Fundamental physics of ferroelectrics 2017
  • Place of Presentation: Williamsburg, USA
  • Year and Date: 2017-01-29
  • Int'l Joint Research
• [Presentation] Density functional study of impurity states in Mg2Si doped with Li, Na, and Mg (2017)
  • Author(s): T.Ogawa, A. Konishi, A. Kuwabara
  • Organizer: 2017 Materials Research Society Fall Meeting & Exhibit
  • Int'l Joint Research
• [Presentation] 第一原理計算によるp型Mg2Si中の点欠陥状態の解析 (2017)
  • Author(s): 小川貴史、小西綾子、桑原彰秀
  • Organizer: 第１４回日本熱電学会
• [Presentation] DFT計算によるY2Ti2O7結晶中の点欠陥の研究 (2016)
  • Author(s): 小川貴史、桑原彰秀、クレイグ・フィッシャー、森分博紀、北岡諭
  • Organizer: 第26回日本MRS年次大会
  • Place of Presentation: 横浜市開港記念会館
  • Year and Date: 2016-12-19
• [Presentation] ウェーバー石型タンタレートRE3TaO7 (RE=Y, La-Nd, Sm-Er)における結晶構造と相安定性 (2016)
  • Author(s): クレイグ・フィッシャー、小川貴史、オレリー・ロレ、ローズノエル・バンニア
  • Organizer: 第26回日本MRS年次大会
  • Place of Presentation: 横浜市開港記念会館
  • Year and Date: 2016-12-19
• [Presentation] Naイオン電池電極材料NaMO2の第一原理計算 (2016)
  • Author(s): クレイグ・フィッシャー、小川貴史、桑原彰秀、森分博紀
  • Organizer: 第26回日本MRS年次大会
  • Place of Presentation: 横浜市開港記念会館
  • Year and Date: 2016-12-19
• [Presentation] Vの水素化特性における格子振動効果の第一原理計算 (2016)
  • Author(s): 大谷紀子、桑原彰秀、小川貴史、世古敦人、田中功、松田潤子、秋葉悦男
  • Organizer: 日本金属学会2016年秋期（第１５９回）講演大会
  • Place of Presentation: 大阪大学豊中キャンパス
  • Year and Date: 2016-09-21
• [Presentation] 第一原理計算によるYbシリケートのラマンスペクトルの検討 (2016)
  • Author(s): 小川貴史、大谷紀子、横井太史、クレイグ・フィッシャー、桑原彰秀、森分博紀、北岡諭
  • Organizer: 日本セラミックス協会第29回シンポジウム
  • Place of Presentation: 広島大学東広島キャンパス
  • Year and Date: 2016-09-07
• [Presentation] 多結晶アルミナ膜中の物質移動に及ぼす酸素ポテンシャル勾配と加湿の影響 (2016)
  • Author(s): 松平恒明、北岡諭、小川貴史、竹内美由紀、柴田直哉、幾原雄一
  • Organizer: 日本セラミックス協会第29回シンポジウム
  • Place of Presentation: 広島大学東広島キャンパス
  • Year and Date: 2016-09-07
• [Presentation] First-principles study of Ti-V solid solutions using cluster expansion method (2016)
  • Author(s): Noriko Otani, Akihide Kuwabara, Takafumi Ogawa, Atsuto Seko, Isao Tanaka, Junko Matsuda, Etsuo Akiba
  • Organizer: 9th Pacific Rim International Conference on Advanced Materials and Processing (PRICM9)
  • Place of Presentation: 京都国際会議場
  • Year and Date: 2016-08-01
  • Int'l Joint Research
• [Presentation] Defect formation and migration in Y2Ti2O7 pyrochlore (2016)
  • Author(s): Takafumi Ogawa, Akihide Kuwabara, Craig A. J. Fisher, Hiroki Moriwake, Satoshi Kitaoka
  • Organizer: 9th International Conference on High Temperature Ceramic Matrix Composites (HTCMC-9)
  • Place of Presentation: Toronto, Canada
  • Year and Date: 2016-06-26
  • Int'l Joint Research
• [Presentation] Electronic structures of ytterbum silicate: First-principles calculations and valence electron energy-loss spectroscopy (2016)
  • Author(s): Takafumi Ogawa, Shunsuke Kobayashi, Masashi Wada, Craig A. J. Fisher, Akihide Kuwabara, Hiroki Moriwake, Takeharu Kato, Masato Yoshiya, Satoshi Kitaoka
  • Organizer: The 5th International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC-5)
  • Place of Presentation: ウィンクあいち、名古屋
  • Year and Date: 2016-05-11
  • Int'l Joint Research
• [Presentation] First-principles calculations of AMO2 (A=Li, Na; M=Cr, Fe, Co, Ni) layered oxide polytypes (2016)
  • Author(s): Craig A. J. Fisher, Takafumi Ogawa, Akihide Kuwabara, Hiroki Moriwake
  • Organizer: The 5th International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC-5)
  • Place of Presentation: ウィンクあいち、名古屋
  • Year and Date: 2016-05-11
  • Int'l Joint Research
• [Presentation] Electric-field-induced ferroelectricity of AgNbO3 and its polarization fluctuation at finite temperature (2016)
  • Author(s): Ayako Konishi, Takafumi Ogawa, Craig A. J. Fisher, Akihide Kuwabara, Hiroki Moriwake, Desheng Fu
  • Organizer: The 5th International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC-5)
  • Place of Presentation: ウィンクあいち、名古屋
  • Year and Date: 2016-05-11
  • Int'l Joint Research
• [Presentation] A theoretical study of equilibrium hydrogen pressures of Ti-V based hydrogen storage alloys (2016)
  • Author(s): Noriko Otani, Akihide Kuwabara, Takafumi Ogawa, Atsuto Seko, Isao Tanaka, Junko Matsuda, Etsuo Akiba
  • Organizer: The 5th International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC-5)
  • Place of Presentation: ウィンクあいち、名古屋
  • Year and Date: 2016-05-11
  • Int'l Joint Research
• [Presentation] First-principles study of defects structures and ferroelectric behavior in BaTiO(3-x)N(2x/3) (2016)
  • Author(s): Kazuki Shitara, Takafumi Ogawa, Akihide Kuwabara, Fumitaka Takeiri, Hiroshi Kageyama, Hiroki Moriwake
  • Organizer: The 5th International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC-5)
  • Place of Presentation: ウィンクあいち、名古屋
  • Year and Date: 2016-05-11
  • Int'l Joint Research
• [Presentation] Defect chemistry of Y2Ti2O7 pyrochlore from first principles calculations (2016)
  • Author(s): T. Ogawa, A. Kuwabara, C. A. J. Fisher, H. Moriwake, S. Kitaoka
  • Organizer: 40th International Conference and Expo on Advanced Ceramics and Composites (ICACC16)
  • Place of Presentation: Daytona Beach, USA
  • Year and Date: 2016-01-24
  • Int'l Joint Research
• [Presentation] First-Principles Calculations of Point Defect Formation in Y2Ti2O7 Pyrochlore (2015)
  • Author(s): T. Ogawa, A. Kuwabara, C. A. J. Fisher, H. Moriwake, S. Kitaoka
  • Organizer: 2nd International Symposium on Frontiers in Materials Science (FMS2015)
  • Place of Presentation: Waseda, Japan
  • Year and Date: 2015-11-19
  • Int'l Joint Research
• [Presentation] Y2Ti2O7パイロクロア結晶中の点欠陥生成に関する第一原理計算 (2015)
  • Author(s): 小川貴史，桑原彰秀，クレイグ・フィッシャー，森分博紀，北岡諭
  • Organizer: 日本金属学会2015年秋期（第157回）講演大会
  • Place of Presentation: 九州大学 伊都キャンパス
  • Year and Date: 2015-09-17
• [Presentation] 第一原理計算によるYb シリケートの結合と電子状態の解析 (2015)
  • Author(s): 小川貴史，桑原彰秀，クレイグ・フィッシャー，森分博紀，北岡諭，吉矢真人
  • Organizer: 日本セラミックス協会第28回秋期シンプジウム
  • Place of Presentation: 富山大学五福キャンパス
  • Year and Date: 2015-09-16
• [Patent(Industrial Property Rights)] 膜及びそれを備える積層物 (2016)
  • Inventor(s): 松平恒昭、北岡諭、小川貴史、柴田直哉、幾原雄一
  • Industrial Property Rights Holder: 松平恒昭、北岡諭、小川貴史、柴田直哉、幾原雄一
  • Industrial Property Rights Type: 特許
  • Industrial Property Number: 2016-042718
  • Filing Date: 2016-03-04