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

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  • Molecular Cluster Approach to Electroni

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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.

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