Ni Doping: A Viable Route to Make Body-Centered-Cubic Fe Stable at Earth’s Inner Core

With the goal of answering the highly debated question of whether the presence of Ni at the Earth’s inner core can make body-centered cubic (bcc) Fe stable, we performed a computational study based on first-principles calculations on bcc, hexagonal closed packed (hcp), and face-centered cubic (fcc)...

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Bibliographic Details
Published in:Minerals (Basel) 2021-03, Vol.11 (3), p.258
Main Authors: Chatterjee, Swastika, Ghosh, Sujoy, Saha-Dasgupta, Tanusri
Format: Article
Language:English
Subjects:
Alloys
Anisotropy
body-centered cubic
Computer applications
Core making
DFT
Doping
dynamical stability
Earth
Earth core
Earth’s inner core
Fe-Ni alloy
First principles
Iron
Nickel
Stability
Temperature
thermodynamic properties
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Summary:With the goal of answering the highly debated question of whether the presence of Ni at the Earth’s inner core can make body-centered cubic (bcc) Fe stable, we performed a computational study based on first-principles calculations on bcc, hexagonal closed packed (hcp), and face-centered cubic (fcc) structures of the Fe1−xNix alloys (x = 0, 0.0312, 0.042, 0.0625, 0.084, 0.125, 0.14, 0.175) at 200–364 GPa and investigated their relative stability. Our thorough study reveals that the stability of Ni-doped bcc Fe is crucially dependent on the nature of the distribution of Ni in the Fe matrix. We confirm this observation by considering several possible configurations for a given concentration of Ni doping. Our theoretical evidence suggests that Ni-doped bcc Fe could be a stable phase at the Earth’s inner core condition as compared to its hcp and fcc counterparts.
ISSN:2075-163X
2075-163X
DOI:10.3390/min11030258