期刊
HIGH PRESSURE RESEARCH
卷 33, 期 1, 页码 119-123出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/08957959.2012.753070
关键词
iron; X-ray absorption; extreme conditions; first-principles; molecular dynamics; pseudopotentials
We present the K-edge X-ray absorption near edge spectra of hexagonal-closed packed iron at pressure and temperature conditions relevant to Earth's mantle conditions. The calculated spectra have been obtained using the first-principles scheme based on the continued-fraction approach and norm-conserving pseudopotentials. The atomic configurations used for the X-ray absorption near edge spectroscopy calculations were obtained from classical molecular dynamics simulations, using an optimized embedded-atom potential. We compare our calculated spectra to recently available experiment results (R. Boehler, H.G. Musshoff, R. Ditz, G. Aquilanti, and A. Trapananti, Rev. Sci. Instrum. 80 (2009), pp. 045103045108) and identify the main features of the spectra that may indicate onset of melting in iron.
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