Influence of hydrogen on the stability of iron phases under pressure
2004 (English)In: Geophysical Research Letters, ISSN 0094-8276, Vol. 31, no 8, L08601- p.Article in journal (Refereed) Published
The influence of hydrogen presence on the stability of iron phases (bcc, hcp, dhcp, fcc, simple cubic) in a wide pressure interval at 0 K has been studied by the first-principles projector augmented-wave ( PAW) method. Hydrogen is shown to occupy different interstitial lattice positions depending on the type of structure and pressure. An introduction of hydrogen impurities (similar to6 at. %) leads to a stabilization of the close-packed iron structures, shifting the calculated pressure of the bcc-hcp transition from similar to9 GPa for pure iron to 7 GPa for Fe (6 at.% H). This tendency is further enhanced in the iron hydride structures. The iron hydrides in the close-packed structures (hcp, dhcp, fcc) are essentially degenerate in energy and found to be most stable in the whole pressure range.
Place, publisher, year, edition, pages
2004. Vol. 31, no 8, L08601- p.
total-energy calculations, augmented-wave method, fe-h system, x-ray, earth-core, basis-set, hydride, temperature, diagram, metals
IdentifiersURN: urn:nbn:se:kth:diva-23364DOI: 10.1029/2004GL019736ISI: 000221076300007ScopusID: 2-s2.0-3042799518OAI: oai:DiVA.org:kth-23364DiVA: diva2:342062
QC 20100525 QC 201111032010-08-102010-08-102011-11-03Bibliographically approved