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No system-size anomalies in entropy of bcc iron at Earth's inner-core conditions

  • SUNY Buffalo

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12 Scopus citations

Abstract

New molecular modeling data show that the entropy of bcc iron exhibits no system-size anomalies, implying that it should be feasible to compute accurate free energies of this system using first-principles methods without requiring a prohibitively large number of atoms. Conclusions are based on rigorous calculations of size-dependent free energies for a Sutton-Chen model of iron previously fit to ab initio calculations, and refute statements recently appearing in the literature indicating that the size of the simulation cell is critical for stabilization of the bcc phase.

Original languageEnglish
Article number7295
JournalScientific Reports
Volume8
Issue number1
DOIs
StatePublished - Dec 1 2018

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