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Interaction between impurity nitrogen and tungsten: a first-principles investigation.
- Source :
-
Chinese Physics B . Jan2012, Vol. 21 Issue 1, p1-6. 6p. - Publication Year :
- 2012
-
Abstract
- 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 × 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 × 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. [ABSTRACT FROM AUTHOR]
- Subjects :
- *TUNGSTEN
*TEMPERATURE effect
*NITROGEN
*METAL inclusions
*BINDING energy
*DIFFUSION
Subjects
Details
- Language :
- English
- ISSN :
- 16741056
- Volume :
- 21
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- Chinese Physics B
- Publication Type :
- Academic Journal
- Accession number :
- 73934653
- Full Text :
- https://doi.org/10.1088/1674-1056/21/1/016105