Molecular cluster approach to electronic state and chemical bonding in metallic materials
Molecular cluster approach to electronic state and chemical bonding in metallic materials
复制标题
金属材料中电子态和化学键合的分子簇方法
DOI：
10.2320/matertrans1989.38.485
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发表时间：
1997
期刊：
影响因子：
--
通讯作者：
H. Adachi
中科院分区：
文献类型：
--
作者：
H. Adachi
用离散变分(DV)Xα方法对不同类型的金属材料进行了模型团簇的分子轨道计算。通过对价电子态和共价键的研究，探讨了过渡金属及其合金的基本性质。研究了过渡金属中的间隙杂质原子，如氢和碳。并对钛碳化物和铁碳化物进行了模型簇计算。结合实际合金的材料性能，讨论了金属间化合物和代位合金中的化学键。合金化元素或多或少地重构了金属的价电子态。虽然合金化原子和周围的金属原子之间形成了共价键，但合金化原子周围的金属-金属键对于合金化效应的讨论是非常重要的。
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.