| 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 Fe<sub>1−<i>x</i></sub>Ni<i><sub>x</sub></i> alloys (<i>x</i> = 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.
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