Solid solution mechanism and thermodynamic properties of Ti–Re alloy system: Experiment and theory

Abstract: Button ingots of Ti100−x Re x (x =4.26, 13.87, 27.78, 47.48 and 73.88at.%) alloy samples were prepared by an arc melting method. The analyses of X-ray diffraction (XRD) patterns were used to estimate the lattice parameter of β-Ti, the results indicated that the lattice constant of β-Ti decreased with increasing Re content. The solid solution mechanism for Re atoms in β-Ti lattice is studied by molecular dynamics (MD) and the first-principles, the simulation results showed that Re atoms in β-Ti lattice should occupy the substitute sites, not the interstice sites. Moreover, the thermodynamic data, such as the formation enthalpies of disordered solid solutions and intermetallic compounds and the lattice parameters for Ti–Re alloy were also calculated with a modified analytic embedded atom method (EAM) and the first-principles. [Copyright &y& Elsevier]