First principles study of structural, electronic, mechanical and thermal properties of A15 intermetallic compounds Ti3X (X=Au, Pt, Ir)

The structural, electronic, elastic, mechanical and thermal properties of Ti3Au, Ti3Pt and Ti3Ir intermetallic compounds crystallizing in A15 structure have been studied using density functional theory within generalized gradient approximation (GGA) for the exchange correlation potential. Elastic properties such as Young's modulus (E), rigidity modulus (G), bulk modulus (B), Poisson's ratio (σ) and elastic anisotropic factor (A) have been calculated. From the present study it is noted that Ti3Ir is the hardest compound among the three materials studied due to its larger bulk modulus. Also, it is more ductile in nature.