Molecular Cluster Approach to Electronic State and Chemical Bonding in Metallic Materials
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- Adachi Hirohiko
- Department of Materials Science and Engineering, Kyoto University
書誌事項
- タイトル別名
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- Molecular Cluster Approach to Electroni
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説明
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
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- Materials Transactions, JIM
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Materials Transactions, JIM 38 (6), 485-502, 1997
社団法人 日本金属学会
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キーワード
詳細情報 詳細情報について
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- CRID
- 1390001204247926400
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- NII論文ID
- 10002452760
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- NII書誌ID
- AA10699969
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- COI
- 1:CAS:528:DyaK2sXlt1GgtrY%3D
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- ISSN
- 2432471X
- 09161821
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- NDL書誌ID
- 4251920
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
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- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可