Regular Article - Computational Methods
A first-principles study for the elastic and mechanical properties of Ti64, Ti6242 and Ti6246 alloys
Department of Physics, Ankara Hacı Bayram Veli University, 06900, Ankara, Turkey
2 Department of Physics, Gazi University, 06500, Ankara, Turkey
Accepted: 20 October 2021
Published online: 11 November 2021
First-principles density functional theory (DFT) study calculations were performed for various elastic and mechanical properties of Ti64, Ti6242 and Ti6246 alloys. Generalized gradient approximation and the Perdew–Burke–Ernzerhof scheme of DFT were employed to present calculations together with virtual crystal approximation. All of the investigated alloys were found to be in ductile mechanical behavior. Also, machinability indexes of the concerned alloys were calculated and compared. Further, computed Vickers hardness values were determined to be in the range of Ti6242>Ti64>Ti6246. Obtained results for several elastic parameters, in particular for shear modulus (G) and Young’s modulus (E) compare well the former experimental findings.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021