First-Principles Prediction of the Softening of the Silicon Shock Hugoniot Curve

Shock compression of silicon (Si) under extremely high pressures (>100 Mbar) was investigated by using two first-principles methods of orbital-free molecular dynamics (OFMD) and path integral Monte Carlo (PIMC). While pressures from the two methods agree very well, PIMC predicts a second compress...

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Bibliographic Details
Published in:arXiv.org 2016-08
Main Authors: Hu, S X, Militzer, B, Collins, L A, Driver, K P, Kress, J D
Format: Article
Language:English
Subjects:
Computer simulation
Density functional theory
Equations of state
First principles
Hugoniot curves
Ionization
Low pressure
Molecular dynamics
Monte Carlo simulation
Predictions
Silicon
Softening
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Summary:Shock compression of silicon (Si) under extremely high pressures (>100 Mbar) was investigated by using two first-principles methods of orbital-free molecular dynamics (OFMD) and path integral Monte Carlo (PIMC). While pressures from the two methods agree very well, PIMC predicts a second compression maximum because of 1s electron ionization that is absent in OFMD calculations since Thomas-Fermi-based theories lack shell structure. The Kohn-Sham density functional theory is used to calculate the equation of state (EOS) of warm dense silicon for low-pressure loadings (P < 100 Mbar). Combining these first-principles EOS results, the principal shock Hugoniot curve of silicon for pressures varying from 1 Mbar to above 10 Gbar was derived. We find that silicon is 20% or more softer than what was predicted by widely-used EOS models. Existing high-pressure experimental data (P = 1 - 2 Mbar) seem to indicate this softening behavior of Si, which calls for future strong-shock experiments (P > 10 Mbar) to benchmark our results.
ISSN:2331-8422
DOI:10.48550/arxiv.1608.07517