No system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions
| Autor: | Sabry G. Moustafa, Andrew J. Schultz, David A. Kofke |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Physics
Multidisciplinary 010304 chemical physics Science Inner core 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Article Computational physics Ab initio quantum chemistry methods 0103 physical sciences Medicine Free energies 0210 nano-technology Entropy (arrow of time) |
| Zdroj: | Scientific Reports, Vol 8, Iss 1, Pp 1-9 (2018) Scientific Reports |
| ISSN: | 2045-2322 |
| DOI: | 10.1038/s41598-018-25419-3 |
| Popis: | 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: | OpenAIRE |
| Externí odkaz: |
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