Crystal structure prediction for iron as inner core material in heavy terrestrial planets

TY - JOUR

T1 - Crystal structure prediction for iron as inner core material in heavy terrestrial planets

AU - Cottenier, Stefaan

AU - Probert, Matt I. J.

AU - Van Hoolst, Tim

AU - Van Speybroeck, Veronique

AU - Waroquier, Michel

PY - 2011/12/1

Y1 - 2011/12/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=80155135620&partnerID=8YFLogxK

U2 - 10.1016/j.epsl.2011.09.045

DO - 10.1016/j.epsl.2011.09.045

M3 - Article

SN - 0012-821X

VL - 312

SP - 237

EP - 242

JO - EARTH AND PLANETARY SCIENCE LETTERS

JF - EARTH AND PLANETARY SCIENCE LETTERS

IS - 1-2

ER -