Journal
EARTH AND PLANETARY SCIENCE LETTERS
Volume 312, Issue 1-2, Pages 237-242Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.epsl.2011.09.045
Keywords
inner core; terrestrial exoplanets; iron; crystal structure prediction; quantum mechanics; density functional theory
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Funding
- Fund for Scientific Research Flanders (FWO) [G.0402.11N]
- IWT-Vlaanderen through the ISIMADE
- Research Board of Ghent University
- OCAS NV at Ghent University
- Ghent University
- Hercules Foundation
- Flemish Government - Department EWI
- Engineering and Physical Sciences Research Council [EP/F036884/1] Funding Source: researchfish
- EPSRC [EP/F036884/1] Funding Source: UKRI
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The relative stability of different crystal structures for pure Fe under applied pressure is calculated from quantum mechanics, using the highly accurate APW+ lo method. In the pressure range of 0-100 TPa, we corroborate the prediction that iron adopts subsequently the bcc, hcp, fcc, hcp and bcc structures. In contrast to previous studies, we identify a family of stacking fault structures that are competing with the ground state structure at all pressures. Implications for the properties of the inner core of the Earth and heavy terrestrial exoplanets are discussed. (C) 2011 Elsevier B.V. All rights reserved.
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