Electronic structure and total energy of interstitial hydrogen in iron: Tight binding models

Physics – Condensed Matter – Materials Science

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

Scientific paper

An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band description in comparison to a non orthogonal model including s and d bands. The transferability of our models is tested against known properties including the segregation energies of hydrogen to vacancies and to surfaces of iron. In many cases agreement is remarkably good, opening up the way to quantum mechanical atomistic simulation of the effects of hydrogen on mechanical properties.

No associations

LandOfFree

Say what you really think

Search LandOfFree.com for scientists and scientific papers. Rate them and share your experience with other people.

Rating

Electronic structure and total energy of interstitial hydrogen in iron: Tight binding models 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 Electronic structure and total energy of interstitial hydrogen in iron: Tight binding models, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Electronic structure and total energy of interstitial hydrogen in iron: Tight binding models will most certainly appreciate the feedback.

Rate now

     

Profile ID: LFWR-SCP-O-83718

  Search
All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.