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Atom-in-jellium equations of state in the high-energy-density regime.
- Source :
-
Physical review. E [Phys Rev E] 2019 Jun; Vol. 99 (6-1), pp. 063210. - Publication Year :
- 2019
-
Abstract
- Recent path-integral Monte Carlo and quantum molecular dynamics simulations have shown that computationally efficient average-atom models can predict thermodynamic states in warm dense matter to within a few percent. One such atom-in-jellium model has typically been used to predict the electron-thermal behavior only, although it was previously developed to predict the entire equation of state (EOS). We report completely atom-in-jellium EOS calculations for Be, Al, Si, Fe, and Mo, as elements representative of a range of atomic number and low-pressure electronic structure. Comparing the more recent method of pseudoatom molecular dynamics, atom-in-jellium results were similar: sometimes less accurate, sometimes more. All these techniques exhibited pronounced effects of electronic shell structure in the shock Hugoniot which are not captured by Thomas-Fermi based EOS. These results demonstrate the value of a hierarchical approach to EOS construction, using average-atom techniques with shell structure to populate a wide-range EOS surface efficiently, complemented by more rigorous three-dimensional multiatom calculations to validate and adjust the EOS.
Details
- Language :
- English
- ISSN :
- 2470-0053
- Volume :
- 99
- Issue :
- 6-1
- Database :
- MEDLINE
- Journal :
- Physical review. E
- Publication Type :
- Academic Journal
- Accession number :
- 31330676
- Full Text :
- https://doi.org/10.1103/PhysRevE.99.063210