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arXiv physics/9809036physics.geo-phcond-mat
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地球核心中的氧气:第一原理研究

Oxygen in the Earth's core: a first principles study

Dario Alfe`, G. David Price, Michael J. Gillan

摘要:

基于密度泛函理论的第一性原理电子结构计算已被用于研究在地核条件下铁和氧的固溶体和液态合金的热力学、结构和输运性质。这项工作的目的是确定氧浓度,以解释推断的外核中的密度,以探测液体的稳定性对相分离,以解释在液体中的键合,并找出是否粘度显着不同的纯液态铁在相同的条件下。结果表明,所需的氧浓度在25-30摩尔%的范围内,并证明了在这些条件下的相稳定性。Fe-O键是部分离子键,但具有较强的共价成分。其粘度低于地球核心条件下的纯液态铁。它示出,早期的第一性原理计算表明非常大的形成的固溶体的晶体结构可能需要重新解释,因为假设的晶体结构是不是最稳定的氧浓度的利益。

英文摘要:

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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