First-principles investigation on dissolution and diffusion of oxygen in tungsten

摘要: Abstract Using a first-principles method, we have investigated dissolution and diffusion properties of oxygen (O) in tungsten (W). Single O atom prefers to occupy the tetrahedral interstitial site (TIS). Two atoms are attractive tend be paired up at two neighboring TIS with distance 0.228 nm large binding energy 1.60 eV, which indicates strong tendency clustering W. is preferred diffuse between most nearest barrier 0.17 eV. By estimation pre-exponential factor according an empirical theory, coefficient as function temperature has been determined, 1.50 × 10 −9  m 2 /s typical 500 K. The results provide good reference understand behavior intrinsic