Development of an Al rich Ti–Al alloy with better ductility

Abstract

In this work, structural and mechanical properties of Ti–56Al–4Zr–2Nb (wt.%) alloy have been investigated by first-principles calculations based on density functional theory and experimentally. Theoretical studies have been performed with the crystal structures created with the Virtual crystal approximation approach. Ti–56Al–4Zr–2Nb (wt.%) alloy have been synthesized first time by vacuum induction melting. The phases in the microstructure were examined by scanning electron microscopy and X-Ray diffraction. Simulated alloy is found as mechanically stable by first-principles calculations. Elastic modulus and hardness results of theoretical and experimental studies are in good agreement with each other, and acceptable difference shows the reliability and success of the theoretical results in this study. Ti–56Al–4Zr–2Nb (wt.%) alloy is suggested as a promising new Ti–Al alloy for industrial applications.