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$\times$10${}^4$-5.2$\times$10${}^8$ K) and densities (0.25-49 g/cm${}^3$), and experimental shock Hugoniot data at unprecedented high pressures (5608$\pm$118 GPa). The calculations are performed with full, 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 $<$5% in pressure) at 5.1$\times$10${}^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 study the performance sensitivity of a polar direct-drive exploding pusher platform to pressure variations based on comparison of the first-principles calculations with LEOS 50 via 1D hydrodynamic simulations. The results are valuable for future theoretical and experimental studies and engineering design in high energy density research. (LLNL-JRNL-748227)

arXiv comment12 pages, 9 figures, 2 tables

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Cited by in corpus (14)

• First-Principles Equation of State Database for Warm Dense Matter Computation
• First principles simulations of dense hydrogen
• Equation of state of warm-dense boron nitride combining computation, modeling, and experiment
• Path Integral Monte Carlo and Density Functional Molecular Dynamics Simulations of Warm, Dense MgSiO${}_3$
• Magnesium Oxide at Extreme Temperatures and Pressures Studied with First-Principles Simulations
• Combining stochastic density functional theory with deep potential molecular dynamics to study warm dense matter
• Benchmarking boron carbide equation of state using computation and experiment
• Thermal and Pressure Ionization in Warm, Dense MgSiO${}_3$ Studied with First-Principles Computer Simulations
• Structural Motifs and Bonding in Two Families of Boron Structures Predicted at Megabar Pressures
• Comparison of ablators for the polar direct drive exploding pusher platform
• Phase transformation in boron under shock compression
• Nature of the bonded-to-atomic transition in liquid silica to TPa pressures
• First-principles Equations of State and Structures of Liquid Metals in Multi-megabar Conditions
• Opacity of Shock-Heated Boron Plasmas