Orbital-free extension to Kohn-Sham density functional theory equation of state calculations: Application to silicon dioxide

Journal Article · Wed Sep 02 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.92.115104· OSTI ID:1239544

Sjostrom, Travis ^[1]; Crockett, Scott ^[1]

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1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

The liquid regime equation of state of silicon dioxide SiO₂ is calculated via quantum molecular dynamics in the density range of 5 to 15 g/cc and with temperatures from 0.5 to 100 eV, including the α-quartz and stishovite phase Hugoniot curves. Below 8 eV calculations are based on Kohn-Sham density functional theory (DFT), and above 8 eV a new orbital-free DFT formulation, presented here, based on matching Kohn-Sham DFT calculations is employed. Recent experimental shock data are found to be in very good agreement with the current results. Finally both experimental and simulation data are used in constructing a new liquid regime equation of state table for SiO₂.

• Research Organization: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• Grant/Contract Number: AC52-06NA25396
• OSTI ID: 1239544
• Alternate ID(s): OSTI ID: 1213930
• Report Number(s): LA-UR-15-25072; PRBMDO
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 92, Issue 11; ISSN 1098-0121
• Publisher: American Physical Society (APS)
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE