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. © 2007 by The National Academy of Sciences of the USA.
CITATION STYLE
Isaev, E. I., Skorodumova, N. V., Ahuja, R., Vekilov, Y. K., & Johansson, B. (2007). Dynamical stability of Fe-H in the Earth’s mantle and core regions. Proceedings of the National Academy of Sciences of the United States of America, 104(22), 9168–9171. https://doi.org/10.1073/pnas.0609701104
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