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

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 interstitial O atoms are attractive and tend to be paired up at two neighboring TIS with a distance of 0.228 nm and a large binding energy of 1.60 eV, which indicates a strong tendency of O clustering in W. O is preferred to diffuse between the most nearest neighboring TIS with a diffusion barrier of 0.17 eV. By the estimation of pre-exponential factor according to an empirical theory, the diffusion coefficient as a function of temperature has been determined, which is 1.50 × 10−9 m2/s at a typical temperature of 500 K. The results provide a good reference to understand the behavior of O in intrinsic W.