Journal
PHYSICAL REVIEW B
Volume 80, Issue 6, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.064110
Keywords
ab initio calculations; aluminium; melting; molecular dynamics method; plasma density; plasma simulation; plasma temperature; XANES
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Using ab initio molecular-dynamics simulations combined with linear-response theory, we calculate the density and temperature dependence of the x-ray absorption near-edge structure (XANES) of a dense aluminum plasma. At solid density and for temperatures increasing up to 6 eV, we see that the XANES spectrum loses its well-known room-temperature structure, first due to melting and second due to loss of correlation in the liquid. Similarly, as the density decreases and the system evolves from a liquid to a plasma, the XANES spectrum becomes less structured. As the density is further lowered and the system turns into an atomic fluid, a pre-edge forms as the 3p state becomes bound. We suggest that direct measurements of the XANES spectra in this density region is a unique opportunity to validate pressure ionization models routinely used in plasma physics modeling.
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