Ab initio Study of the Structure, Elastic, and Electronic Properties of Ti3(Al1-nSin)C2 Layered Ternary Compounds

Abstract

Abstract The MAX phase materials such as layered ternary carbides that simultaneously exhibit characteristics of metallic and ceramic materials have received substantial interest in recent years. Here, we present a systematic investigation of the electronic, structural stabilities, and elastic properties of Ti3(Al1-nSin)C2 (n = 0,1) MAX phase materials using the ab initio method via a plane-wave pseudopotential approach within generalized-gradient-approximations. The computed electronic band structures and projected density of states show that both Ti3SiC2 and Ti3AlC2 are metallic materials with a high density of states at the Fermi level emanating mainly from Ti-3d. Using the calculated elastic constants, the mechanical stability of the compounds was confirmed following the Born stability criteria for hexagonal structures. The Cauchy pressure and the Pugh’s ratio values establish the brittle nature of the Ti3SiC2 and Ti3AlC2 MAX phase materials. Due to their intriguing physical properties, these materials are expected to be suitable for applications such as thermal shock refractories and electrical contact coatings.