Path integral Monte Carlo simulations of warm dense aluminum

• Published in: Physical review. E 2018-06, Vol.97 (6-1), p.063207-063207, Article 063207
• Main Authors: Driver, K P, Soubiran, F, Militzer, B
• Format: Article
• Language: English
• Subjects: 70 PLASMA PHYSICS AND FUSION TECHNOLOGY; Equation of State; Physics - Plasma physics; Sciences of the Universe
• ISSN: 2470-0045; 2470-0053
• DOI: 10.1103/PhysRevE.97.063207

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 0.1-32.4gcm^{-3} and 10^{4}-10^{8} 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 〈Z〉 to reveal the evolution of the plasma structure and ionization behavior.