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http://dx.doi.org/10.5012/jkcs.2013.57.1.35

Bonding and Elastic Properties in Ti2AC (A = Ga or Tl)  

Kang, Dae-Bok (Department of Chemistry, Kyungsung University)
Publication Information
Journal of the Korean Chemical Society / v.57, no.1, 2013 , pp. 35-39 More about this Journal
Abstract
The chemical bonding and elastic properties of $Ti_2AC$ (A = Ga, Tl) have been investigated by means of extended H$\ddot{u}$ckel tight-binding band structure calculations. The bulk modulus of $Ti_2AC$ decreases as Ga is replaced with Tl at the A sites. This can be understood by considering the relative strength of Ti-A bonds resulting from the different atomic size of 3A-group elements. The analysis of the projected density of states (PDOS) and the crystal orbital overlap population (COOP) for the respective phases shows that Ti-Ga bonds in $Ti_2GaC$ are stronger than Ti-Tl bonds in $Ti_2TlC$.
Keywords
Electronic structure; Elastic properties; MAX phase;
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