An investigation of an α-phase Ti–xTc alloy from a mechanical and thermodynamic properties

Abstract

In this paper, we have carried out a computational investigation of electronic, mechanical, and thermodynamic characteristics of the phase of αTi–xTc utilizing the density functional theory (DFT) implemented in the quantum espresso code. We applied the exchange and correlation functions in the Perdew–Burke–Ernzerhof generalized gradient approximation (GGA). We have substituted a Tc atom for the x% of Ti atoms using a virtual crystal approximation (VCA), since it has been successfully employed in several doped materials. Our structural findings are in strong accord with the existing experimental and theoretical data regarding titanium's pure structure. For the electronic computations, we have estimated the band structure and the density of states (DOS). Our findings show that each compound is stable, metallic, and conforms to the stability criteria. In terms of elastic characteristics, we found that Ti–10Tc has Young's modulus of 58.45, which is comparable to Young's modulus of human bone (10–30 GPa). Exception of C₁₂, C₁₃, Poisson's ratio, anisotropy, and B/G ratio, all estimated properties of the alloys declined as the Tc concentration increased. In addition, every material under investigation exhibited ductility, necessitating the determination of Young's modulus values for additional applications. Designers can use these studies to produce alternative low-modulus alloys for biomedical purposes.

Graphical abstract