Atomistic Investigation of Stability and Segregation of Alphagenic and Betagenic Solutes in Hexagonal Titanium

This research work focuses on the atomic study of hexagonal titanium (Ti) in order to estimate the relative accuracy of DFT (Density Functional Theory) and Molecular Statics (MS) approaches to better understand the interactions between solute atoms and twins. Four twins (2 tensile twins and 2 compressive twins) were modeled and then doped with the following elements: hydrogen, oxygen, nitrogen, aluminum and vanadium (H, O, N, Al, V). The formation energies of the twins as well as the segregation energies of the solute atoms were calculated to better predict the concentration heterogeneities of these elements in the material and their possible influence on local mechanical properties.