An analytic and complete equation of state for condensed phase materials

Lozano, Eduardo; Cawkwell, Marc J.; Aslam, Tariq D.

doi:10.1063/5.0165249

An analytic and complete equation of state for condensed phase materials

Journal Article · Fri Sep 22 04:00:00 EDT 2023 · Journal of Applied Physics

DOI:https://doi.org/10.1063/5.0165249· OSTI ID:2007372

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Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Analytic equations of state (EOS) are intended to reproduce theoretical and experimental data in a single phase portion of the thermodynamic space. We devise a complete and thermodynamically consistent model with four distinct features: (1) a reference isotherm that remains thermodynamically stable, (2) a flexible specific heat model based on a fourth-order rational polynomial, (3) a Grüneisen parameter that depends on specific volume and temperature, and (4) pressure and internal energy functions that can be inverted analytically in temperature. The model aims to improve the accuracy of existing equations of state while remaining computationally efficient. To demonstrate its features, we include calibrations for single-crystal pentaerythritol tetranitrate (PETN), liquid nitromethane (NM), and hexagonal close-packed beryllium (Be) metal. The parameter optimization uses the specific heat capacity, Grüneisen parameter, and static compression curves obtained from density functional theory for the crystalline solids and molecular dynamics simulations for liquid NM. We also present a velocity autocorrelation function that yields accurate phonon densities of states for the EOS calibration from the molecular dynamics trajectories. Each of the three calibrations is constrained to enforce the ambient state from experimental measurements and validated against experimental Hugoniot data from multiple sources. We also include one-dimensional hydrodynamic simulations of the isentropic compression experiments for beryllium conducted at the Z facility.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 2007372

Report Number(s):: LA-UR--23-26933

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 12 Vol. 134; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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