A Theoretical Study on Structural and Elastic Properties of Ti3Al

The structural and elastic properties of Ti3Al compound were investigated using the generalized gradient approximation (GGA) with ab initio method based on density functional theory (DFT). The independent elastic constantsof Ti3Al compound were calculated and the results show that Ti3Al compound is mechanically stable. Some polycrystalline quantities such as the lattice constant, elastic constants, bulk and shear modulus, Young’s modulus, and Poisson’s ratio of Ti3Al compound were derived from calculatedelastic constants. The obtained results were compared with the existing experimental and other theoretical data