Development of a Multiphase Beryllium Equation of State and Physics-based Variations

We construct a family of beryllium (Be) multiphase equation of state (EOS) models that consists of a baseline ("optimal") EOS and variations on the baseline to account for physics-based uncertainties. The Be baseline EOS is constructed to reproduce a set of self-consistent data and theory including known phase boundaries, the principal Hugoniot, isobars, and isotherms from diamond-anvil cell experiments. Three phases are considered, including the known hexagonal closed-packed (hcp) phase, the liquid, and the theoretically predicted high-pressure body-centered cubic (bcc) phase. Since both the high-temperature liquid and high-pressure bcc phases lack any experimental data, we carry out ab initio density functional theory (DFT) calculations to obtain new information about the EOS properties for these two regions. At extremely high temperature conditions (>87 eV), DFT-based quantum molecular dynamics simulations are performed for multiple liquid densities using the state-of-the-art Spectral Quadrature methodology in order to validate our selected models for the ion- and electron-thermal free energies of the liquid. We have also performed DFT simulations of hcp and bcc with different exchange-correlation functionals to examine their impact on bcc compressibility, which bound the hcp-bcc transition pressure to within 4 ± 0.5 Mbar. Our baseline EOS predicts the first density maximum along the Hugoniot to be 4.4-fold in compression, while the hcp-bcc-liquid triple-point pressure is predicted to be at 2.25 Mbar. In addition to the baseline EOS, we have generated eight variations to accommodate multiple sources of potential uncertainties such as (1) the choice of free-energy models, (2) differences in theoretical treatments, (3) experimental uncertainties, and (4) lack of information. These variations are designed to provide a reasonable representation of nonstatistical uncertainties for the Be EOS and may be used to assess its sensitivity to different inertial-confinement fusion capsule designs.