Improved first-principles equation-of-state table of deuterium for high-energy-density applications

We present a first-principles equation-of-state (EOS) table of deuterium aimed at improving the previously established first-principles equation-of-state table (FPEOS) [S. X. Hu et al., Phys. Rev. B 84, 224109 (2011); S. X. Hu et al., Phys. Plasmas 22, 056304 (2015)]. The EOS table presented here, referred to as iFPEOS, introduces (1) a universal density functional theory (DFT) treatment of all density and temperature conditions, (2) a fully consistent treatment of exchange-correlation (XC) thermal effects across the entire range of temperatures covered, and (3) quantum treatment of ions. Based on ab initio molecular dynamics driven by thermal density functional theory, iFPEOS includes density points in the range 1x10(-3) <= rho <= 1.6x10(3) g/cm(3) and temperature points in the range 800 K <= T <= 256 MK, thus covering the challenging warm dense matter (WDM) regime. For an improved description of the electronic structure, iFPEOS employs an advanced free-energy XC density functional with explicit temperature dependence, which is at the metageneralized gradient approximation level of DFT. We use the latest orbital-free free-energy density functional for the high-temperature regime where it shows excellent agreement with standard Mermin-Kohn-Sham DFT. For quantum treatment of ions we use path-integral molecular dynamics in order to take into account nuclear quantum effects. Results are compared to other EOS models and most recent experimental measurements of deuterium properties such as the molecular-to-atomic fluid transition, the principal and reshock Hugoniot, and sound speed. We find that iFPEOS provides an improved agreement with experimental data compared to other first-principles EOS models in the WDM regime for pressures up to 200 GPa and temperatures up to 60 000 K. For higher pressures and temperatures, however, iFPEOS is in agreement with other models in predicting lower compressibility and higher sound speed along the Hugoniot, compared to experiment.

Automated summary

This study presents a new first-principles equation-of-state (EOS) table of deuterium, iFPEOS, which introduces a universal density functional theory, consistent treatment of exchange-correlation thermal effects, and quantum treatment of ions. The results show improved agreement with experimental data compared to other first-principles EOS models in the challenging warm dense matter (WDM) regime.