The melting curve of iron at the pressures of the Earth's core from ab initio calculations

D Alfe; M J Gillan; G D Price

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The melting curve of iron at the pressures of the Earth's core from ab initio calculations

机译：从头算计算铁在地心压力下的熔融曲线

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The solid inner core of the Earth and the liquid outer core consist mainly of iron so that knowledge of the high-pressure thermo-dynamic properties of iron is important for understanding the Earth's deep interior. An accurate knowledge of the melting properties of iron is particularly important, as the temperature distribution in the core is relatively uncertain and a reliable estimate of the melting temperature of iron at the pressure of the inner-core boundary would put a much-needed constraint on core temperatures. Here we used ab initio methods to compute the free energies of both solid and liquid iron, and we argue that the resulting theoretical melting curve competes in accuracy with those obtained from high-pressure experiments. Our results give a melting temperature of iron of ～6,700 ± 600 K at the pressure of the inner-core boundary, consistent with some of the experimental measurements. Our entirely ab initio methods should also be applicable to many other materials and problems.

机译：地球的固态内核和液态外核主要由铁组成，因此，了解铁的高压热力学性质对于理解地球的深层内部非常重要。准确地了解铁的熔融特性尤为重要，因为铁心中的温度分布相对不确定，并且可靠地估算铁的熔融温度（在铁心内边界处）将对铁的熔融温度施加很大的限制。核心温度。在这里，我们使用了从头算的方法来计算固态铁和液态铁的自由能，并且我们认为所得的理论熔解曲线的精度与从高压实验中获得的熔解精度存在竞争。我们的结果表明，在内核边界压力下，铁的熔化温度为〜6,700±600 K，这与一些实验测量结果一致。我们完全从头开始的方法也应该适用于许多其他材料和问题。

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《Nature》 |1999年第6752期|p.462-464|共3页
作者
D Alfe; M J Gillan; G D Price;
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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
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正文语种 eng
中图分类自然科学总论;
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1. Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations - art. no. 165118 [J] . Alfe D., Price GD., Gillan MJ. Physical Review, B. Condensed Matter . 2002,第16期

机译：地球核心条件下的铁：从头算起的液态热力学和高压熔融曲线-艺术。没有。 165118
2. Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations - art. no. 165118 [J] . Alfe D., Price GD., Gillan MJ. Physical Review, B. Condensed Matter . 2002,第16期

机译：地球核心条件下的铁：从头算起的液态热力学和高压熔融曲线-艺术。没有。 165118
3. Melting properties from ab initio free energy calculations: Iron at the Earth's inner-core boundary [J] . Sun Tao, Brodholt John P., Li Yunguo, Physical review. B, Condensed Matter And Materals Physics . 2018,第22期

机译：从头算自由能计算得出的熔化性质：铁在地球内核边界处
4. Ab initio Calculation of Cold Curves for FCC, BCC and HCP Nickel to Ultrahigh Pressures [C] . G. V. Sinko, N. A. Smirnov International Conference on High Energy Density Physics . 2006

机译：AB INITIO对FCC，BCC和HCP镍的冷曲线到超高压
5. I.~High pressure melting of gamma-iron and the thermal profile in the earth's core. II.~High pressure, high temperature equation of state of fayalite (Fe(2)SiO(4)). [D] . Chen, George (Guangqing). 1998

机译：I.〜γ-铁的高压熔化和地核的热剖面。 II.〜铁橄榄石（Fe（2）SiO（4））的高温高温方程。
6. Melting curve of SiO2 at multimegabar pressures: implications for gas giants and super-Earths [O] . Felipe González-Cataldo, Sergio Davis, Gonzalo Gutiérrez -1

机译：SiO2在数兆巴压力下的熔融曲线：对天然气巨头和超地球的影响
7. Melting properties from ab initio free energy calculations: Iron at the Earth's inner-core boundary [O] . Tao Sun, John P. Brodholt, Yunguo Li, 2018

机译：来自AB Initio Free Energy Calculations的熔化性质：Iron在地球的内核边界
8. Theory of the Iron Equation of State and Melting Curve to Very High Pressures [R] . Young, D. A., Grover, R. 1983

机译：铁状态方程理论与高压熔融曲线

The melting curve of iron at the pressures of the Earth's core from ab initio calculations

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