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

Chatterjee, Swastika; Ghosh, Sujoy; Saha-Dasgupta, Tanusri

doi:10.3390/min11030258

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

by

Swastika Chatterjee

^1,*

,

Sujoy Ghosh

^2,*

and

Tanusri Saha-Dasgupta

³

¹

Department of Earth Sciences, Indian Institute of Science Education and Research-Kolkata, Nadia 741246, India

²

Department of Geology and Geophysics, Indian Institute of Technology Kharagpur, Kharagpur 721302, India

³

Department of Condensed Matter Physics and Materials Science, S. N. Bose National Centre for Basic Sciences, Sector-III, Block JD, Salt Lake City, Kolkata 700098, India

^*

Authors to whom correspondence should be addressed.

Minerals 2021, 11(3), 258; https://doi.org/10.3390/min11030258

Submission received: 22 January 2021 / Revised: 21 February 2021 / Accepted: 24 February 2021 / Published: 2 March 2021

(This article belongs to the Special Issue Minerals under Extreme Conditions)

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Abstract

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 Fe_1−xNi_x 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.

Keywords: Earth’s inner core; DFT; body-centered cubic; Fe-Ni alloy; dynamical stability; thermodynamic properties

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MDPI and ACS Style

Chatterjee, S.; Ghosh, S.; Saha-Dasgupta, T. Ni Doping: A Viable Route to Make Body-Centered-Cubic Fe Stable at Earth’s Inner Core. Minerals 2021, 11, 258. https://doi.org/10.3390/min11030258

AMA Style

Chatterjee S, Ghosh S, Saha-Dasgupta T. Ni Doping: A Viable Route to Make Body-Centered-Cubic Fe Stable at Earth’s Inner Core. Minerals. 2021; 11(3):258. https://doi.org/10.3390/min11030258

Chicago/Turabian Style

Chatterjee, Swastika, Sujoy Ghosh, and Tanusri Saha-Dasgupta. 2021. "Ni Doping: A Viable Route to Make Body-Centered-Cubic Fe Stable at Earth’s Inner Core" Minerals 11, no. 3: 258. https://doi.org/10.3390/min11030258

APA Style

Chatterjee, S., Ghosh, S., & Saha-Dasgupta, T. (2021). Ni Doping: A Viable Route to Make Body-Centered-Cubic Fe Stable at Earth’s Inner Core. Minerals, 11(3), 258. https://doi.org/10.3390/min11030258

Note that from the first issue of 2016, this journal uses article numbers instead of page numbers. See further details here.

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

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