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Detailed Reference Information |
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. |
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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 |
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Keywords
Geochemistry, Composition of the core, Geodesy and Gravity, Earth's interior—composition and state (8105, 8124), Global Change, Solid Earth |
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Publisher
American Geophysical Union 2000 Florida Avenue N.W. Washington, D.C. 20009-1277 USA 1-202-462-6900 1-202-328-0566 service@agu.org |
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