Ab initio calculation of x-ray absorption of iron up to 3 Mbar and 8000 K

Article

关键词: EARTHS CORE CONDITIONS;    INNER-CORE;   

DOI  :  10.1103/PhysRevB.89.100103

来源: SCIE

【 摘 要 】

Using ab initio simulations within the generalized gradient approximation, we calculate x-ray absorption near edge spectra (XANES) at the iron K edge throughout the high-pressure phase diagram and up to extreme density and temperature conditions that are representative of the Earth's inner core (up to 3 Mbar and 8000 K). We show that XANES spectra near the Fe K edge exhibit clear signatures for the different high-temperature, high-pressure phases of iron. This suggests that XANES spectroscopy might be used to resolve ongoing controversies regarding both the high-pressure melting curve of iron and the nature of the solid phases undergoing melting up to several Mbar. In contrast to diffraction measurements, it also offers a severe constraint for density functional theory predictions of the transport properties of iron by providing direct information on the electronic structure of iron at these extreme conditions.

【 授权许可】

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