Abstract:
In this paper we develop interatomic potentials for simulation of titanium within the new approach [A.G. Lipnitskii and V.N. Saveliev, Comp. Mat. Sci. 121, 67-78 (2016)], which describes three-particle interactions more accurately in comparison with existing analogues. The developed potentials correctly describe the HCP, BCC and $С_{32}$ structures of Ti with the most energetically favorable structure of $С_{32}$ at 0 K in agreement with the “ab initio” calculations. They reproduce the experimental value of the melting point and predict vacancy mechanism of the self-diffusion in the HCP titanium. We generalize the new approach to the case of heterosystems and use this approach to describe the interatomic interactions in the Ti-V system. Ti-V potentials reproduce the “ab initio” enthalpies of formation and equilibrium volumes of 22 model structures with various concentrations of Ti and lattice parameters of the Ti-V struc- tures, established from experimental studies. The Ti-V potentials were used to calculate the binding energies of the complexes of titanium atoms with vacancies in the BCC lattice of vanadium. We analyzed the effect of formation of these complexes on the concentration of equilibrium vacancies in the vanadium alloyed with titanium at the example of V-5 at
Keywords:titanium, vanadium, interatomic potentials, point defects, enthalpy of formation, binding energy, lattice parameter, molecular dynamics.
