Shock-induced metallization of polystyrene along the principal Hugoniot investigated by advanced thermal density functionals
To date, none of the ab-initio molecular dynamics simulations of polystyrene, often used as an ablator material in inertial confinement fusion targets, with the standard ground-state exchange-correlation (XC) functional in density-functional theory can satisfactorily agree with experiments in terms...
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Veröffentlicht in: | Physical review. B 2023-04, Vol.107 (15), Article 155116 |
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creator | Goshadze, R. M. N. Karasiev, Valentin V. Mihaylov, D. I. Hu, S. X. |
description | To date, none of the ab-initio molecular dynamics simulations of polystyrene, often used as an ablator material in inertial confinement fusion targets, with the standard ground-state exchange-correlation (XC) functional in density-functional theory can satisfactorily agree with experiments in terms of reflectivity measurements. Here, we use recently developed thermal strongly constrained and appropriately normed Laplacian dependent meta-generalized gradient approximation XC density functional (T-SCAN-L) and thermal hybrid XC density functional (KDT0) to show that the inclusion of thermal and inhomogeneity effects is crucial for accurate prediction of structural evolution and corresponding insulator-metal transition (IMT) during shock compression. Optical reflectivity calculated as an indicator of IMT is in perfect accord with experimental data. |
doi_str_mv | 10.1103/PhysRevB.107.155116 |
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title | Shock-induced metallization of polystyrene along the principal Hugoniot investigated by advanced thermal density functionals |
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