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KMID : 1059520130570010035
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Journal of the Korean Chemical Society
2013 Volume.57 No. 1 p.35 ~ p.39
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Bonding and Elastic Properties in Ti2AC (A = Ga or Tl)
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Kang Dae-Bok
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Abstract
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The chemical bonding and elastic properties of Ti2AC (A = Ga, Tl) have been investigated by means of extended Huckel 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.
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KEYWORD
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Electronic structure, Elastic properties, MAX phase
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