dorsal/arxiv
View SchemaOxygen in the Earth's core: a first principles study
| Authors | Dario Alfe`, G. David Price, Michael J. Gillan |
|---|---|
| Categories | |
| ArXiv ID | physics/9809036 |
| URL | https://arxiv.org/abs/physics/9809036 |
| DOI | 10.1016/S0031-9201(98)00134-4 |
Abstract
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core conditions. Aims of the work are to determine the oxygen concentration needed to account for the inferred density in the outer core, to probe the stability of the liquid against phase separation, to interpret the bonding in the liquid, and to find out whether the viscosity differs significantly from that of pure liquid iron at the same conditions. It is shown that the required concentration of oxygen is in the region 25-30 mol percent, and evidence is presented for phase stability at these conditions. The Fe-O bonding is partly ionic, but with a strong covalent component. The viscosity is lower than that of pure liquid iron at Earth's core conditions. It is shown that earlier first-principles calculations indicating very large enthalpies of formation of solid solutions may need reinterpretation, since the assumed crystal structures are not the most stable at the oxygen concentration of interest.
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"abstract": "First principles electronic structure calculations based on density\nfunctional theory have been used to study the thermodynamic, structural and\ntransport properties of solid solutions and liquid alloys of iron and oxygen at\nEarth\u0027s core conditions. Aims of the work are to determine the oxygen\nconcentration needed to account for the inferred density in the outer core, to\nprobe the stability of the liquid against phase separation, to interpret the\nbonding in the liquid, and to find out whether the viscosity differs\nsignificantly from that of pure liquid iron at the same conditions. It is shown\nthat the required concentration of oxygen is in the region 25-30 mol percent,\nand evidence is presented for phase stability at these conditions. The Fe-O\nbonding is partly ionic, but with a strong covalent component. The viscosity is\nlower than that of pure liquid iron at Earth\u0027s core conditions. It is shown\nthat earlier first-principles calculations indicating very large enthalpies of\nformation of solid solutions may need reinterpretation, since the assumed\ncrystal structures are not the most stable at the oxygen concentration of\ninterest.",
"arxiv_id": "physics/9809036",
"authors": [
"Dario Alfe`",
"G. David Price",
"Michael J. Gillan"
],
"categories": [
"physics.geo-ph",
"cond-mat"
],
"doi": "10.1016/S0031-9201(98)00134-4",
"title": "Oxygen in the Earth\u0027s core: a first principles study",
"url": "https://arxiv.org/abs/physics/9809036"
},
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