The influence of transition metal solutes on the dissolution and diffusion of oxygen in tungsten

摘要: Abstract First-principles calculations are applied to perform a systematic study on the interaction between transition metal (TM) solutes and oxygen in tungsten. The interactions all considered TM attractive, which can be understood by combination of elastic electronic interactions. Based results solute-oxygen interaction, influences dissolution diffusion estimated. We found that Mo, Re Os show weak while Ti, V, Cr, Zr, Hf significantly increase solubility reduce diffusivity. Furthermore, we explored synergistic effect among solutes, vacancy oxygen. early enhance trapping vacancy, late little effects vacancy-oxygen interaction. Meanwhile, stability solute-vacancy pairs especially for case Ti V. Our calculation agreement with recent experimental results, provide necessary input parameters subsequent multiscale studies atomic processes involved oxidation.