skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: High fidelity equation of state for xenon : integrating experiments and first principles simulations in developing a wide-range equation of state model for a fifth-row element.

Abstract

The noble gas xenon is a particularly interesting element. At standard pressure xenon is an fcc solid which melts at 161 K and then boils at 165 K, thus displaying a rather narrow liquid range on the phase diagram. On the other hand, under pressure the melting point is significantly higher: 3000 K at 30 GPa. Under shock compression, electronic excitations become important at 40 GPa. Finally, xenon forms stable molecules with fluorine (XeF{sub 2}) suggesting that the electronic structure is significantly more complex than expected for a noble gas. With these reasons in mind, we studied the xenon Hugoniot using DFT/QMD and validated the simulations with multi-Mbar shock compression experiments. The results show that existing equation of state models lack fidelity and so we developed a wide-range free-energy based equation of state using experimental data and results from first-principles simulations.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Sandia National Laboratories
Sponsoring Org.:
USDOE
OSTI Identifier:
1016336
Report Number(s):
SAND2010-3352C
TRN: US201113%%167
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Conference
Resource Relation:
Conference: Proposed for presentation at the Conference on New Models and Hydrocodes for Shock Wave Processes in Condensed Matter held May 24-28, 2010 in Paris, France.
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COMPRESSION; ELECTRONIC STRUCTURE; FLUORINE; FREE ENERGY; MELTING POINTS; PHASE DIAGRAMS; SHOCK WAVES; XENON

Citation Formats

Flicker, Dawn G., Root, Seth, Mattsson, Thomas Kjell Rene, Magyar, Rudolph J., and Carpenter, John H. High fidelity equation of state for xenon : integrating experiments and first principles simulations in developing a wide-range equation of state model for a fifth-row element.. United States: N. p., 2010. Web.
Flicker, Dawn G., Root, Seth, Mattsson, Thomas Kjell Rene, Magyar, Rudolph J., & Carpenter, John H. High fidelity equation of state for xenon : integrating experiments and first principles simulations in developing a wide-range equation of state model for a fifth-row element.. United States.
Flicker, Dawn G., Root, Seth, Mattsson, Thomas Kjell Rene, Magyar, Rudolph J., and Carpenter, John H. Sat . "High fidelity equation of state for xenon : integrating experiments and first principles simulations in developing a wide-range equation of state model for a fifth-row element.". United States.
@article{osti_1016336,
title = {High fidelity equation of state for xenon : integrating experiments and first principles simulations in developing a wide-range equation of state model for a fifth-row element.},
author = {Flicker, Dawn G. and Root, Seth and Mattsson, Thomas Kjell Rene and Magyar, Rudolph J. and Carpenter, John H.},
abstractNote = {The noble gas xenon is a particularly interesting element. At standard pressure xenon is an fcc solid which melts at 161 K and then boils at 165 K, thus displaying a rather narrow liquid range on the phase diagram. On the other hand, under pressure the melting point is significantly higher: 3000 K at 30 GPa. Under shock compression, electronic excitations become important at 40 GPa. Finally, xenon forms stable molecules with fluorine (XeF{sub 2}) suggesting that the electronic structure is significantly more complex than expected for a noble gas. With these reasons in mind, we studied the xenon Hugoniot using DFT/QMD and validated the simulations with multi-Mbar shock compression experiments. The results show that existing equation of state models lack fidelity and so we developed a wide-range free-energy based equation of state using experimental data and results from first-principles simulations.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2010},
month = {5}
}

Conference:
Other availability
Please see Document Availability for additional information on obtaining the full-text document. Library patrons may search WorldCat to identify libraries that hold this conference proceeding.

Save / Share: