The structural, electronic and mechanical properties of 𝜶�� and 𝜷�� phases in titanium using density functional theory

Abstract

In this paper, the structural, electronic and mechanical properties of 𝛼 and 𝛽 phases in titanium (Ti) with the space group of P63/mmc and Im3m were computed by using first-principles calculations through density functional theory (DFT) method. The Cambridge Serial Total Energy Package (CASTEP) code that is based on the Density Functional Theory (DFT), which uses a total energy plane-wave pseudopotential method, is carried out the calculation of the properties. The accuracy of the model was confirmed by comparing the data with other previous theoretical and experimental studies in the literature. Using the computational method, we obtain that GGA-PBE functional has close agreement in lattice parameters and volume for 𝛼 and 𝛽 phases. The phase stability of Ti gives stable structure in 𝛼 phases due to the lower energy obtained. The higher peak in DOS of 𝛽 phase shows that the 𝛽-Ti undergoes metallic characterized bond and 𝛼-Ti phase undergoes strong hybridization of covalent atom. Analyzing the mechanical constant of both phases of Ti, the elastic constants (Cij) for 𝛼 and 𝛽 phases Ti are calculated together with their related bulk modulus (B), shear modulus (G), Young’s modulus (E), Pugh’s ratio (B/G) and Poisson’s ratio (𝜈) in order to explore the mechanical behaviour of Ti. The result suggests that 𝛽 phase for Ti shows that it is mechanically stable for biomedical application due to the lower value of E.