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

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...

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Autores principales:	Andrew J. Schultz, Sabry G. Moustafa, David A. Kofke
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/63c85afe43ed467395a6e8747784af57
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spelling	oai:doaj.org-article:63c85afe43ed467395a6e8747784af572021-12-02T15:08:05ZNo system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions10.1038/s41598-018-25419-32045-2322https://doaj.org/article/63c85afe43ed467395a6e8747784af572018-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-25419-3https://doaj.org/toc/2045-2322Abstract 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.Andrew J. SchultzSabry G. MoustafaDavid A. KofkeNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-9 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Andrew J. Schultz Sabry G. Moustafa David A. Kofke No system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions
description	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.
format	article
author	Andrew J. Schultz Sabry G. Moustafa David A. Kofke
author_facet	Andrew J. Schultz Sabry G. Moustafa David A. Kofke
author_sort	Andrew J. Schultz
title	No system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions
title_short	No system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions
title_full	No system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions
title_fullStr	No system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions
title_full_unstemmed	No system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions
title_sort	no system-size anomalies in entropy of bcc iron at earth’s inner-core conditions
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/63c85afe43ed467395a6e8747784af57
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_version_	1718388254695227392

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

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