| Autor: |
Andrew J. Schultz, Sabry G. Moustafa, David A. Kofke |
| Jazyk: |
angličtina |
| Rok vydání: |
2018 |
| Předmět: |
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| Zdroj: |
Scientific Reports, Vol 8, Iss 1, Pp 1-9 (2018) |
| Druh dokumentu: |
article |
| ISSN: |
2045-2322 |
| DOI: |
10.1038/s41598-018-25419-3 |
| Popis: |
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. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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