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Skorodumova et al. 2004
Skorodumova, N.V., Ahuja, R. and Johansson, B. (2004). Influence of hydrogen on the stability of iron phases under pressure. Geophysical Research Letters 31: doi: 10.1029/2004GL019736. issn: 0094-8276.

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 (~6 at. %) leads to a stabilization of the close-packed iron structures, shifting the calculated pressure of the bcc-hcp transition from ~9 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.

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Abstract

Keywords
Geochemistry, Composition of the core, Geodesy and Gravity, Earth's interior—composition and state (8105, 8124), Global Change, Solid Earth
Journal
Geophysical Research Letters
http://www.agu.org/journals/gl/
Publisher
American Geophysical Union
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