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

Journal of the Korean Chemical Society

Dae Bok Kang¹ 

关键词: Electronic structure;    Elastic properties;    MAX phase;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown