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

Title: Theoretical and experimental investigation of the equation of state of boron plasmas

Abstract

We report a theoretical equation of state (EOS) table for boron across a wide range of temperatures (5.1 10 4{5.2 10 8 K) and densities (0.25{49 g/cm 3), and experimental shock Hugoniot data at unprecedented high pressures (5608 118 GPa). The calculations are performed with first-principles methods combining path integral Monte Carlo (PIMC) at high temperatures and density functional theory molecular dynamics (DFT-MD) methods at lower temperatures. PIMC and DFT-MD cross-validate each other by providing coherent EOS (difference <1.5 Hartree/boron in energy and <5% in pressure) at 5.1 10 5 K. The Hugoniot measurement is conducted at the National Ignition Facility using a planar shock platform. The pressure-density relation found in our shock experiment is on top of the shock Hugoniot profile predicted with our first-principles EOS and a semi-empirical EOS table (LEOS 50). We investigate the self diffusivity and the effect of thermal and pressure-driven ionization on the EOS and shock compression behavior in high pressure and temperature conditions. We also study the sensitivity of a polar direct-drive exploding pusher platform to pressure variations based on applying pressure multipliers to LEOS 50 and by utilizing a new EOS model based on our ab initio simulations via 1D radiation-hydrodynamic calculations.more » The results are valuable for future theoretical and experimental studies and engineering design in high energy density research.« less

Authors:
 [1];  [2];  [1];  [1];  [1];  [1];  [1];  [1];  [1];  [1];  [1];  [1];  [1];  [1];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Univ. of California, Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1512581
Alternate Identifier(s):
OSTI ID: 1466075
Report Number(s):
LLNL-JRNL-748227
Journal ID: ISSN 2470-0045; PLEEE8; 933253
Grant/Contract Number:  
AC52-07NA27344; SC0016248
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review E
Additional Journal Information:
Journal Volume: 98; Journal Issue: 2; Journal ID: ISSN 2470-0045
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
70 PLASMA PHYSICS AND FUSION TECHNOLOGY

Citation Formats

Zhang, Shuai, Militzer, Burkhard, Gregor, Michelle C., Caspersen, Kyle, Yang, Lin H., Gaffney, Jim, Ogitsu, Tadashi, Swift, Damian, Lazicki, Amy, Erskine, D., London, Richard A., Celliers, P. M., Nilsen, Joseph, Sterne, Philip A., and Whitley, Heather D. Theoretical and experimental investigation of the equation of state of boron plasmas. United States: N. p., 2018. Web. doi:10.1103/PhysRevE.98.023205.
Zhang, Shuai, Militzer, Burkhard, Gregor, Michelle C., Caspersen, Kyle, Yang, Lin H., Gaffney, Jim, Ogitsu, Tadashi, Swift, Damian, Lazicki, Amy, Erskine, D., London, Richard A., Celliers, P. M., Nilsen, Joseph, Sterne, Philip A., & Whitley, Heather D. Theoretical and experimental investigation of the equation of state of boron plasmas. United States. https://doi.org/10.1103/PhysRevE.98.023205
Zhang, Shuai, Militzer, Burkhard, Gregor, Michelle C., Caspersen, Kyle, Yang, Lin H., Gaffney, Jim, Ogitsu, Tadashi, Swift, Damian, Lazicki, Amy, Erskine, D., London, Richard A., Celliers, P. M., Nilsen, Joseph, Sterne, Philip A., and Whitley, Heather D. Thu . "Theoretical and experimental investigation of the equation of state of boron plasmas". United States. https://doi.org/10.1103/PhysRevE.98.023205. https://www.osti.gov/servlets/purl/1512581.
@article{osti_1512581,
title = {Theoretical and experimental investigation of the equation of state of boron plasmas},
author = {Zhang, Shuai and Militzer, Burkhard and Gregor, Michelle C. and Caspersen, Kyle and Yang, Lin H. and Gaffney, Jim and Ogitsu, Tadashi and Swift, Damian and Lazicki, Amy and Erskine, D. and London, Richard A. and Celliers, P. M. and Nilsen, Joseph and Sterne, Philip A. and Whitley, Heather D.},
abstractNote = {We report a theoretical equation of state (EOS) table for boron across a wide range of temperatures (5.1 104{5.2 108 K) and densities (0.25{49 g/cm3), and experimental shock Hugoniot data at unprecedented high pressures (5608 118 GPa). The calculations are performed with first-principles methods combining path integral Monte Carlo (PIMC) at high temperatures and density functional theory molecular dynamics (DFT-MD) methods at lower temperatures. PIMC and DFT-MD cross-validate each other by providing coherent EOS (difference <1.5 Hartree/boron in energy and <5% in pressure) at 5.1 105 K. The Hugoniot measurement is conducted at the National Ignition Facility using a planar shock platform. The pressure-density relation found in our shock experiment is on top of the shock Hugoniot profile predicted with our first-principles EOS and a semi-empirical EOS table (LEOS 50). We investigate the self diffusivity and the effect of thermal and pressure-driven ionization on the EOS and shock compression behavior in high pressure and temperature conditions. We also study the sensitivity of a polar direct-drive exploding pusher platform to pressure variations based on applying pressure multipliers to LEOS 50 and by utilizing a new EOS model based on our ab initio simulations via 1D radiation-hydrodynamic calculations. The results are valuable for future theoretical and experimental studies and engineering design in high energy density research.},
doi = {10.1103/PhysRevE.98.023205},
url = {https://www.osti.gov/biblio/1512581}, journal = {Physical Review E},
issn = {2470-0045},
number = 2,
volume = 98,
place = {United States},
year = {2018},
month = {8}
}

Journal Article:

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996


Characterization of the State of Hydrogen at High Temperature and Density
journal, January 1999


Properties and computation of the Coulomb pair density matrix
journal, December 1988


High-pressure high-temperature x-ray diffraction of β-boron to 30 GPa
journal, May 2003


A database for equations of state and resistivities measurements in the warm dense matter regime
journal, August 2012


Path Integral Monte Carlo Calculation of the Deuterium Hugoniot
journal, August 2000


Ionic high-pressure form of elemental boron
journal, January 2009


Path integral Monte Carlo simulation of the low-density hydrogen plasma
journal, May 2001


Statistical Mechanics of Reacting Coulomb Gases
journal, August 1973


The Electron Transport Coefficients of Boron and Silicon Plasma
journal, May 2013


Hugoniot experiments with unsteady waves
journal, July 2014


First-principles equation of state of polystyrene and its effect on inertial confinement fusion implosions
journal, October 2015


Validation of the activity expansion method with ultrahigh pressure shock equations of state
journal, November 1997


COMPTRA04 - a Program Package to Calculate Composition and Transport Coefficients in Dense Plasmas
journal, March 2005


Electronic structure and bonding of β -rhombohedral boron using cluster fragment approach
journal, November 2005


First-principles simulations of warm dense lithium fluoride
journal, April 2017


Experiments and simulations on hot expanded boron
journal, February 2008


Path integral Monte Carlo simulations of warm dense sodium
journal, December 2016


β-Rhombohedral Boron: At the Crossroads of the Chemistry of Boron and the Physics of Frustration
journal, March 2013


Multiphase equation of state for carbon addressing high pressures and temperatures
journal, June 2014


Fermion nodes
journal, June 1991


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Equation of state of dense, partially degenerate, reacting plasmas
journal, September 1981


Viscosity and mutual diffusion of deuterium-tritium mixtures in the warm-dense-matter regime
journal, September 2010


Liquid-State Properties of a One-Component Plasma
journal, February 2006


A new quotidian equation of state (QEOS) for hot dense matter
journal, January 1988


A new global equation of state model for hot, dense matter
journal, September 1995


Equation of state, occupation probabilities and conductivities in the average atom Purgatorio code
journal, May 2007


Phase relations in boron at pressures up to 18 GPa and temperatures up to 2200 C
journal, January 2012


Hydrogen–Helium Mixtures at High Pressure
journal, June 2005


Structural and electronic properties of liquid boron from a molecular-dynamics simulation
journal, August 1995


A study of ALE simulations of Rayleigh–Taylor instability
journal, March 2001


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Explicit local exchange-correlation potentials
journal, October 1971


Strong Coupling and Degeneracy Effects in Inertial Confinement Fusion Implosions
journal, June 2010


Measurement of High-Pressure Shock Waves in Cryogenic Deuterium-Tritium Ice Layered Capsule Implosions on NIF
journal, August 2013


Dante soft x-ray power diagnostic for National Ignition Facility
journal, October 2004


Optical properties of plasmas based on an average-atom model
journal, May 2006


Path integrals in the theory of condensed helium
journal, April 1995


Liquid boron: X-ray measurements and ab initio molecular dynamics simulations
journal, April 2009


Determination of Phase Stability of Elemental Boron
journal, January 2015


Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994


Equilibrium p-T Phase Diagram of Boron: Experimental Study and Thermodynamic Analysis
journal, August 2013


Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas
journal, March 2018


Crystal stability of α - and β -boron
journal, March 2006


Electron Deformation Density in Rhombohedral α-Boron
journal, September 2001


Line-imaging velocimeter for shock diagnostics at the OMEGA laser facility
journal, November 2004


Statistical mechanics of Coulomb gases of arbitrary charge
journal, December 1974


Superhard Semiconducting Optically Transparent High Pressure Phase of Boron
journal, May 2009


First-principles equation of state and electronic properties of warm dense oxygen
journal, October 2015


Comparison of solid-state crystallization of boron polymorphs at ambient and high pressures
journal, March 2012


Molecular Dissociation in Hot, Dense Hydrogen
journal, February 1996


Phase diagram of boron crystals
journal, April 2017


Large-scale quantum mechanical simulations of high-Z metals
journal, July 2007


Imperfect Crystal and Unusual Semiconductor: Boron, a Frustrated Element
journal, February 2009


Equation of State of the Hydrogen Plasma by Path Integral Monte Carlo Simulation
journal, October 1994


Structure measurements of compressed liquid boron at megabar pressures
journal, August 2013


Liquid–liquid phase transition in hydrogen by coupled electron–ion Monte Carlo simulations
journal, April 2016


First-principles equation of state and shock compression predictions of warm dense hydrocarbons
journal, July 2017


Very-high-temperature molecular dynamics
journal, January 2006


Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013


Large-eddy and unsteady RANS simulations of a shock-accelerated heavy gas cylinder
journal, April 2015


Equation of state, adiabatic sound speed, and Grüneisen coefficient of boron carbide along the principal Hugoniot to 700 GPa
journal, November 2016


Development of Path Integral Monte Carlo Simulations with Localized Nodal Surfaces for Second-Row Elements
journal, October 2015


The National Ignition Facility: Ushering in a new age for high energy density science
journal, April 2009


A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984


Formation of composites in equilibrium plasmas
journal, January 1979


First-principles simulations and shock Hugoniot calculations of warm dense neon
journal, January 2015


Development and modeling of a polar-direct-drive exploding pusher platform at the National Ignition Facility
journal, July 2018


First-principles equation of state calculations of warm dense nitrogen
journal, February 2016


Purgatorio—a new implementation of the Inferno algorithm
journal, May 2006


High-mode Rayleigh-Taylor growth in NIF ignition capsules
journal, June 2010


Astrophysical Opacity
journal, January 1994


Inhomogeneous Electron Gas
journal, November 1964


Phase stability in α - and β -rhombohedral boron
journal, March 2007


An Optimized Method for Treating Long-Range Potentials
journal, March 1995


Phase Diagram of Hydrogen and a Hydrogen-Helium Mixture at Planetary Conditions by Quantum Monte Carlo Simulations
journal, January 2018


Equation of state and transport coefficients for dense plasmas
journal, January 2004


Simulations of dense atomic hydrogen in the Wigner crystal phase
journal, September 2006


Hugoniot and release measurements in diamond shocked up to 26 Mbar
journal, April 2017


Equation of state and shock compression of warm dense sodium—A first-principles study
journal, February 2017


First Principles Calculations of Shock Compressed Fluid Helium
journal, October 2006


Self-consistent field model for condensed matter
journal, December 1979


Thermal Properties of the Inhomogeneous Electron Gas
journal, March 1965


Simulation of quantum many-body systems by path-integral methods
journal, September 1984


First-principles equation-of-state table of deuterium for inertial confinement fusion applications
journal, December 2011


Thermodynamic Stability of Boron:  The Role of Defects and Zero Point Motion
journal, March 2007


OPAL Equation-of-State Tables for Astrophysical Applications
journal, January 1996


Experimental pressure-temperature phase diagram of boron: resolving the long-standing enigma
journal, September 2011


Calculation of a Deuterium Double Shock Hugoniot from Ab Initio Simulations
journal, December 2001


Inhomogeneous Electron Gas
journal, March 1973


    Works referencing / citing this record:

    Electronic structure of first and second row atoms under harmonic confinement
    journal, December 2019


    Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations
    journal, December 2019


    Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense MgSiO 3
    journal, January 2020


    Equation of state of boron nitride combining computation, modeling, and experiment
    journal, April 2019


    Pressure and energy of compressional shocks in two-dimensional Yukawa systems
    journal, October 2019