First-principles equation-of-state table of beryllium based on density-functional theory calculations

摘要

Beryllium has been considered a superior ablator material for inertial confinement fusion (ICF) target designs. An accurate equation-of-state (EOS) of beryllium under extreme conditions is essential for reliable ICF designs. Based on density-functional theory (DFT) calculations, we have established a wide-range beryllium EOS table of density ρ = 0.001 to 500 g/cm³ and temperature T = 2000 to 10⁸ K. Our first-principle equation-of-state (FPEOS) table is in better agreement with the widely used SESAME EOS table (SESAME 2023) than the average-atom INFERNO and Purgatorio models. For the principal Hugoniot, our FPEOS prediction shows ∼10% stiffer than the last two models in the maximum compression. Although the existing experimental data (only up to 17 Mbar) cannot distinguish these EOS models, we anticipate that high-pressure experiments at the maximum compression region should differentiate our FPEOS from INFERNO and Purgatorio models. Comparisons between FPEOS and SESAME EOS for off-Hugoniot conditions show that the differences in the pressure and internal energy are within ∼20%. By implementing the FPEOS table into the 1-D radiation–hydrodynamic code LILAC, we studied the EOS effects on beryllium-shell–target implosions. The FPEOS simulation predicts higher neutron yield (∼15%) compared to the simulation using the SESAME 2023 EOS table.