Understanding XANES spectra of two-temperature warm dense copper using ab initio simulation

Abstract

Using ab initio molecular-dynamics simulations combined with linear-response theory, we studied the x-ray absorption near-edge spectra (XANES) of a two-temperature dense copper plasma. As the temperature increases, XANES spectra exhibit a pre-edge structure balanced by a reduction of the absorption just behind the edge. By performing systematic simulations for various thermodynamic conditions, we establish a formulation to deduce the electronic temperature Te directly from the spectral integral of the pre-edge that can be used for various thermodynamic conditions encountered in a femtosecond heating experiment where thermal non equilibrium and expanded states have to be considered.

arXiv comment9 pages, 10 figures submitted to Physical Review B

References in corpus (5)

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• Large scale ab initio calculations based on three levels of parallelization
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