Abstract
We perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of aluminum. Our equation of state (EOS) simulations cover a wide density-temperature range of and K. Since PIMC and DFT-MD accurately treat effects of the atomic shell structure, we find two compression maxima along the principal Hugoniot curve attributed to K-shell and L-shell ionization. The results provide a benchmark for widely used EOS tables, such as SESAME, QEOS, and models based on Thomas-Fermi and average-atom techniques. A subsequent multishock analysis provides a quantitative assessment for how much heating occurs relative to an isentrope in multishock experiments. Finally, we compute heat capacity, pair-correlation functions, the electronic density of states, and to reveal the evolution of the plasma structure and ionization behavior.
10 More- Received 17 October 2017
- Revised 19 April 2018
DOI:https://doi.org/10.1103/PhysRevE.97.063207
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