Investigation of the mechanism of vacancy formation in hydrogen storage alloys

2008 Fiscal Year Final Research Report

• Project/Area Number: 19560703
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Structural/Functional materials
• Research Institution: Osaka University
• Principal Investigator: MIZUNO Masataka Osaka University, 大学院・工学研究科, 助教 (50324801)
• Project Period (FY): 2007 – 2008
• Keywords: 水素吸蔵 / 金属物性 / 格子欠陥

Research Abstract

代表的な水素吸蔵合金であるLaNi5について、水素吸蔵・放出過程における空孔の安定性を第一原理計算により評価した。その結果、水素吸蔵過程ではLaNi5水素化物のNi空孔の形成エネルギーがゼロに近い値になり空孔が安定化することが分かった。また、水素放出過程では空孔が水素をトラップすることにより空孔形成エネルギーが低下して、空孔が安定化することが明らかとなった

Research Products

• [Journal Article] First-principles study of vacancy formation in LaNi5 (2008)
  • Author(s): Masataka Mizuno, Hideki Araki, Yasuharu Shirai
  • Journal Title: Journalof Physics : Condensed Matter 20 Pages: 275232
  • Peer Reviewed
• [Journal Article] Investigation of lattice defects in LaNi5 by positron annihilation spectroscopy and first-principles calculations
  • Author(s): Masataka Mizun,Hideki Araki, Yasuharu Shirai
  • Journal Title: International Journal of Quantum Chemistry (印刷中)
  • Peer Reviewed
• [Journal Article] Effect of hydrogen on stability of vacancy in LaNi5
  • Author(s): Masataka Mizun, Hideki Araki, Yasuharu Shirai
  • Journal Title: Journal of Physics : Conference Series (印刷中)
  • Peer Reviewed
• [Presentation] LaNi5の水素吸放出過程における原子空孔の安定性の評価 (2009)
  • Author(s): 水野正隆
  • Organizer: 日本金属学会秋期大会
  • Place of Presentation: 東京工業大学
  • Year and Date: 2009-03-28
• [Presentation] Investigation of lattice defects in hydrogen storage materials by positron annihilation spectroscopy and first-principles CalCUIations Investigation of lattice defects in hydrogen storage materials by positron annihilation spectroscopy and first-principles CalCUIations (2008)
  • Author(s): Masataka Mizuno
  • Organizer: International Conference on Advanced Structural and Functional Materials Design 2008
  • Place of Presentation: 0saka, Japan
  • Year and Date: 2008-11-11
• [Presentation] Investigation of lattice defects by positron annihilation spectroscopy and first-principles calculations Investigation of lattice defects by positron annihilation spectroscopy and first-principles calculations (2008)
  • Author(s): Masataka Mizuno
  • Organizer: The 5th International Workshopon DV-X
  • Place of Presentation: Himeji, Japan
  • Year and Date: 2008-08-06
• [Presentation] LaNi5の水素化過程における空孔の安定性に関する第一原理計算 (2008)
  • Author(s): 水野正隆
  • Organizer: 日本物理学会第63回年次大会
  • Place of Presentation: 近畿大学
  • Year and Date: 2008-03-23
• [Presentation] LaNi5における空孔の安定性と水素トラップ能に関する第一原理計算 (2007)
  • Author(s): 水野正隆
  • Organizer: 日本物理学会第62回年次大会
  • Place of Presentation: 北海道大学
  • Year and Date: 2007-09-24