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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 57, Number 1
JKCSEZ 57(1)
February 20, 2013 

 
Title
Bonding and Elastic Properties in Ti2AC (A = Ga or Tl)
Author
Dae Bok Kang*
Keywords
Electronic structure, Elastic properties, MAX phase
Abstract
The chemical bonding and elastic properties of Ti2AC (A = Ga, Tl) have been investigated by means of extended Hückel tight-binding band structure calculations. The bulk modulus of Ti2AC 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 Ti2GaC are stronger than Ti-Tl bonds in Ti2TlC.
Page
35 - 39
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