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Quantum Chemical Study on the Interstitial Impurities in Metals and Alloys

Research Project

Project/Area Number 05452275
Research Category

Grant-in-Aid for General Scientific Research (B)

Allocation TypeSingle-year Grants
Research Field Physical properties of metals
Research InstitutionKYOTO UNIVERSITY

Principal Investigator

ADACHI Hirohiko  Kyoto University Faculty of Engineering, Professor, 工学部, 教授 (60029105)

Co-Investigator(Kenkyū-buntansha) NUMAKURA Hiroshi  Faculty of Engineering, Associate Professor, 工学部, 助手 (40189353)
SHIRAI Yasuharu  Faculty of Engineering, Associate Professor, 工学部, 助教授 (20154354)
NARITA Nobutaka  Faculty of Engineering, Associate Professor, 工学部, 助教授 (10026213)
Project Period (FY) 1993 – 1994
Project Status Completed (Fiscal Year 1994)
Budget Amount *help
¥6,100,000 (Direct Cost: ¥6,100,000)
Fiscal Year 1994: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 1993: ¥5,200,000 (Direct Cost: ¥5,200,000)
KeywordsInterstitial impurity / DV-Xa method / electronic structure / chemical bonding / cluster model
Research Abstract

First priciples molecular orbital calculations using DV-Xa method have been performed on model clusters of metals and alloys containing interstitial impurities, i.e., hydrogen, helium, carbon, nitrogen and oxygen. In iron, the sum of overlap populations over the whole cluster showed maximum values when the bond-length of H-Fe and was increased by 20% at O-site, and 10% at Tsite.respectively ; They imply these amounts of lattice distortion.
Effects of solute atoms for the stability of the interstitial impurities were pursued in a similar manner.
In parallel to these studies. 1) positron lifetime study of some metals and intermetallic compounds and 2) theoretical calculations of electron energy-loss near edge structures have been made.

Report

(3 results)
  • 1994 Annual Research Report   Final Research Report Summary
  • 1993 Annual Research Report
  • Research Products

    (16 results)

All Other

All Publications (16 results)

  • [Publications] H.Adachi: ""Electronic State and Covalency in NaCl-Type Alkali Halide Crystals"" J.Phys.Soc.Jpn.vol.62. 3965-3973 (1993)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] N.Narita: ""Interactions of a Crack with Crystal Defects and Their Effect on Crack Extension"" Strength of materials ed.by Oikawa et al.The Japan Inst.Metals,. 403-406 (1994)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] N.Narita: ""Crack-Impurity Interactions and Their Role in the Embrittlement of Fe alloy Crystals Charged with Light Element"21GC03:Materials Science and Engineering22GD03:A176" 203-209 (1994)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] I.Tanaka: ""Calculation of Electron Energy-Loss Near Edge Structures Using a Model Cluster of MgO"" Solid State Commun.vol.93. 533-536 (1995)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] H.Numakura,: ""Calculation of the Strength of Snoek Relaxation in Dilute Ternary Bcc Alloys"" Acta Metallurgica et Materialia. vol.43,no.2. 705-714 (1995)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] H.Numakura: ""Mechanical Relaxation Due to Hydrogen-Solute Complexes in Dilute Ni-Ti-Halloys"" Acta Metallurgica et Materialia. vol.43(in press). (1995)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] H.Adachi: ""Electronic State and Covalency in NaCl-Type Alkali Halide Crystals"" J.Phys.Soc.Jpn.vol.62. 3965-3973 (1993)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] N.Narita: ""Interactions of a Crack with Crystal Defects and Their Effect on Crack Extension"" Strength of Materials ed.by Oikawa et al., The Japan Inst.Matals. 403-406 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] N.Narita: ""Crack-Impurity Interactions and Their Role in the Embrittlement of Fe alloy Crystals Charged with Light Elements"" Materials Science and Engineering. A176. 203-209 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] I.Tanaka: ""Calculation of Electron Energy-Loss Near Edge Structures Using a Model Cluster of MgO"" Solid State Commun.vol.93. 553-536 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] H.Numakura: ""Calcutlation of the Strength of Snoek Relaxation in Dilute Temary Bcc Alloys"" Acta Metallurgica et Materialia. vol.43, no.2. 705-714 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] H.Numakura: ""Mechanical Relaxation Due to Hydrogen-Solute Complexes in Dilute Ni-Ti-Halloys"" Acta Metallurgica et Materialia. vol.43 (in press.). (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] Y.Shirai: ""Vacancies and Their Properties in L12A/67Mn8Ti25 Studied by Positron Lifetime Spectroscopy"" Intermetallics. vol.2. 221-224 (1994)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] Y.Shirai: ""Construction and Performance of a Slow Positron Beam Guided by an Increasing Magnetic Field"" Applied Surface Science. vol.85. 138-142 (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] Y.Shirai: ""Positron Lifetime Study of Vacancies in CoSi_2"" Materials Science Forum. (in Press.). (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary
  • [Publications] Y.Shirai: ""Radiation Damage and the Recovery of Neutron-Irradiated TiAl"" Intermetallics. (in press.). (1995)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      1994 Final Research Report Summary

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Published: 1993-04-01   Modified: 2016-04-21  

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