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Mixing of equations of state for xenon-deuterium using density functional theory
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10.1063/1.4793441
/content/aip/journal/pop/20/3/10.1063/1.4793441
http://aip.metastore.ingenta.com/content/aip/journal/pop/20/3/10.1063/1.4793441

Figures

Image of FIG. 1.
FIG. 1.

Flowchart depicting the algorithm used to find the fixed average pressure within the NVT ensemble. This scheme is repeated until a 4 ps simulation is within the desired pressure window. Reprinted with permission from T. R. Mattsson and R. J. Magyar, “Shock compression of condensed matter-2009,” AIP Conf. Proc. 1426, 1196 (2009). Copyright 2009 American Institute of Physics.

Image of FIG. 2.
FIG. 2.

Snapshot of the electron charge density contour of a Xe-D mixture with mass ratio x = 0.3 and density from a DFT/QMD AM05 calculation. The yellow surface is the isodensity surface value 0.8 at 1 Mbar and 5kK. Deuterium atoms are blue and xenon atoms are light purple.

Image of FIG. 3.
FIG. 3.

Snapshot of the electron charge density contour of a Xe-D mixture with mass ratio x = 0.3 and density from a DFT/QMD AM05 calculation. The yellow surface is the isodensity surface value 0.8 at 3 Mbar and 10 kK. Deuterium atoms are blue and xenon atoms are light purple. Note that much of the valence change of Xe has been removed and is shared in a delocalized fashion amongst deuterium atoms.

Image of FIG. 4.
FIG. 4.

The curves show the exact (DFT/QMD with AM05—flat black) results for the explicit mixture at 10 kK and 3 Mbar and the results of mixing rules constructed using pure material EOS: ideal—long-dashed red, volume—dashed black, and pressure—short-dashed blue. The maximum errors occurs around the mixing ratio of x = 0.3 and is expected to peak at a 1:1 molar mixture corresponding to x = 0.015. The total density ρ varies from 15.71 g/cc on the left to 1.932 g/cc on the right. The EOS models used are D5365 and Xe5191. The DFT/QMD and EOS values for the pure materials differ by 5.6% for Xe and 16.3% for D.

Image of FIG. 5.
FIG. 5.

Ratio of the density found using the calculated partial densities from Amagat's rule, Eq. (4) , and the individual species densities at target pressure to the actual total density. This is an exclusively DFT way of testing Amagat's rule without evoking approximate EOS values.

Image of FIG. 6.
FIG. 6.

The curves show the exact (DFT/QMD with AM05—flat black) results for the explicit mixture at 10 kK and 1, 3, and 6 Mbar and the results of mixing rules constructed using pure material EOS: ideal—long-dashed red, volume—dashed black, and pressure—short-dashed blue.

Image of FIG. 7.
FIG. 7.

Mixing scans at 3 Mbar and T = 5 kK, 10 kK, and 20 kK. The curves show the pressures predicted by various mixing rules using pure materials EOS or DFT data: Exact(DFT/QMD with AM05)—flat black, Ideal—long-dashed red, volume—dashed black, and pressure—short-dashed blue.

Tables

Generic image for table
Table I.

Root mean square errors over sampled mass mixture compositions (x) for various mixing rules versus results of DFT/QMD using AM05 for Xe-D mixtures.

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/content/aip/journal/pop/20/3/10.1063/1.4793441
2013-03-01
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Mixing of equations of state for xenon-deuterium using density functional theory
http://aip.metastore.ingenta.com/content/aip/journal/pop/20/3/10.1063/1.4793441
10.1063/1.4793441
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