Theoretical Characterization of Heterointerfaces in Thin Films

• Project/Area Number: 22560680
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Inorganic materials/Physical properties
• Research Institution: Japan Fine Ceramics Center
• Principal Investigator: FISHER Craig 一般財団法人ファインセラミックスセンター, ナノ構造研究所, 上級研究員 (80524925)
• Project Period (FY): 2010 – 2012
• Project Status: Completed (Fiscal Year 2012)
• Budget Amount: ¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000); Fiscal Year 2012: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000); Fiscal Year 2011: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000); Fiscal Year 2010: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
• Keywords: イオン拡散 / 欠陥構造 / 電子状態 / 異相界面 / 粒界 / 表面 / 酸化物 / エネルギー材料 / 理論計算 / 第一原理計算 / 酸化物薄膜 / 酸素イオン伝導性 / 超伝導体 / ペロブスカイト型酸化物

Research Abstract

Advanced theoretical methods were used to examine the important effect of heterointerfaces on materials used in energy devices. Focus was directed towards interfaces between two oxides as few examples of such studies exist in the literature. Interfaces including grain boundaries, surfaces and heterointerfaces in a number of thin film systems were examined. The effects of strain at the interface were shown to be particularly important. In addition to providing insights into materials structures and properties, this study has provided an important basis for developing efficient methods for systematically studying heterointerfaces of complex oxides.

Research Products

• [Journal Article] Domain Formation in Anatase TiO_2 Thin Films on LaAlO_3 Substrates (2012)
  • Author(s): Shijian Zheng, Craig A. J. Fisher, Takeharu Kato, Yuki Nagao, Hiromichi Ohta, Yuichi Ikuhara
  • Journal Title: Appl. Phys. Lett. Volume: 101
  • Peer Reviewed
• [Journal Article] Domain formation in anatase TiO2 thin films on LaAlO3 substrates (2012)
  • Author(s): SJ. Zheng, CAJ. Fisher, T. Kato, Y. Nagao, H. Ohta, Y. Ikuhara
  • Journal Title: Applied Physics Letters Volume: 101[19] Issue: 19 Pages: 191602-191602
  • DOI: 10.1063/1.4766338
  • Peer Reviewed
• [Journal Article] Computer Simulation of Coherent BaZrO_3/MgO Interfaces (2011)
  • Author(s): Craig A. J. Fisher, Akihide Kuwabara, Hiroki Moriwake
  • Journal Title: J. Ceram. Soc. Jpn. Volume: 119 Pages: 861-866
  • Peer Reviewed
• [Journal Article] Computer Simulation of Coherent BaZrO_3/MgO Interfaces (2011)
  • Author(s): Craig Fisher, Akihide Kuwabara, Hiroki Moriwake
  • Journal Title: Journal of the Ceramic Society of Japan Volume: 119 Pages: 861-866
  • Peer Reviewed
• [Presentation] Atomic Level Investigations of Interfaces of Lithium Ion Battery Cathode Materials (2013)
  • Author(s): C. A. J. Fisher, S. Zheng, R. Huang, T. Ogawa, A. Kuwabara, H. Moriwake, M. S. Islam, Y. Ikuhara
  • Organizer: Munich Battery Discussions : Lifetime and Ageing of Battery Materials and Systems
  • Place of Presentation: ドイツ, ガーヒング
  • Year and Date: 2013-03-14
• [Presentation] Atomic Level Investigations of Interfaces of Lithium Ion Battery Cathode Materials (2013)
  • Author(s): C. A. J. Fisher
  • Organizer: Munich Battery Discussions: Lifetime and Ageing of Battery Materials and Systems
  • Place of Presentation: ドイツ、ミュンヘン
  • Invited
• [Presentation] Heterogeneous Interfaces in YBCO Thin Film Superconductors (2012)
  • Author(s): C.A.J.Fisher, Y.Sugawara, T.Kato, A.Kuwabara, H.Moriwake
  • Organizer: Zing Conference on Solid State Chemistry
  • Place of Presentation: スペイン、ランザロテ
  • Year and Date: 2012-02-25
• [Presentation] Defects, Dopants and Ion Conductivity in A^<3+>B^<3+>O_3 Perovskite Oxides : A Systematic Comparison (2012)
  • Author(s): Craig Fisher, Akihide Kuwabara, Hiroki Moriwake
  • Organizer: Zing Conference on Solid State Chemistry
  • Place of Presentation: スペイン、ランザロテ
  • Year and Date: 2012-02-25
• [Presentation] Modeling of Oxide Interfaces (2012)
  • Author(s): C. A. J. Fisher, A. Kuwabara, H. Moriwake, H. Oki, Y. Ikuhara
  • Organizer: 36th International Conference and Expo on Advanced Ceramics and Composites (ICACC2012)
  • Place of Presentation: 米国, デイトナビーチ
  • Year and Date: 2012-01-24
• [Presentation] Modeling of Oxide Interfaces (2012)
  • Author(s): C.A.J.Fisher, A.Kuwabara, H.Moriwake, H.Oki, Y.Ikuhara
  • Organizer: 36th International Conference and Expo on Advaneed Ceramics and Composites (ICACC2012)
  • Place of Presentation: 米国、デイトナビーチ
  • Year and Date: 2012-01-24
• [Presentation] Lithium Battery Cathode Material Li2MnSiO4: Surface Structures and Properties (2012)
  • Author(s): C. A. J. Fisher
  • Organizer: 13th Asian Conference on Solid State Ionics (ACSSI-2012)
  • Place of Presentation: 仙台
• [Presentation] Surface Structures of Li2MnSiO4 and Their Effect on Li Ion Migration (2012)
  • Author(s): C. A. J. Fisher
  • Organizer: 63rd Annual Meeting of the International Society of Electrochemistry (ISE-2012)
  • Place of Presentation: チェコ、プラハ
• [Presentation] Surfaces of Lithium Ion Battery Cathode Materials LiCoO2, LiFePO4 and Li2MnSiO4 (2012)
  • Author(s): C. A. J. Fisher
  • Organizer: 7th General Meeting of the Asian Consortium on Computational Materials Science (ACCMS)
  • Place of Presentation: 仙台
• [Presentation] Surface Structures of Three Polymorphs of Lithium-Ion Battery Cathode Material Li2MnSiO4 (2012)
  • Author(s): C. A. J. Fisher
  • Organizer: International Conference on Electronic Materials (IUMRS-ICEM) 2012
  • Place of Presentation: 横浜
• [Presentation] 原子レベルによるBaZrO_3/MgO異相界面の構造・特性 (2011)
  • Author(s): クレイグ・フィッシャー, 桑原彰秀, 森分博紀
  • Organizer: 第21回日本MRS学術シンポジウム
  • Place of Presentation: 横浜市
  • Year and Date: 2011-12-19
• [Presentation] 原子レベルによるBaZrO_3/MgO異相界面の構造・特性 (2011)
  • Author(s): クレイグ・フィッシャー、桑原彰秀、森分博紀
  • Organizer: 第21回日本MRS学術シンポジウム
  • Place of Presentation: 横浜市開港記念会館
  • Year and Date: 2011-12-19
• [Presentation] A^<3+>B^<3+>O_3型ペロブスカイトにおける点欠陥およびイオン拡散 (2010)
  • Author(s): クレイグ・フィッシャー、桑原彰秀、森分博紀
  • Organizer: 第20回日本MRS学術シンポジウム
  • Place of Presentation: 横浜市開港記念会館
  • Year and Date: 2010-12-20
• [Presentation] A^<3+>B^<3+>O_3ペロブスカイト型酸化物における酸素イオン拡散の理論計算 (2010)
  • Author(s): クレイグ・フィッシャー、桑原彰秀、森分博紀
  • Organizer: 第36回固体イオニクス討論会
  • Place of Presentation: 仙台市情報・産業プラザ
  • Year and Date: 2010-11-24
• [Presentation] Atomistic Simulation of MgO/BaZrO_3 Heterointerfaces (2010)
  • Author(s): Craig Fisher, Akihide Kuwabara, Hiroki Moriwake
  • Organizer: 3rd International Congress on Ceramics (ICC3)
  • Place of Presentation: グランドキューブ大阪
  • Year and Date: 2010-11-16
• [Presentation] Systematic Comparison of Ionic Conductivities in Perovskites A^<3+>B^<3+>O_3 (2010)
  • Author(s): Craig Fisher
  • Organizer: 2010 Spring Meeting of the European Materials Research Society
  • Place of Presentation: フランス、ストラスブルグ
  • Year and Date: 2010-07-07
• [Book] "Energy Materials: Lithium Ion Batteries", in Computational Approaches to Energy Materials, 1st ed., A. Walsh, A. A. Sokol and C. R. A. Catlow (eds) (2013)
  • Author(s): M. Saiful Islam and Craig A. J. Fisher
  • Publisher: John Wiley & Sons, Ltd.
• [Remarks] Symposium D-5 "Advanced Computational and Materials Science", International Union of Materials Research Societies-International Conference on Electronic Materials (IUMRS-ICEM2012), 横浜市, 2012年
• [Remarks] セッションH「計算機シミュレーションによる格子欠陥やナノ構造の解明 : 新規材料創製を目指して」,第21回日本MRS学術シンポジウム,横浜市,2011年.
• [Remarks] セッションI「計算機シミュレーションによる格子欠陥やナノ構造の解明 : 新規材料創製を目指して」第20回日本MRS学術シンポジウム,横浜市,2010年.