LAUSR

Abstract A comparative study of 3d (Cr, Mn, Cu, Zn), 4d (Zr, Nb, Mo) and 5d (Hf, W, Re) transition metals effect with a concentration x = 12.5 at % on γ-TiAl based alloys' structural, elastic, electronic and optical behaviors was carried out using the density functional theory (DFT) within the generalized gradient approximation framework. The site preference, elastic constants, bulk modulus, shear modulus, Young's modulus, hardness, Poisson's ratio, Cauchy pressures, B/G ratio, and melting temperature are systematically presented. From the present work, it can be noted that alloying with Cu, Zn, Mo, W, Re can better improve γ-TiAl ductility and our systems performance, while Zr, Nb, Hf still leave the brittle behavior with x = 12.5 at % doping concentration. However, it was found that Cr and Mn doping elements show a good hardness with appreciable ductility compared with the other systems. The electronic and optical behaviors were also discussed and evaluated to provide a deep insight regarding their trends. Finally, the combination of DFT calculations and data mining tools is very useful to classify the brittle/ductile systems and explore the correlations among alloy properties under study.