Interaction between impurity nitrogen and tungsten: a first-principles investigation

We investigate the stability, diffusion, and impurity concentration of nitrogen in intrinsic tungsten single crystal employing a first-principles method, and find that a single nitrogen atom is energetically favourable for sitting at the octahedral interstitial site. A nitrogen atom prefers to diffuse between the two nearest neighboring octahedral interstitial sites with a diffusion barrier of 0.72 eV. The diffusion coefficient is determined as a function of temperature and expressed as D(N) = 1.66 x 10(-7) exp(-0.72/kT). The solubility of nitrogen is estimated in intrinsic tungsten in terms of Sieverts' law. The concentration of the nitrogen impurity is found to be 4.82 x 10(-16) A(-3) at a temperature of 600 K and a pressure of 1 Pa. A single nitrogen atom can easily sit in an off-vacancy-centre position close to the octahedral interstitial site. There exists a strong attraction between nitrogen and a vacancy with a large binding energy of 1.40 eV. We believe that these results can provide a good reference for the understanding of the behaviour of nitrogen in intrinsic tungsten.