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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Tunable noninteracting free-energy density functionals for high-energy-density physics applications

In this work, we introduce the concept of a tunable noninteracting free-energy density functional and present two examples realized: (i) via a simple one-parameter convex combination of two existing functionals and (ii) via the construction of a generalized gradient approximation (GGA) enhancement factor that contains one free parameter and is designed to satisfy a set of incorporated constraints. Functional (i), constructed as a combination of the local Thomas–Fermi and a pseudopotential-adapted GGA for the noninteracting free-energy, has already demonstrated its practical usability for establishing the high temperature end of the equation of state of deuterium [Phys. Rev. B 104, 144104 (2021)] and CHON resin [Phys. Rev. E 106, 045207 (2022)] for inertial confinement fusion applications. Hugoniot calculations for liquid deuterium are given as another example of how the application of computationally efficient orbital-free density functional theory (OF-DFT) can be utilized with the employment of the developed functionals. Once the functionals have been tuned such that the OF-DFT Hugoniot calculation matches the Kohn–Sham solution at some low-temperature point, agreement with the reference Kohn–Sham results for the rest of the high temperature Hugoniot path is very good with relative errors for compression and pressure on the order of 2% or less.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1980

Anorthite - Thermal equation of state to high pressures

New shock-wave data are presented for anorthite from which a full high-temperature, high-pressure equation of state is derived. Whereas anorthite has relatively low values of thermal expansion and Grueneisen parameter at zero pressure, it is found that these attain relatively high values in the high density state corresponding to the high-pressure phase Hugoniot but decrease upon compression as expected. It is noted that higher order anharmonic contributions decrease more rapidly with pressure and that the thermal expansion therefore saturates to a high temperature value at pressures above about 100 GPa. Reduction of the Hugoniot data permits shock temperatures to be calculated; it also yields a principal adiabat for the high pressure branch of the Hugoniot. The initial bulk modulus of this adiabat is essentially identical to that of anorthite, whereas the initial density is about 3.40 Mg/cu m.

Jeanloz, R.↗
NASA NTRS1991

Equation of state of heated glassy carbon

New Hugoniot data are presented for glassy carbon preheated to 1550 K and shocked to 20 GPa. The high-temperature Hugoniot is very similar to the principal Hugoniot. This results argues against the diffusional mechanism for the shock-induced transformaton of amorphous carbon to diamond, although the present results are obviously limited to below 20 GPa. This study provides the first Higoniot data for carbon preheated to significantly high temperatures.

Sekine, Toshimori↗
NASA NTRS1994

The subcritical, quasi-parallel, switch-on shock

The conditions that lead to subcritical, quasi-parallel bow shocks are very rare. Even more rarely, a subcritical, quasi-parallel shock can also be termed a switch-on shock, where the tangential component of the magnetic field, which is very small upstream, is said to 'switch on' downstream. The Rankine-Hugoniot conservation relations predict that the jump in the tangential component of the magnetic field across the shock is very large for these upstream conditions. In this study, we find that the measured jumps in the plasma conditions are in accord with predictions made by the Rankine-Hugoniot conservation relations. The structure of the switch-on shock, not predicted by the Rankine-Hugoniot equations, is very similar to that of the subcritical, quasi-perpendicular shock, with the exception that the precursor wave in front of the shock ramp damps more slowly.

Farris, M. H.↗
DOE OSTI2024

Shock compression of crystalline TeO 2 to the high-pressure fluid regime: Insights from ab initio molecular dynamics simulations

The shock response of fully-dense and porous crystalline tellurium dioxide (TeO 2 ⁠) to the high-pressure and high-temperature fluid regime was investigated within the framework of density functional theory with Mermin’s generalization to finite temperatures. The principal and porous shock Hugoniot curves were predicted from canonical ab initio molecular dynamics (AIMD) simulations, with the phase space sampled along isotherms up to 80 000 K, for densities ranging from ρ = 3 to 17 g/cm 3 . The polymorphs investigated are α-TeO 2 paratellurite (⁠P4 1 2 1 2), TeO 2 cotunnite (⁠Pnma⁠), and TeO 2 post-cotunnite (⁠P2 1 /m⁠). Based on the discontinuity found in the calculated U s – u p slope of TeO 2 post-cotunnite at a shock velocity of U s ≃ 8.35km/s and a particle velocity of u p ≃ 3.64 km/s, the shock melting temperature and pressure are predicted to be ≃ 6500 K and ≃ 170 GPa. Results from the AIMD simulations are in line with the static compression data of TeO 2 paratellurite and cotunnite, and with the recent shock Hugoniot data for single-crystal α- TeO 2 for pressures up to 85 GPa, obtained using the inclined-mirror method and the velocity interferometer system for any reflector combined with powder gun and two-stage light-gas gun.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Stability of the fcc phase in shocked nickel up to 332 GPa

Despite making up 5-20 wt.% of Earth’s predominantly iron core, the melting properties of elemental nickel at core conditions remain poorly understood, due largely to a dearth of experimental data. We present here an in situ X-ray diffraction study performed on laser shock-compressed samples of bulk nickel, reaching pressures up to ~ 500 GPa. Hugoniot states of nickel were targeted using a flat-top laser drive, with in situ X-ray diffraction data collected using the Linac Coherent Light Source. Rietveld methods were used to determine the densities of the shocked states from the measured diffraction data, while peak pressures were determined using a combination of measured particle velocities, shock transit times, hydrodynamic simulations, and laser intensity calibrations. We observed solid compressed face-centered cubic (fcc) Ni up to at least 332 ± 30 GPa along the Hugoniot—significantly higher than expected from the majority of melt lines that have been proposed for nickel. We also bracket the partial melting onset to between 377 ± 38 GPa and 486 ± 35 GPa.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Shock compression of single-crystal austenitic FeCr18Ni12.5 stainless steel to 60 GPa

We measured the austenitic FeCr18Ni12.5 stainless steel Hugoniot as a function of crystallographic direction to approximately 60 GPa. We shock-compressed FeCr18Ni12.5 samples oriented along $\langle$100$\rangle$, $\langle$110$\rangle$, and $\langle$111$\rangle$ to mean stresses ranging 30.5–58.1 GPa via Ta plate impact in a large-bore powder gun and measured the free-surface velocities with laser interferometry. We unambiguously observed the largest post-shock free-surface velocity along $\langle$100$\rangle$ in each experiment, which consequently produced the lowest shock velocity along that orientation. However, the propagation of experimental uncertainties through the impedance matching scheme used to compute the shock velocity produced sufficient uncertainty overlap to preclude definitive conclusion of Hugoniot anisotropy.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Shock equation of state experiments in MgO up to 1.5 TPa and the effects of optical depth on temperature determination

Laser-driven shock compression enables an experimental study of phase transitions at unprecedented pressures and temperatures. One example is the shock Hugoniot of magnesium oxide (MgO), which crosses the B1–B2-liquid triple point at 400–600 GPa, 10 000–13 000 K (0.86–1.12 eV). MgO is a major component within the mantles of terrestrial planets and has long been a focus of high-pressure research. Here, we combine time-resolved velocimetry and pyrometry measurements with a decaying shock platform to obtain pressure–temperature data on MgO from 300 to 1500 GPa and 9000 to 50 000 K. Pressure–temperature–density Hugoniot data are reported at 1500 GPa. These data represent the near-instantaneous response of an MgO [100] single crystal to shock compression. We report on a prominent temperature anomaly between 400 and 460 GPa, in general agreement with previous shock studies, and draw comparison with equation-of-state models. We provide a detailed analysis of the decaying shock compression platform, including a treatment of a pressure-dependent optical depth near the shock front. We show that if the optical depth of the shocked material is larger than 1 μm, treating the shock front as an optically thick gray body will lead to a noticeable overestimation of the shock temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Shock-induced chemistry and high strain-rate viscoelastic behavior of a phenolic polymer

We use impact experiments and a finite element model (up to 1.2 GPa), and molecular dynamics simulations (up to 60 GPa), to examine the behavior of a phenolic polymer under shock compression, spanning both nonreactive and reactive regimes. In the nonreactive regime, relaxation following compression at strain rates of ∼105 s−1 can be explained by viscoelasticity observed at ordinary laboratory rates (≲1 s−1) by accounting for the temperature dependence of the phenolic β-transition. Reasonable agreement is found between the measured shock Hugoniot up to 1.2 GPa and molecular dynamics simulation for cross-linked structures of comparable density. We also observed a first-order mechanical transition near 0.36 GPa shock stress and estimated a spall strength of 0.102 GPa and Hugoniot elastic limit of 1–2 GPa. The shock stress is found to vary up to 24% among phenolics made with different resin and/or cure processes. Finally, molecular dynamics simulations are used to identify a reactive regime at shock pressures ≳20 GPa that is characterized by chemically driven, rate-dependent relaxation processes, including dehydrogenation and dehydration reactions that promote the formation of a dense, highly cross-linked carbonaceous solid and the release of light volatiles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1968

Material Properties Measurements for Selected Materials

Hugoniot equation of state measurements were made on Coconino sandstone, Vacaville basalt, Kaibab limestone, Mono Crater, pumice and Zelux (a polycarbonate resin) for pressures to 2 Mb. A single data point was obtained for fused quartz at 1.6 Mb. In addition to the hugoniot studies, the uniaxial compressive stress behavior of Vacaville basalt and Zelux was investigated at strain rates from about 10(exp -5)/sec to 10(exp 3)/second. The data presented include the stress - strain relations as a function of strain rate for these two materials.

Green, S. J.↗
NASA NTRS1974

Hypervelocity impact heating of porous aluminum

Estimates of the thermal energy and other properties of the postshock condition are obtained for porous aluminum targets impacted by iron or aluminum projectiles, in the shock pressure range between about 0.4 and 8 Mbar. The starting point is the determination of a distinct Hugoniot equation for each value of porosity, from available experimental data. Rankine-Hugoniot equations and a Mie-Gruneisen equation of state supply the relations necessary for finding the thermodynamic properties of adiabatically relaxed materials. The results are of interest in such fields as ablation studies, meteoritics, and lunar topography.

Rehfuss, D. E.↗
NASA NTRS1975

Experimental shock metamorphism of maximum microcline

A series of recovery experiments are conducted to study the behavior of single-crystal perthitic maximum microcline shock-loaded to a peak pressure of 417 kbar. Microcline is found to deform in a manner similar to quartz and other alkali feldspars. It is observed that shock-induced cleavages occur initially at or slightly below the Hugoniot elastic limit (60-85 kbar), that shock-induced rather than thermal disordering begins above the Hugoniot elastic limit, and that all types of planar elements form parallel to crystallographic planes of low Miller indices. When increasing pressure, it is found that bulk density, refractive indices, and birefringence of the recovered material decrease and approach diaplectic glass values, whereas disappearance and weakening of reflections in Debye-Sherrer patterns are due to disordering of the feldspar lattice.

Robertson, P. B.↗
NASA NTRS1976

Equations of state and impact-induced shock-wave attenuation on the moon

Current equation of state formulations, used for finite difference cratering flow calculations, are cast into a framework permitting comparison of peak pressures attained upon impact of a sphere, with a half-space, along the impact symmetry axis, to one dimensional impedance match solutions. On the basis of this formulation and application of thermochemical data, the regimes of melting and vaporization are examined. For the purpose of identifying material which will, upon isentropic release from the impact-induced shock state, result in a solid just brought to its melting point, i.e., incipiently melted (IM); completely melted (CM); just brought to its boiling point, i.e., incipiently vaporized (IV); and completely vaporized (CV) state, the pressures at which the critical isentropes intersect the Hugoniots of iron and gabbroic anorthosite (GA) are examined in detail. The latter rock type is assumed to be representative of the lunar highlands. The Hugoniot pressures, for which IM, CM, IV, and CV will occur upon isentropic expansion, are calculated to be 2.2, 2.6, 4.2, and 16.8 Mbar, respectively.

Ahrens, T. J.↗
NASA NTRS1977

Shock compression and adiabatic release of a titaniferous mare basalt

A report is presented regarding the dynamic properties of a rock indigenous to the mare basins of the moon. The reported data were obtained in a study of sample 70215, a very titanium-rich basalt (58% pyroxene, 18% ilmenite, 15% plagioclase, 6% olivine, and 3% quartz by weight). This rock is probably representative of a class of the earliest mare-filling extrusive rocks which are exposed on the present lunar surface. Two series of experiments were performed. One set of experiments involved the measuring of Hugoniot and release adiabats to 15.7 GPa with a propellant gun apparatus. In the second set of experiments, a light-gas gun was employed to yield Hugoniot data at about 120 GPa and release states at about 90 GPa. Lunar basalt 70215 appears to be among the densest rocks in the present lunar sample collection, having a crystal density of 3.38 g/cu cm and a porosity of about 1.3%. The results of the experiments have important implications for both the degree of shock metamorphism expected for impact processes and the extent of ejecta transport on mare surfaces with high-titanium basalt composition.

Ahrens, T. J.↗
NASA NTRS1979

Anorthite: Thermal equation of state to high pressures

The shock wave (Hugoniot) data on single crystal and porous anorthite (CaAl2Si208) to pressures of 120 GPa are presented. These data are inverted to yield high pressure values of the Grueneisen parameter, adiabatic bulk modulus, and coefficient of thermal expansion over a broad range of pressures and temperatures which in turn are used to reduce the raw Hugoniot data and construct an experimentally based, high pressure thermal equation of state for anorthite. The hypothesis that higher order anharmonic contributions to the thermal properties decrease more rapidly upon compression than the lowest order anharmonicities is supported. The properties of anorthite corrected to lower mantle conditions show that although the density of anorthite is comparable to that of the lower most mantle, its bulk modulus is considerably less, hence making enrichment in the mantle implausible except perhaps near its base.

Jeanloz, R.↗
NASA NTRS1982

ISEE-1 and -2 observations of magnetic field strength overshoots in quasi-perpendicular bow shocks

According to the Rankine-Hugoniot jump conditions, the magnetic field strength increases in passing from upstream to downstream of a magnetohydrodynamic shock. At the earth's bow shock the magnetic field often increases significantly more than is required by the Rankine-Hugoniot conditions before decaying in an oscillatory fashion to its downstream average value. Recent OGO-5 and ISEE studies, together with the realization that overshoots also occur in the bow shocks of Venus, Jupiter, and Saturn have focussed attention on these phenomena. It is found that none of the nonlinear dispersive wave theories in the shock literature can account for the overshoot. The present investigation documents the dependence of the overshoot amplitude and thickness on solar wind parameters. Magnetic field overshoots are found to be characteristic of supercritical quasi-perpendicular shocks. The overshoot thickness scales as the ion Larmor radius based upon the solar wind speed and magnetic field.

Livesey, W. A.↗
NASA NTRS1984

Dynamic compression and volatile release of carbonates

Particle velocity profiles upon shock compression and isentropic releases were measured for polycrystalline calcite. The Solenhofen limestone release paths lie, close to the Hugoniot. Calcite 3 to 2 transition, upon release, was observed, but rarefaction shocks were not detected. The equation of state is used to predict the fraction of material devolatilized upon isentropic release as a function of shock pressure. The effect of ambient partial pressure of CO2 on the calculations is demonstrated and considered in models of atmospheric evolution by impact induced mineral devolatilization. The radiative characteristics of shocked calcite indicate that localization of thermal energy occurs under shock compression. Shock entropy calculations result in a minimum estimate of 90% devolatilization upon complete release from 10 GPa. Isentropic release paths from calculated continuum Hugoniot temperatures cross into the CaO (solid) + CO2 (vapor) field at improbably low pressures. It is found that release paths from measured shock temperatures cross into the melt plus vapor field at pressures greater than .5 GPa, which suggests that devolatilization is initiated at the shear banding sites.

Tyburczy, J. A.↗
NASA NTRS1984

Local stability analysis for a planar shock wave

A procedure to study the local stability of planar shock waves is presented. The procedure is applied to a Rankine-Hugoniot shock in a divergent/convergent nozzle, to an isentropic shock in a divergent/convergent nozzle, and to Rankine-Hugoniot shocks attached to wedges and cones. It is shown that for each case, the equation governing the shock motion is equivalent to the damped harmonic oscillator equation.

Salas, M. D.↗