Molecular Cluster Approach to the Electronic Structure and the Bonding Mechanism for Impurity Carbon Atom in Titanium Metal and for Titanium Monocarbide

Hori, T.; Adachi, Hirohiko; Imoto, Shôsuke

doi:10.2320/matertrans1960.18.31

Cited by 19 publications

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“…[72][73][74][75][76][77][78][79][80] Besides, many calculations for TiC have been performed using band-structure method [23][24][25][26][27] and cluster method. [28][29][30][31][32][33][34][35][36] Total and partial DOS's of TiC in this paper are shown in Fig. 4͑a͒-4͑i͒.…”

Section: B Density Of States and Overlap Population Diagrammentioning

confidence: 99%

Chemical bonding in titanium-metalloid compounds

1999

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First-principles molecular-orbital calculations for titanium-metalloid compounds TiB, TiB 2 , TiC, Ti 2 N, TiN, TiO, TiO 2 , TiSi, TiSi 2 , TiP, TiS, and TiS 2 have been made by the use of discrete-variational X␣ method with model clusters composed of about 100 atoms. In order to compare the covalent bonding quantitatively among these compounds with different crystal structures, we used covalent bond density in which both the strength and the number of each type of the bonds in the compounds are taken into account. The covalent bond density represents the strength of the covalent bonding per unit volume irrespective of crystal structures. The dominant covalent bonding in the titanium compounds except for TiO is found to be the Ti-X bonding, which mainly arises from the interaction between Ti-3d-X-np and Ti-4p-X-np orbitals. Each compound exhibits a wide variety of chemical bondings depending upon its crystal structure and local coordinations. However, their total covalent bond density simply decreases and the ionic character increases with rising the atomic number of X atoms. The trend agrees with a simple expectation from the electronegativity differences between Ti and X.

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Section: B Density Of States and Overlap Population Diagrammentioning

confidence: 99%

Chemical bonding in titanium-metalloid compounds

1999

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“…The electronic structures of the group IV and group V transition-metal carbides with the rock-salt structure such as T i c and VC have been calculated by many investigations (Hori, Adachi and Imoto 1977, Johansson, Stefan, Shek and Christensen 1980, Zhukov et al 1988, Pai, Sathe and Marathe 1990, Haglund, Grimvall, Jarlborg and Guillermet 1991, Cottrell 1994 (Garba andJacobs 1989, Haglund and. Tight-binding calculation of a series of iron carbides was done by Cottrell (1993).…”

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confidence: 99%