Using two first-principles computer simulation techniques, path integral Monte Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging from 0.43 to 86.11 g cm–3 and temperatures from 20,000 K to 5×108 K. These conditions are relevant for the interiors of giant planets and stars as well as for shock compression measurements and inertial confinement fusion experiments. Here, we study ionization mechanisms and the electronic structure of magnesium as a function of density and temperature. We show that the L shell electrons, 2s and 2p energy bands, merge at high densities. This results in gradual ionization of the L-shell with increasing density and temperature. In this regard, Mg differs from MgO, which is also reflected in the shape of its principal shock Hugoniot curve. For Mg, we predict a single broad pressure-temperature region, where the shock compression ratio is approximately 4.9. Mg thus differs from Si and Al plasmas that exhibit two well-separated compression maxima on the Hugoniot curve for L and K shell ionizations. Finally, we study multiple shocks and effects of preheat and precompression.
González-Cataldo, Felipe, et al. "Equation of state of hot, dense magnesium derived with first-principles computer simulations." Physics of Plasmas, vol. 27, no. 9, Sep. 2020. https://doi.org/10.1063/5.0017555
González-Cataldo, Felipe, Soubiran, François, & Militzer, Burkhard (2020). Equation of state of hot, dense magnesium derived with first-principles computer simulations. Physics of Plasmas, 27(9). https://doi.org/10.1063/5.0017555
González-Cataldo, Felipe, Soubiran, François, and Militzer, Burkhard, "Equation of state of hot, dense magnesium derived with first-principles computer simulations," Physics of Plasmas 27, no. 9 (2020), https://doi.org/10.1063/5.0017555
@article{osti_1784747,
author = {González-Cataldo, Felipe and Soubiran, François and Militzer, Burkhard},
title = {Equation of state of hot, dense magnesium derived with first-principles computer simulations},
annote = {Using two first-principles computer simulation techniques, path integral Monte Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging from 0.43 to 86.11 g cm–3 and temperatures from 20,000 K to 5×108 K. These conditions are relevant for the interiors of giant planets and stars as well as for shock compression measurements and inertial confinement fusion experiments. Here, we study ionization mechanisms and the electronic structure of magnesium as a function of density and temperature. We show that the L shell electrons, 2s and 2p energy bands, merge at high densities. This results in gradual ionization of the L-shell with increasing density and temperature. In this regard, Mg differs from MgO, which is also reflected in the shape of its principal shock Hugoniot curve. For Mg, we predict a single broad pressure-temperature region, where the shock compression ratio is approximately 4.9. Mg thus differs from Si and Al plasmas that exhibit two well-separated compression maxima on the Hugoniot curve for L and K shell ionizations. Finally, we study multiple shocks and effects of preheat and precompression.},
doi = {10.1063/5.0017555},
url = {https://www.osti.gov/biblio/1784747},
journal = {Physics of Plasmas},
issn = {ISSN 1070-664X},
number = {9},
volume = {27},
place = {United States},
publisher = {American Institute of Physics (AIP)},
year = {2020},
month = {09}}
Univ. of California, San Diego, CA (United States)
Sponsoring Organization:
Comisión Nacional de Investigación Científica y Tecnológica (CONICYT); European Commission (EC); National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
NA0003842; SC0016248
OSTI ID:
1784747
Alternate ID(s):
OSTI ID: 1659350
Journal Information:
Physics of Plasmas, Journal Name: Physics of Plasmas Journal Issue: 9 Vol. 27; ISSN 1070-664X
Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 606, Issue 1-2https://doi.org/10.1016/j.nima.2009.03.254
Militzer, Burkhard; Hubbard, William B.; Elert, Mark
SHOCK COMPRESSION OF CONDENSED MATTER - 2007: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedingshttps://doi.org/10.1063/1.2832986