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Title: First-principles equation-of-state table of silicon and its effects on high-energy-density plasma simulations

Abstract

Using density-functional theory–based molecular-dynamics simulations, we have investigated the equation of state for silicon in a wide range of plasma density and temperature conditions of ρ=0.001–500g/cm 3 and T=2000–10 8K. With these calculations, we have established a first-principles equation-of-state (FPEOS) table of silicon for high-energy-density (HED) plasma simulations. When compared with the widely used SESAME-EOS model (Table 3810), we find that the FPEOS-predicted Hugoniot is ~20% softer; for off-Hugoniot plasma conditions, the pressure and internal energy in FPEOS are lower than those of SESAME EOS for temperatures above T ≈ 1–10 eV (depending on density), while the former becomes higher in the low- T regime. The pressure difference between FPEOS and SESAME 3810 can reach to ~50%, especially in the warm-dense-matter regime. Implementing the FPEOS table of silicon into our hydrocodes, we have studied its effects on Si-target implosions. When compared with the one-dimensional radiation-hydrodynamics simulation using the SESAME 3810 EOS model, the FPEOS simulation showed that (1) the shock speed in silicon is ~10% slower; (2) the peak density of an in-flight Si shell during implosion is ~20% higher than the SESAME 3810 simulation; (3) the maximum density reached in the FPEOS simulation is ~40% higher at the peakmore » compression; and (4) the final areal density and neutron yield are, respectively, ~30% and ~70% higher predicted by FPEOS versus the traditional simulation using SESAME 3810. All of these features can be attributed to the larger compressibility of silicon predicted by FPEOS. Furthermore, these results indicate that an accurate EOS table, like the FPEOS presented here, could be essential for the precise design of targets for HED experiments.« less

Authors:
 [1];  [1];  [2];  [1];  [3];  [3]
  1. Univ. of Rochester, Rochester, NY (United States)
  2. (United States)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Univ. of Rochester, Rochester, NY (United States). Lab. for Laser Energetics
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1355166
Alternate Identifier(s):
OSTI ID: 1352719
Grant/Contract Number:
NA0001944; AC52-06NA25396
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review E
Additional Journal Information:
Journal Volume: 95; Journal Issue: 4; Journal ID: ISSN 2470-0045
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Hu, S. X., Gao, R., Princeton Univ., Princeton, NJ, Ding, Y., Collins, L. A., and Kress, J. D.. First-principles equation-of-state table of silicon and its effects on high-energy-density plasma simulations. United States: N. p., 2017. Web. doi:10.1103/PhysRevE.95.043210.
Hu, S. X., Gao, R., Princeton Univ., Princeton, NJ, Ding, Y., Collins, L. A., & Kress, J. D.. First-principles equation-of-state table of silicon and its effects on high-energy-density plasma simulations. United States. doi:10.1103/PhysRevE.95.043210.
Hu, S. X., Gao, R., Princeton Univ., Princeton, NJ, Ding, Y., Collins, L. A., and Kress, J. D.. Fri . "First-principles equation-of-state table of silicon and its effects on high-energy-density plasma simulations". United States. doi:10.1103/PhysRevE.95.043210. https://www.osti.gov/servlets/purl/1355166.
@article{osti_1355166,
title = {First-principles equation-of-state table of silicon and its effects on high-energy-density plasma simulations},
author = {Hu, S. X. and Gao, R. and Princeton Univ., Princeton, NJ and Ding, Y. and Collins, L. A. and Kress, J. D.},
abstractNote = {Using density-functional theory–based molecular-dynamics simulations, we have investigated the equation of state for silicon in a wide range of plasma density and temperature conditions of ρ=0.001–500g/cm3 and T=2000–108K. With these calculations, we have established a first-principles equation-of-state (FPEOS) table of silicon for high-energy-density (HED) plasma simulations. When compared with the widely used SESAME-EOS model (Table 3810), we find that the FPEOS-predicted Hugoniot is ~20% softer; for off-Hugoniot plasma conditions, the pressure and internal energy in FPEOS are lower than those of SESAME EOS for temperatures above T ≈ 1–10 eV (depending on density), while the former becomes higher in the low-T regime. The pressure difference between FPEOS and SESAME 3810 can reach to ~50%, especially in the warm-dense-matter regime. Implementing the FPEOS table of silicon into our hydrocodes, we have studied its effects on Si-target implosions. When compared with the one-dimensional radiation-hydrodynamics simulation using the SESAME 3810 EOS model, the FPEOS simulation showed that (1) the shock speed in silicon is ~10% slower; (2) the peak density of an in-flight Si shell during implosion is ~20% higher than the SESAME 3810 simulation; (3) the maximum density reached in the FPEOS simulation is ~40% higher at the peak compression; and (4) the final areal density and neutron yield are, respectively, ~30% and ~70% higher predicted by FPEOS versus the traditional simulation using SESAME 3810. All of these features can be attributed to the larger compressibility of silicon predicted by FPEOS. Furthermore, these results indicate that an accurate EOS table, like the FPEOS presented here, could be essential for the precise design of targets for HED experiments.},
doi = {10.1103/PhysRevE.95.043210},
journal = {Physical Review E},
number = 4,
volume = 95,
place = {United States},
year = {Fri Apr 21 00:00:00 EDT 2017},
month = {Fri Apr 21 00:00:00 EDT 2017}
}

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  • Recent theoretical studies of 2,6-diamino-3,5-dinitropyrazine-1-oxide (C 4H 4N 6O 5 Lawrence Livermore Molecule No. 105, LLM-105) report unreacted high pressure equations of state that include several structural phase transitions, between 8 and 50 GPa, while one published experimental study reports equation of state (EOS) data up to a pressure of 6 GPa with no observed transition. Here we report the results of a synchrotron-based X-ray diffraction study and also ambient temperature isobaric-isothermal atomistic molecular dynamics simulations of LLM-105 up to 20 GPa. We find that the ambient pressure phase remains stable up to 20 GPa; there is no indication ofmore » a pressure induced phase transition. We do find a prominent decrease in b-axis compressibility starting at approximately 13 GPa and attribute the stiffening to a critical length where inter-sheet distance becomes similar to the intermolecular distance within individual sheets. The ambient temperature isothermal equation of state was determined through refinements of measured X-ray diffraction patterns. The pressure-volume data were fit using various EOS models to yield bulk moduli with corresponding pressure derivatives. As a result, we find very good agreement between the experimental and theoretically derived EOS.« less