Seth Root

Shock compression of hydrocarbon foam to 200 GPa: Experiments, atomistic simulations, and mesoscale hydrodynamic modeling

Hydrocarbon foams are versatile materials extensively used in high energy-density physics (HEDP) experiments. However, little data exist above 100 GPa, where knowledge of the behavior is particularly important for designing, analyzing, and optimizing HEDP experiments. The complex internal structure and properties of foam call for a multi-scale modeling effort validated by experimental data. We present results from experiments, classical molecular dynamics simulations, and mesoscale hydrodynamic modeling of poly(4-methyl-1-pentene) (PMP) foams under strong shock compression. Experiments conducted using the Z-machine at Sandia National Laboratories shock compress ∼0.300 g/cm3 density PMP foams to 185 GPa. Molecular dynamics (MD) simulations model shock compressed PMP foam and elucidate behavior of the heterogeneous foams at high pressures. The MD results show quantitative agreement with the experimental data, while providing additional information about local temperature and dissociation. Three-dimensional ...

Optical and transport properties of dense liquid silica

Using density-functional-theory based molecular dynamics and the Kubo-Greenwood linear response theory, we evaluated the high-pressure equation of state and the optical and transport properties of quartz and fused silica shock-compressed to 2000 GPa. The computed Hugoniots and corresponding optical reflectivity values are in very good agreement with published data for quartz, and new data that we obtained on fused silica using magnetically launched flyer plate experiments. The rise of optical reflectivity upon shock compression appears to be primarily a temperature-driven mechanism, which is relatively insensitive to small density variation. We observed that the electrical conductivity does not display Drude-like frequency dependence, especially at lower temperatures. In addition, the Wiedemann-Franz relation between electrical and thermal conductivities was found to be invalid. It suggests that even at three-fold compression, warm dense liquid silica on the Hugoniot curve is still far away from the degenerate limit.

Ethane-Xenon Mixtures under Shock Conditions.

Mixtures of light elements with heavy elements are important in inertial confinement fusion. We explore the physics of molecular scale mixing through a validation study of equation of state (EOS) properties. Density functional theory molecular dynamics (DFT-MD) at elevated temperature and pressure is used to obtain the thermodynamic state properties of pure xenon, ethane, and various compressed mixture compositions along their principal Hugoniots. In order to validate these simulations, we have performed shock compression experiments using the Sandia Z-Machine. A bond tracking analysis correlates the sharp rise in the Hugoniot curve with the completion of dissociation in ethane. Furthermore, the DFT-based simulation results compare well with the experimental data along the principal Hugoniots and are used to provide insight into the dissociation and temperature along the Hugoniots as a function of mixture composition. Interestingly, we find that the compression ratio for complete dissociation is similar for several compositions suggesting a limiting compression for C-C bonded systems.

Mesoscale simulation of shocked poly-(4-methyl-1-pentene) (PMP) foams.

Hydrocarbon foams are commonly used in high energy-density physics (HEDP) applications, for example as tamper and ablation materials for dynamic materials or inertial confinement fusion (ICF) experiments, and as such are subject to shock compression from tens to hundreds of GPa. Modeling of macro-molecular materials like hydrocarbon foams is challenging due to the heterogeneous character of the polymers and the complexity of voids and large-scale structure. Under shock conditions, these factors contribute to a relatively larger uncertainty of the post-shock state compared to that encountered for homogenous materials; therefore a quantitative understanding of foams under strong dynamic compression is sought. We use Sandias ALEGRA-MHD code to simulate 3D mesoscale models of poly-(4-methyl-1-pentene) (PMP) foams. We devise models of the initial polymer-void structure of the foam and analyze the statistical properties of the initial and shocked states. We compare the simulations to multi-Mbar shock experimen...

LOADING PATH DEPENDENCE OF INELASTIC BEHAVIOR: X‐CUT QUARTZ

Shock and shockless compression methods were used to examine the loading path and rate dependence of single crystal x‐cut quartz. Analysis of the transmitted wave profiles show remarkably different behavior between shock and shockless loaded samples. Shock loaded x‐cut quartz shows inelastic deformation below 5 GPa. Ramp loaded samples do not show inelastic behavior until approximately 9 GPa, with the onset of this behavior dependent on sample thickness. The results demonstrate that both loading path and rate play important roles in the inelastic behavior of materials.

Equation of state of argon : experiments on Z, density functional theory (DFT) simulations, and wide-range model.

Over the last few years, first-principles simulations in combination with increasingly accurate shock experiments at multi-Mbar pressure have yielded important insights into how matter behaves under shock loading. Noble gases like argon are particularly interesting to study as a model system due to the closed shell electronic structure that results in a weak interatomic interaction at normal conditions followed by pronounced ionization and strong interaction under compression. Cryogenic argon is also optically transparent while shocked argon is metallic, displaying a reflective shock front, thus allowing for shock velocity measurement to very high precision. In this report, we present experimental results for shock compression of liquid cryogenic argon to several Mbar using magnetically accelerated flyers on the Z machine, first-principles simulations based on Density Functional Theory, and an analysis of tabular equations of state (EOS) for argon, including a newly developed wide-range EOS model.

Loading path and rate dependence of inelastic deformation: x-cut quartz

Shockless compression experiments were performed on x-cut quartz single crystals to examine the effect of loading path and rate on the inelastic behavior. The Lagrangian wave velocity and stress were determined from the measured particle velocities and compared to the previously measured elastic values. The data show that x-cut quartz remains essentially elastic up to stresses greater than 10GPa during ramp loading, but that the elastic yield behavior is dependent on the sample thickness. These results indicate that the elastic response of x-cut quartz is dependent on the loading path, rate, and sample thickness.

Shock compression response of poly(4-methyl-1-pentene) plastic to 985 GPa

Poly(4-methyl-1-pentene) plastic (PMP) is a hydrocarbon polymer with potential applications to inertial confinement fusion experiments and as a Hugoniot impedance matching standard for equation of state experiments. Using Sandias Z-machine, we performed a series of flyer plate experiments to measure the principal Hugoniot and reshock states of PMP up to 985 GPa. The principal Hugoniot measurements validate density functional theory (DFT) calculations along the Hugoniot. The DFT calculations are further analyzed using a bond tracking method to understand the dissociation pathway under shock compression. Complete dissociation occurs at a compression factor similar to other sp3-hybridized, C-C bonded systems, which suggests a limiting compression for C-C bonds. The combined experimental and DFT results provide a solid basis for constructing an equation of state model for PMP.

High-pressure shock behavior of WC and Ta2O5 powders.

Planar shock experiments were conducted on granular tungsten carbide (WC) and tantalum oxide (Ta{sub 2}O{sub 5}) using the Z machine and a 2-stage gas gun. Additional shock experiments were also conducted on a nearly fully dense form of Ta{sub 2}O{sub 5}. The experiments on WC yield some of the highest pressure results for granular materials obtained to date. Because of the high distention of Ta{sub 2}O{sub 5}, the pressures obtained were significantly lower, but the very high temperatures generated led to large contributions of thermal energy to the material response. These experiments demonstrate that the Z machine can be used to obtain accurate shock data on granular materials. The data on Ta{sub 2}O{sub 5} were utilized in making improvements to the P-{lambda} model for high pressures; the model is found to capture the results not only of the Z and gas gun experiments but also those from laser experiments on low density aerogels. The results are also used to illustrate an approach for generating an equation of state using only the limited data coming from nanoindentation. Although the EOS generated in this manner is rather simplistic, for this material it gives reasonably good results.

Uncertainties in Low-Pressure Shock Experiments on Heterogeneous Materials

Understanding and quantifying the uncertainties in experimental results are crucial to properly interpreting simulations based on those results. While methods are reasonably well established for estimating those uncertainties in high-pressure shock experiments on homogeneous materials, it is much more difficult to treat relatively low-pressure experiments where shock rise times are significant and material strength is not negligible. Sample heterogeneity further complicates the issue, especially when that heterogeneity is not characterized in each sample. Here, we extend the Monte Carlo impedance matching approach used in high-pressure Z experiments to low-pressure experiments on heterogeneous porous materials. The approach incorporates uncertainties not only in the equation of state of the impedance matching standard but also those associated with its strength. In addition, we also examine approaches for determining material heterogeneity and evaluate its effect on the experimental results.