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

Abstract

Abstract The structural, electronic, elastic, mechanical and thermal properties of Ti 3 Au, Ti 3 Pt and Ti 3 Ir 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 Ti 3 Ir is the hardest compound among the three materials studied due to its larger bulk modulus. Also, it is more ductile in nature.