First-Principles Equation of State Database for Warm Dense Matter Computation

Abstract

We put together a first-principles equation of state (FPEOS) database for matter at extreme conditions by combining results from path integral Monte Carlo and density functional molecular dynamics simulations of the elements H, He, B, C, N, O, Ne, Na, Mg, Al and Si as well as the compounds LiF, B4C, BN, CH4, CH2, C2H3, CH, C2H, MgO, and MgSiO3. For all these materials, we provide the pressure and internal energy over a density-temperature range from ~0.5 to 50 g/cc and from ~10^4 to 10^9 K, which are based on ~5000 different first-principles simulations. We compute isobars, adiabats and shock Hugoniot curves in the regime of L and K shell ionization. Invoking the linear mixing approximation, we study the properties of mixtures at high density and temperature. We derive the Hugoniot curves for water and alumina as well as for carbon-oxygen, helium-neon, and CH-silicon mixtures. We predict the maximal shock compression ratios of H2O, H2O2, Al2O3, CO, and CO2 to be 4.61, 4.64, 4.64, 4.89, and 4.83, respectively. Finally we use the FPEOS database to determine the points of maximum shock compression for all available binary mixtures. We identify mixtures that reach higher shock compression ratios than their endmembers. We discuss trends common to all mixtures in pressure-temperature and particle-shock velocity spaces. In the supplementary material, we provide all FPEOS tables as well as computer codes for interpolation, Hugoniot calculations, and plots of various thermodynamic functions.

13 figures, will appear in Phys. Rev. E

References in corpus (17)

• Comparing Jupiter interior structure models to Juno gravity measurements and the role of a dilute core
• Hydrogen-Helium Mixtures in the Interiors of Giant Planets
• A new equation of state for dense hydrogen-helium mixtures
• Ab initio equations of state for hydrogen (H-REOS.3) and helium (He-REOS.3) and their implications for the interior of Brown Dwarfs
• All-Electron Path Integral Monte Carlo Simulations of Warm Dense Matter: Application to Water and Carbon Plasmas
• First Principles Calculations of Shock Compressed Fluid Helium
• Understanding Jupiter's Interior
• Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes
• Models of Saturn's Interior Constructed with Accelerated Concentric Maclaurin Spheroid Method
• First-principles Equation of State and Shock Compression Predictions of Warm Dense Hydrocarbons
• First-Principles Prediction of the Softening of the Silicon Shock Hugoniot Curve
• Properties of hydrogen, helium, and silicon dioxide mixtures in giant planet interiors
• Equation of state of warm-dense boron nitride combining computation, modeling, and experiment
• Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas
• Path Integral Monte Carlo and Density Functional Molecular Dynamics Simulations of Warm, Dense MgSiO${}_3$
• Equation-of-state model for shock compression of hot dense matter
• Magnesium Oxide at Extreme Temperatures and Pressures Studied with First-Principles Simulations