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No system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions
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 rigor...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5940814/ https://www.ncbi.nlm.nih.gov/pubmed/29740025 http://dx.doi.org/10.1038/s41598-018-25419-3 |