First principle study of hydrogen behavior in hexagonal tungsten carbide

Details First principle study of hydrogen behavior in hexagonal tungsten carbide First principle study of hydrogen behavior in hexagonal tungsten carbide

2010-10-12

arxiv.org/abs/1010.2316v1

Physics

Condensed Matter

Materials Science

29 pages and 7 figures, submitted to Journal of Nuclear Materials, under review

Scientific paper

Understanding the behavior of hydrogen in hexagonal tungsten carbide (WC) is of particular interest for fusion reactor design due to the presence of WC in the divertor of fusion reactors. Therefore, we use first-principles calculations to study the hydrogen behavior in WC. The most stable interstitial site for the hydrogen atom is the projection of the octahedral interstitial site on tungsten basal plane, followed by the site near the projection of the octahedral interstitial site on carbon basal plane. The binding energy between two interstitial hydrogen atoms is negative, suggesting that hydrogen itself is not capable of trapping other hydrogen atoms to form a hydrogen molecule. The calculated results on the interaction between hydrogen and vacancy indicate that the hydrogen atom is energetically trapped by vacancy and the hydrogen molecule can not be formed in mono-vacancy. In addition, the hydrogen atom bound to carbon is only found in tungsten vacancy. We also study the migrations of hydrogen in WC and find that the interstitial hydrogen atom prefers to diffusion along the c axis. Our studies on the hydrogen behavior in WC provide some explanations for the experimental results of the thermal desorption process of energetic hydrogen ion implanted into WC.

Affiliated with

Also associated with

No associations

Rating

First principle study of hydrogen behavior in hexagonal tungsten carbide does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with First principle study of hydrogen behavior in hexagonal tungsten carbide, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First principle study of hydrogen behavior in hexagonal tungsten carbide will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-608167