Molecular Cluster Approach to Electronic State and Chemical Bonding in Metallic Materials

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Molecular orbital calculations of model clusters have been performed for various types of metallic materials by a discrete variational (DV) Xα method. The valence electronic state and the covalent bonding are studied in order to discuss the basic properties of transition metals and alloys. The interstitial impurity atoms such as hydrogen and carbon in the transition metals are investigated. The model cluster calculations for titanium and iron carbides are also carried out. The chemical bonding in the intermetallic compounds and the substitutional alloys are also discussed regarding the materials properties of practical alloys. The valence electronic state of metal is more or less reconstructed by alloying element. Although the covalent bonding is formed between the alloying atom and the surrounding metal atoms, the metal-metal bonding around the alloying atom is very important for discussion on the alloying effects.

収録刊行物

  • Materials transactions, JIM

    Materials transactions, JIM 38(6), 485-502, 1997-06

    社団法人 日本金属学会

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各種コード

  • NII論文ID(NAID)
    10002452760
  • NII書誌ID(NCID)
    AA10699969
  • 本文言語コード
    ENG
  • 資料種別
    REV
  • ISSN
    09161821
  • NDL 記事登録ID
    4251920
  • NDL 雑誌分類
    ZP41(科学技術--金属工学・鉱山工学)
  • NDL 請求記号
    Z53-J286
  • データ提供元
    CJP書誌  CJP引用  NDL  J-STAGE 
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