Abstract
Electronic structure calculations were carried out for bcc iron (Fe) clusters with or without hydrogen (H), and also involving a vacancy, using the self-consistent Discrete Variational method (DV-Xa) within the local density functional formalism. Bonding characteristics investigated show the following: (i) Interstitial H notably decreases interatomic Fe-Fe bond strengths, but acts over a small distance (within 0.3 nm). (ii) In the perfect Fe lattice field, interstitial H feels a repulsive force at any site. As a result of lattice relaxation, volume expansion may be expected, (iii) H in combination with a vacancy prefers a position shifted from the octahedral site toward the vacancy. This is fairly consistent with an experimental result.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 2206-2213 |
| Number of pages | 8 |
| Journal | Journal of Materials Research |
| Volume | 11 |
| Issue number | 9 |
| DOIs | |
| State | Published - Sep 1996 |
Funding
This work was supported by Kobe Steel, Ltd. and Office of Naval Research, Grant No. N00014-90-J-1363. We thank G. B. Olson for helpful conversations.
ASJC Scopus subject areas
- General Materials Science
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering