The ab initio simulation of the Earth's core

@article{Alf2002TheAI,
  title={The ab initio simulation of the Earth's core},
  author={Dario Alf{\'e} and Michael J. Gillan and Lidunka Vo{\vc}adlo and J. P. Brodholt and Geoffrey D. Price},
  journal={Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences},
  year={2002},
  volume={360},
  pages={1227 - 1244}
}
  • D. Alfé, M. Gillan, +2 authors G. D. Price
  • Published 2002
  • Medicine, Biology
  • Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences
The Earth has a liquid outer and solid inner core. It is predominantly composed of Fe, alloyed with small amounts of light elements, such as S, O and Si. The detailed chemical and thermal structure of the core is poorly constrained, and it is difficult to perform experiments to establish the properties of core–forming phases at the pressures (ca. 300 GPa) and temperatures (ca. 5000–6000 K) to be found in the core. Here we present some major advances that have been made in using quantum… Expand
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References

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TLDR
Results for the case of sulphur are presented, which provide strong evidence against the proposal that the outer core is close to being a binary iron–sulphur mixture, and obtain a constraint on core composition derived from ab initio calculation of the chemical potentials of light elements dissolved in solid and liquid iron. Expand
Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data
It is shown how ab initio techniques based on density functional theory can be used to calculate the chemical potentials of the leading candidate impurity elements (S, O and Si) in the Earth’s solidExpand
Composition and temperature of Earth's inner core
We compare a theoretical prediction of the equation of state of iron at high pressures and temperatures to the properties of the Earth's inner core. The theoretical result is based on a firstExpand
The melting curve of iron at the pressures of the Earth's core from ab initio calculations
The solid inner core of the Earth and the liquid outer core consist mainly of iron so that knowledge of the high-pressure thermodynamic properties of iron is important for understanding the Earth'sExpand
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The inferred density of the solid inner core indicates that it is predominantly made of iron. In order to interpret the observed seismic anisotropy and understand the high pressure and temperatureExpand
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Abstract The molecular dynamics (MD) method is used to simulate the structures and elastic constants of liquid and solid iron at Earth's core conditions. The configurational energy of the iron systemExpand
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TLDR
First-principles calculations of the structure and elasticity of dense hexagonal close-packed iron at high temperatures find that the axial ratio c/a of h.c.p. iron increases substantially with increasing temperature, and a simple model of polycrystalline texture in the inner core is combined to account for seismological observations of inner-core anisotropy. Expand
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THE temperature distribution in the Earth's core places important constraints on the Earth's internal heat budget and on models of the geodynamo. The solid inner core crystallizes from a liquid outerExpand
Dislocation melting of iron and the temperature of the inner core boundary, revisited
Summary The melting point Tm of iron at conditions of the Earth's inner core boundary (ICB) has been calculated from the dislocation theory of melting in metals. These calculations take intoExpand
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