dorsal/arxiv
View SchemaThe particle-in-cell model for ab initio thermodynamics: implications for the elastic anisotropy of the Earth's inner core
| Authors | C. M. S. Gannarelli, D. Alfe, M. J. Gillan |
|---|---|
| Categories | |
| ArXiv ID | physics/0305033 |
| URL | https://arxiv.org/abs/physics/0305033 |
| DOI | 10.1016/j.pepi.2003.09.001 |
Abstract
We assess the quantitative accuracy of the particle-in-cell (PIC) approximation used in recent ab initio predictions of the thermodynamic properties of hexagonal-close-packed iron at the conditions of the Earth's inner core. The assessment is made by comparing PIC predictions for a range of thermodynamic properties with the results of more exact calculations that avoid the PIC approximation. It is shown that PIC gives very accurate results for some properties, but that it gives an incorrect treatment of anharmonic lattice vibrations. In addition, our assessment does not support recent PIC-based predictions that the hexagonal c/a ratio increases strongly with increasing temperature, and we point out that this casts doubt on a proposed re-interpretation of the elastic anisotropy of the inner core.
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"abstract": "We assess the quantitative accuracy of the particle-in-cell (PIC)\napproximation used in recent ab initio predictions of the thermodynamic\nproperties of hexagonal-close-packed iron at the conditions of the Earth\u0027s\ninner core. The assessment is made by comparing PIC predictions for a range of\nthermodynamic properties with the results of more exact calculations that avoid\nthe PIC approximation. It is shown that PIC gives very accurate results for\nsome properties, but that it gives an incorrect treatment of anharmonic lattice\nvibrations. In addition, our assessment does not support recent PIC-based\npredictions that the hexagonal c/a ratio increases strongly with increasing\ntemperature, and we point out that this casts doubt on a proposed\nre-interpretation of the elastic anisotropy of the inner core.",
"arxiv_id": "physics/0305033",
"authors": [
"C. M. S. Gannarelli",
"D. Alfe",
"M. J. Gillan"
],
"categories": [
"physics.geo-ph",
"physics.comp-ph"
],
"doi": "10.1016/j.pepi.2003.09.001",
"title": "The particle-in-cell model for ab initio thermodynamics: implications for the elastic anisotropy of the Earth\u0027s inner core",
"url": "https://arxiv.org/abs/physics/0305033"
},
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