In order to provide a comprehensive theoretical description of MgSiO3 at extreme conditions, we combine results from path integral Monte Carlo and density functional molecular dynamics simulations and generate a consistent equation of state for this material. We consider a wide range of temperature and density conditions from 104 to 108 K and from 0.321 to 64.2 g/cm-3 (0.1- to 20-fold the ambient density). We study how the L and K shell electrons are ionized with increasing temperature and pressure. We derive the shock Hugoniot curve and compare with experimental results. Our Hugoniot curve is in good agreement with the experiments, and we predict a broad compression maximum that is dominated by the K shell ionization of all three nuclei while the peak compression ratio of 4.70 is obtained when the Si and Mg nuclei are ionized. To conclude, we analyze the heat capacity and structural properties of the liquid.
González-Cataldo, Felipe, et al. "Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense <math><msub><mi>MgSiO</mi><mn>3</mn></msub></math>." Physical Review B, vol. 101, no. 2, Jan. 2020. https://doi.org/10.1103/PhysRevB.101.024107
González-Cataldo, Felipe, Soubiran, François, Peterson, Henry, & Militzer, Burkhard (2020). Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense <math><msub><mi>MgSiO</mi><mn>3</mn></msub></math>. Physical Review B, 101(2). https://doi.org/10.1103/PhysRevB.101.024107
González-Cataldo, Felipe, Soubiran, François, Peterson, Henry, et al., "Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense <math><msub><mi>MgSiO</mi><mn>3</mn></msub></math>," Physical Review B 101, no. 2 (2020), https://doi.org/10.1103/PhysRevB.101.024107
@article{osti_1593521,
author = {González-Cataldo, Felipe and Soubiran, François and Peterson, Henry and Militzer, Burkhard},
title = {Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense <math><msub><mi>MgSiO</mi><mn>3</mn></msub></math>},
annote = {In order to provide a comprehensive theoretical description of MgSiO3 at extreme conditions, we combine results from path integral Monte Carlo and density functional molecular dynamics simulations and generate a consistent equation of state for this material. We consider a wide range of temperature and density conditions from 104 to 108 K and from 0.321 to 64.2 g/cm-3 (0.1- to 20-fold the ambient density). We study how the L and K shell electrons are ionized with increasing temperature and pressure. We derive the shock Hugoniot curve and compare with experimental results. Our Hugoniot curve is in good agreement with the experiments, and we predict a broad compression maximum that is dominated by the K shell ionization of all three nuclei while the peak compression ratio of 4.70 is obtained when the Si and Mg nuclei are ionized. To conclude, we analyze the heat capacity and structural properties of the liquid.},
doi = {10.1103/PhysRevB.101.024107},
url = {https://www.osti.gov/biblio/1593521},
journal = {Physical Review B},
issn = {ISSN PRBMDO},
number = {2},
volume = {101},
place = {United States},
publisher = {American Physical Society (APS)},
year = {2020},
month = {01}}
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
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2014https://doi.org/10.1098/rsta.2013.0076