A correct description of the interaction between solutes and interface is the prerequisite for an understanding of the evolution and growth kinetics of precipitate. In this study, we use the first-principles calculations to characterize the solute (Cr, Ti, and Y) behaviors at the TiO-precipitate/V-matrix interface in Vanadium (V) alloys. After obtaining the equilibrium interface structure, the formation heat and segregation energies for solutes (Cr, Ti, and Y) are studied in detail to obtain the site preference and segregation behaviors for sol...
