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Dynamical stability of Fe-H in the Earth's mantle and core regions
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
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2007 (English)In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 104, no 22, 9168-9171 p.Article in journal (Refereed) Published
Abstract [en]

The core extends from the depth of 2,900 km to the center of the Earth and is composed mainly of an iron-rich alloy with nickel, with 10% of the mass comprised of lighter elements like hydrogen, but the exact composition is uncertain. We present a quantum mechanical first-principles study of the dynamical stability of FeH phases and their phonon densities of states at high pressure. Our free-energy calculations reveal a phonon-driven stabilization of dhcp FeH at low pressures, thus resolving the present contradiction between experimental observations and theoretical predictions. Calculations reveal a complex phase diagram for FeH under pressure with a dhcp -> hcp -> fcc sequence of structural transitions.

Place, publisher, year, edition, pages
2007. Vol. 104, no 22, 9168-9171 p.
Keyword [en]
high pressure, iron hydride, phonons and phase transition, solid Earth, sound velocity, iron hydride, high-pressure, deuterides, hydrogen
URN: urn:nbn:se:kth:diva-16675DOI: 10.1073/pnas.0609701104ISI: 000246935700016ScopusID: 2-s2.0-34547545533OAI: diva2:334718
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Ahuja, RajeevJohansson, Börje
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