Elastic and Electronic Properties of Point Defects in Titanium Carbide 


Vol. 57,  No. 6, pp. 677-683, Dec.  2013
10.5012/jkcs.2013.57.6.677


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  Abstract

A theoretical study of the electronic structures of TiC1-x and Ti1-xWxC (x = 0, 0.25) is presented. The density of states and crystal orbital overlap population calculations were used to interpret variations of elastic properties induced by carbon vacancies and alloying substitutions. Our results show why the introduction of vacancies into TiC reduces bulk moduli, while W substitution at a Ti site increases the elastic modulus. The effect of the point defects on the bonding in TiC is investigated by means of extended Huckel tight-binding band calculations.

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  Cite this article

[IEEE Style]

D. B. Kang, "Elastic and Electronic Properties of Point Defects in Titanium Carbide," Journal of the Korean Chemical Society, vol. 57, no. 6, pp. 677-683, 2013. DOI: 10.5012/jkcs.2013.57.6.677.

[ACM Style]

Dae Bok Kang. 2013. Elastic and Electronic Properties of Point Defects in Titanium Carbide. Journal of the Korean Chemical Society, 57, 6, (2013), 677-683. DOI: 10.5012/jkcs.2013.57.6.677.

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ISSN(Print) 1017-2548
ISSN(Online) 2234-8530