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分子軌道法による水素吸蔵合金の水素占有サイトの解析とそれに基づく合理的材料設計

Research Project

Project/Area Number 12750620
Research Category

Grant-in-Aid for Encouragement of Young Scientists (A)

Allocation TypeSingle-year Grants
Research Field Structural/Functional materials
Research InstitutionNagoya University

Principal Investigator

湯川 宏  名古屋大学, 工学研究科, 助手 (50293676)

Project Period (FY) 2000 – 2001
Project Status Completed (Fiscal Year 2001)
Budget Amount *help
¥2,300,000 (Direct Cost: ¥2,300,000)
Fiscal Year 2001: ¥800,000 (Direct Cost: ¥800,000)
Fiscal Year 2000: ¥1,500,000 (Direct Cost: ¥1,500,000)
Keywords水素吸蔵合金 / 水素化物安定性 / バナジウム合金 / 合金効果 / 量子材料設計 / 分子軌道法 / 電子状態 / クラスター法 / 合金設計
Research Abstract

バナジウムは、水素化によって適度な安定性を持つγ相(VH_2)と、非常に安定なβ相(V_2H,VH)を形成することが知られている。昨年度は、γ相の安定性に対する合金効果の測定と、β相の電子状態の解析を行ってきた。本年度は、種々の合金元素を添加したバナジウム合金について、低水素圧領域でのPCT(圧力-組成-等温)測定を行い、バナジウム水素化物β相(V_2H,VH)の安定性に及ぼす合金元素の影響を系統的に調べた。PCT測定は、濃淡電池型水素圧力センサーを備えた中・低水素圧用PCT装置を用いて電気化学的な方法で行った。
低水素圧領域でのPCT測定により、β相(V_2H,VH)の安定性に及ぼす合金元素の影響を初めて明らかにした。さらに、V_2Hの安定性は、合金元素の添加量にほぼ対応して変化することを明らかにした。また、V_2H相およびVH相の安定性は、添加する合金元素の種類によって、周期表に従って単調に変化することを明らかにした。一方、合金元素による安定性の変化の度合いは、V_2H相とVH相ではやや異なることがわかった。この結果、V-Ti-M3元系合金において、V_2Hの不安定化により相対的にVHが安定化したようにみえる場合もあることが示唆される。実際、V-Ti-Cr合金やV-Ti-Mn合金において、これらの現象が見いだされた。
これら一連の結果に基づいて、バナジウム水素化物の安定性を制御した高容量水素吸蔵合金の最適合金組成について検討を行った。

Report

(2 results)
  • 2001 Annual Research Report
  • 2000 Annual Research Report
  • Research Products

    (17 results)

All Other

All Publications (17 results)

  • [Publications] H.Yukawa: "Characteristics of electronic structures in hydrogen storage alloys"Advances in Quantum Chemistry. 37. 193-212 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Yukawa: "Compositional dependence of phase stability of hydrides formed in vanadium alloys"2nd International Symposium on New Protium Function in Materials. 85-88 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Yukawa: "Alloying effects on the stability of vanadium hydrides, V_2H, VH and VH_2"The 4th Pacific Rim International Conference on Advanced Materials and Processing. 513-516 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] 湯川 宏: "バナジウム水素化物V_2Hの安定性と水素の局所電子状態"DV-X_α研究協会会報. 14. 45-49 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] M.Morinaga: "Phase stability of intermetallic compounds"Advanced Engineering Materials. 3. 381-385 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] M.Morinaga: "Local electronic structures and chemical bonding in hydrogen storage alloys"The 4th Pacific Rim International Conference on Advanced Materials and Processing. 611-614 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Yukawa: "Alloying effects on the stability of vanadium hydrides"Journal of Alloys and Compounds. 330-332. 105-109 (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] M.Morinaga: "Roles of constituent elements and design of hydrogen storage alloys"Journal of Alloys and Compounds. 330-332. 20-24 (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] T.Nambu: "Correlation between electronic structure and phase stability of metal hydrides"Journal of Alloys and Compounds. 330-332. 318-322 (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Yukawa: "Alloying effects on the hydriding properties of vanadium at low hydrogen pressures"Journal of Alloys and Compounds. (印刷中).

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Yukawa: "Local electronic structures of hydrogen and phase stability of vanadium hydride, V_2H"Advances in Quantum Chemistry. (印刷中).

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Yukawa: "Characteristics of Electronic Structures in Hydrogen Storage Alloys"Advances in Quantum Chemistry. 37. 193-212 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Yukawa: "Design of Hydrogen Storage Alloys in View of Chemical Bond Between Atoms"Solar Energy Materials & Solar Cells. 62. 75-80 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] 湯川宏: "水素修飾による局在量子構造と合金設計"まてりあ. 39. 571-574 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] M.Morinaga: "Characteristics of Metal-Hydrogen Interaction in Hydrogen Storage Alloys"Acta Metal.SINICA. 13. 593-599 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Yukawa: "Alloying Effects on the Stability of Vanadium Hydrides"J.Alloys and Compounds. (印刷中).

    • Related Report
      2000 Annual Research Report
  • [Publications] M.Morinaga: "Roles of Constituent Elements and Design of Hydrogen Storage Alloys"J.Alloys and Compounds. (印刷中).

    • Related Report
      2000 Annual Research Report

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Published: 2000-04-01   Modified: 2016-04-21  

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