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 )