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

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.

doi:10.1103/PhysRevE.98.023205

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

Journal Article · 22 August 2018 · Physical Review E

DOI: https://doi.org/10.1103/PhysRevE.98.023205 · OSTI ID:1512581

Zhang, Shuai ^[1]; Militzer, Burkhard ^[2]; Gregor, Michelle C. ^[1]; Caspersen, Kyle ^[1]; Yang, Lin H. ^[1]; Gaffney, Jim ^[1]; Ogitsu, Tadashi ^[1]; Swift, Damian ^[1]; Lazicki, Amy ^[1]; Erskine, D. ^[1]; London, Richard A. ^[1]; Celliers, P. M. ^[1]; Nilsen, Joseph ^[1]; Sterne, Philip A. ^[1]; Whitley, Heather D. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of California, Berkeley, CA (United States)

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.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344; SC0016248

OSTI ID:: 1512581

Report Number(s):: LLNL-JRNL-748227; 933253

Journal Information:: Physical Review E, Journal Name: Physical Review E Journal Issue: 2 Vol. 98; ISSN PLEEE8; ISSN 2470-0045

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Electronic structure of first and second row atoms under harmonic confinement Robles‐Navarro, Andrés; Fuentealba, Patricio; Muñoz, Francisco International Journal of Quantum Chemistry, Vol. 120, Issue 7 https://doi.org/10.1002/qua.26132	journal	December 2019
Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations Soubiran, François; González-Cataldo, Felipe; Driver, Kevin P. The Journal of Chemical Physics, Vol. 151, Issue 21 https://doi.org/10.1063/1.5126624	journal	December 2019
Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense MgSiO 3 González-Cataldo, Felipe; Soubiran, François; Peterson, Henry Physical Review B, Vol. 101, Issue 2 https://doi.org/10.1103/physrevb.101.024107	journal	January 2020
Equation of state of boron nitride combining computation, modeling, and experiment Zhang, Shuai; Lazicki, Amy; Militzer, Burkhard Physical Review B, Vol. 99, Issue 16 https://doi.org/10.1103/physrevb.99.165103	journal	April 2019
Pressure and energy of compressional shocks in two-dimensional Yukawa systems Lin, Wei; Murillo, M. S.; Feng, Yan Physical Review E, Vol. 100, Issue 4 https://doi.org/10.1103/physreve.100.043203	journal	October 2019

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