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At least 73 records · Page 4

A Tutorial on Bayesian analysis of linear shock compression data

Gas gun and other shock compression experiments often produce shock wave velocity measurements that are linearly associated with particle velocity. Traditionally, this empirical relationship is quantified with a single Hugoniot curve that is estimated using least squares regression. However, for downstream modeling and simulation tasks, it is often more useful to have multiple Hugoniot curves in the pressure–volume plane that are consistent with the data. We employ Bayesian uncertainty quantification methods as a framework for propagating measurement uncertainty through to model parameters and predictions. Specifically, this Tutorial shows how to sample multiple Hugoniot curves in the pressure–volume plane that are consistent with the shock wave-particle velocity measurements in a two-step Bayesian approach. First, we obtain an analytical expression for the posterior distribution of the linear model parameters using Bayesian linear regression. Second, we propagate samples from the posterior distribution through the Rankine–Hugoniot equations to yield Hugoniot curves in the pressure–volume plane. The procedure is demonstrated with publicly available data on argon, copper, and nickel, and compared against bootstrapping and linear regression. The Bayesian procedure is shown to be interpretable, computationally inexpensive, and less sensitive than an alternative bootstrapping approach to the removal of the point in the copper dataset that has the largest particle velocity. As a Tutorial on Bayesian methodology for the shock compression community, we provide several derivations and explanations that make this paper self-contained, and make all code and data available at github.com/llnl/BALSCD.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Examination of the cerium α-ε phase transition under dynamic loading with x-ray diffraction

Recent examination of the cerium Hugoniot with pyrometry and x-ray diffraction (XRD) has revealed a narrow solid-liquid two-phase region. It has been suggested that nonequilibrium melting may be occurring along the Ce Hugoniot, with either melt kinetics or a sluggish α-ε transition impeding the transition. In particular, the kinetics of the α-ε is unknown and the location of the phase boundary is in dispute. Static measurements suggest a nearly vertical phase boundary that intersects the Hugoniot at 6–7 GPa. This lies in direct conflict with dynamic measurements along the Hugoniot observing α-Ce through incipient melt. This work presents dynamic experiments using XRD to examine the behavior of the α-ε phase transition. The results show that the α-ε phase transition occurs through a tetragonal distortion, with the transition beginning at temperatures below the solid Hugoniot. Following the initial deviation from an ideal fcc structure, the c/a ratio is found to gradually increase with no steady value observed in the ε phase within the range of these experiments (below 17 GPa). Multiple diffraction patterns captured during the peak stress state show no significant change in c/a ratio prior to uniaxial release, upon which Ce reverts to an fcc structure. Furthermore, the results indicate that the α-ε transition occurs rapidly, both on loading and release. An examination of the c/a ratio with increasing temperatures suggests 11.5 GPa as a lower bound for the location of the α-ε-liquid triple point.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Pressure-temperature equation of state of Al 2 ⁢O 3 up to 14 Mbar and 40 kK

Sapphire (Al 2 ⁢O 3 ), known for its remarkable incompressibility at ambient conditions, plays a pivotal role in both static and dynamic compression research. Accurately characterizing its equation of state (EoS) is essential for these applications. Here, we present a complete Hugoniot of Al 2 ⁢ O 3 as locus of experimentally assessed, high-precision, pressure, density and temperature states up to 14 Mbar and 43 kK. The Hugoniot is established with single shock experiments using magnetically launched hyper velocity flyers on the Z Accelerator at Sandia National Laboratories. We explore principal Hugoniot states at very high shock 𝑇 and 𝑝 in the solid phase, tracking the solid-liquid boundary and culminating at 2.4-fold compression, where data provides a direct constraint on the liquid phase. Corresponding shock release data probe thermodynamic states complementary to the Hugoniot and place additional constraints on tabular EoS models. Our findings indicate a significant deviation from existing tabular EoS models for Al 2 ⁢ O 3 dictating a comprehensive overhaul. We develop two advanced EoSs for Al 2 ⁢ O 3 the SESAME 97412 model, featuring an extensive phase diagram that includes three solid phases and the liquid phase, and the updated LEOS 2200m2 model. EoS development is assisted with Quantum Molecular Dynamics simulations. Our experimental data allows for stringent testing of our EoSs. Both models accurately capture the Hugoniot of Al 2 ⁢O 3 up to the highest pressures and temperatures. Rigorous experimental determination of extreme pressures and temperatures, paired with sophisticated models, advances the frontier of EoS development beyond 1 terapascal.

Kalita, Patricia [Sandia National Laboratories (SN↗

Structure of Shock Waves and Inelasticity in Shock-Compressed Cemented Tungsten Carbides

In this study, shock wave experiments are conducted on General Carbide cemented tungsten carbide with 3.7wt.% cobalt binder to determine its shock-induced compression behavior up to 100 GPa. The measured wave profiles indicate the cemented tungsten carbide to undergo elastic-plastic deformation during shock compression. A three-stage particle velocity profile is observed in the experiments -- an initial elastic-rise to the Hugoniot Elastic Limit (HEL), an elastic-plastic ramp indicating substantial post-yield hardening, and finally a rise to the peak shocked Hugoniot state. The results of the experiments are used to determine the HEL, the shock velocity (U s ) vs. particle velocity (u p ) Hugoniot relation, and the longitudinal stress (σ x ) vs. specific volume (V) curve for the samples. The HEL of the material was determined to lie between 4.41 GPa and 4.58 GPa. The U s - u p relation was determined to be U s = 4.97 + 1. 457u p for particle velocities greater than 0.75 km/s. The measured plastic shock velocities for particle velocities less than 0.7 km/s were found to be larger than those predicted using the linear U s - u p Hugoniot relationship, indicating the cemented WC samples to preserve substantial shear strength in the post-yield deformation region. No phase transformation was observed up to 100 GPa.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Nonideal mixing effects in warm dense matter studied with first-principles computer simulations

Here, we study nonideal mixing effects in the regime of warm dense matter (WDM) by computing the shock Hugoniot curves of BN, MgO, and MgSiO 3 . First, we derive these curves from the equations of state (EOS) of the fully interacting systems, which were obtained using a combination of path integral Monte Carlo calculations at high temperature and density functional molecular dynamics simulations at lower temperatures. We then use the ideal mixing approximation at constant pressure and temperature to rederive these Hugoniot curves from the EOS tables of the individual elements. We find that the linear mixing approximation works remarkably well at temperatures above ~2 × 10 5 K, where the shock compression ratio exceeds ~3.2. The shape of the Hugoniot curve of each compound is well reproduced. Regions of increased shock compression, which emerge because of the ionization of L and K shell electrons, are well represented, and the maximum compression ratio of the Hugoniot curves is reproduced with high precision. Some deviations are seen near the onset of the L shell ionization regime, where ionization equilibrium in the fully interacting system cannot be well reproduced by the ideal mixing approximation. This approximation also breaks down at lower temperatures, where chemical bonds play an increasingly important role. However, the results imply that the equilibrium properties of binary and ternary mixtures in the regime of WDM can be derived from the EOS tables of the individual elements. This significantly simplifies the characterization of binary and ternary mixtures in the WDM and plasma phases, which otherwise requires large numbers of more computationally expensive first-principles computer simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Shock compression response of additively manufactured AlSi10Mg

We measured the Hugoniot, Hugoniot elastic limit (HEL), and spallation strength of laser powder bed fusion (LPBF) AlSi10Mg via uniaxial plate-impact experiments to stresses greater than 13 GPa. Despite its complex anisotropic microstructure, the LPBF AlSi10Mg did not exhibit significant orientation dependence or sample-to-sample variability in these measured quantities. We found that the Hugoniot response of the LPBF AlSi10Mg is similar to that of other Al-based alloys and is well approximated by a linear relationship: u s = 5.49 + 1.39u p . Additionally, the measured HELs ranged from 0.25 to 0.30 GPa and spallation strengths ranged from 1.16 to 1.45 GPa, consistent with values reported in other studies of LPBF AlSi10Mg and Al-based alloys. Furthermore, strain-rate and stress dependence of the spallation strength were also observed.

36 MATERIALS SCIENCE↗

Dynamic response of 17-4 stainless steel as a function of manufacturing method and heat treatment

We present a series of plate-impact experiments on 17-4 stainless steel to study the effect of manufacturing method and heat treatment on the Hugoniot elastic limit (HEL), Hugoniot, phase transformation stress, and spallation strength. Two traditional manufacturing methods were considered, wrought processing and casting, as well as two additive manufacturing methods, laser powder-bed fusion (LPBF) and wire-fed electron beam (EBAM). For both LPBF and EBAM 17-4 stainless steel variants, two billets were printed, enabling the application of two unique heat treatments. The HEL stress depended heavily on the thermal history, with the HEL increasing after the formation of Cu-rich precipitates via heat treatment. The Hugoniot response both below and above the phase transition was unaffected by the manufacturing method or heat treatment. The phase transition stress depended heavily on the thermal history, with its variation being attributed to the presence of various microstructural features. This is supported by a marked increase in the phase transition stress after precipitation hardening. These results suggest that the notion of the phase transition stress being dictated by bulk composition is an oversimplification and the stress fields generated by the meso-scale structure are a dominant force. The spallation strength was lower in the cast material compared to all other 17-4 stainless steel variants due to the presence of brittle δ-ferrite inclusions. Additionally, a drop in the tensile strain-rate was observed in the spallation response above the phase transition stress, which was hypothesized to stem from the kinetics of the reversion to the low-pressure phase during spall.

Compressive stress↗

Direct Observation of Shock‐Induced Disordering of Enstatite Below the Melting Temperature

Abstract We report in situ structural measurements of shock‐compressed single crystal orthoenstatite up to 337 ± 55 GPa on the Hugoniot, obtained by coupling ultrafast X‐ray diffraction to laser‐driven shock compression. Shock compression induces a disordering of the crystalline structure evidenced by the appearance of a diffuse X‐ray diffraction signal at nanosecond timescales at 80 ± 13 GPa on the Hugoniot, well below the equilibrium melting pressure (>170 GPa). The formation of bridgmanite and post‐perovskite have been indirectly reported in microsecond‐scale plate‐impact experiments. Therefore, we interpret the high‐pressure disordered state we observed at nanosecond scale as an intermediate structure from which bridgmanite and post‐perovskite crystallize at longer timescales. This evidence of a disordered structure of MgSiO 3 on the Hugoniot indicates that the degree of polymerization of silicates is a key parameter to constrain the actual thermodynamics of shocks in natural environments.

Hernandez, J. ‐A.↗

Understanding the evolution of liquid and solid microjets from grooved Sn and Cu samples using radiography

Experiments were performed on grooved Sn and Cu samples to study the temporal evolution of microjets. Jets were generated by the impact of gun-launched flyer plates against the back of grooved targets made from either Cu or Sn (groove depth of ~250 μm). The Hugoniot states in the various Sn targets encompassed conditions where solid phases are maintained throughout (7 and 16 GPa) and also conditions where melting occurs upon the release of compression (25 and 34 GPa); the transition occurs near a Hugoniot pressure of 23 GPa. Cu targets at 27 and 56 GPa provide comparisons in which the jets move at similar speeds but remain solid. In all cases, the spatial distribution of mass within the microjets was measured using high-speed synchrotron radiography. The result is a time history of the jet thickness profile from which quantities like total jet mass and jet velocity can be derived. In both the solid and liquid states, we generally observe that an increase in the shock strength leads to an increase in jet mass. However, this trend breaks down for Hugoniot states near the transition from continuously solid to melted-on-release. This is evidenced by the observation that there was no difference in the rate of mass flow in Sn jets at 16 and 25 GPa, while similar pressure jumps on either side of this range caused substantial changes in the jet mass. This contrasts with the behavior of smaller polishing defects that were present on the same samples (~1 μm deep). From these, no ejecta mass was detected below the melt boundary, but obvious microjets were generated once melting occurred. This indicates that crossing the bulk melt-on-release threshold can alternately promote or inhibit the flow of mass into microjets based on the amplitude of the initial perturbation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Shock compression of poly(methyl methacrylate) PMMA in the 1000 GPa regime: Z machine experiments

Hydrocarbon polymers are used in a wide variety of practical applications. In the field of dynamic compression at extreme pressures, these polymers are used at several high energy density (HED) experimental facilities. One of the most common polymers is poly(methyl methacrylate) or PMMA, also called Plexiglass® or Lucite®. Here, we present high-fidelity, hundreds of GPa range experimental shock compression data measured on Sandia’s Z machine. We extend the principal shock Hugoniot for PMMA to more than threefold compression up to 650 GPa and re-shock Hugoniot states up to 1020 GPa in an off-Hugoniot regime, where experimental data are even sparser. These data can be used to put additional constraints on tabular equation of state (EOS) models. The present results provide clear evidence for the need to re-examine the existing tabular EOS models for PMMA above ~120 GPa as well as perhaps revisit EOSs of similar hydrocarbon polymers commonly used in HED experiments investigating dynamic compression, hydrodynamics, or inertial confinement fusion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Dynamic response of additively manufactured Ti–5Al–5V–5Mo–3Cr as a function of heat treatment

Both shock and shockless compression experiments were performed on laser powder bed fusion (LPBF) Ti–5Al–5V–5Mo–3Cr (Ti-5553) to peak compressive stresses near 15 GPa. Experiments were performed on the as-built material, containing a purely β (body centered cubic) microstructure, and two differing heat treatments resulting in a dual phase α (hexagonal close packed) and β microstructure. The Hugoniot, Hugoniot elastic limit (HEL), and spallation strength were measured and compared to wrought Ti-6Al-4V (Ti-64). The results indicate the LPBF Ti-5553 Hugoniot response is similar between heat treatments and to Ti-64. The HEL stress observed in the LPBF Ti-5553 was considerably higher than Ti-64, with the as-built, fully β alloy exhibiting the largest values. The spallation strength of the LPBF Ti-5553 was also similar to Ti-64. Clear evidence of initial porosity serving as initiation sites for spallation damage was observed when comparing computed tomography measurements before and after loading. Post-mortem scanning electron microscopy images of the recovered spallation samples showed no evidence of retained phase changes near the spall plane. The spall plane was found to have kinks aligned with the loading direction near areas with large concentrations of twin-like, crystallographic defects in the as-built condition. For the heat-treated samples, the concentrations of twin-like, crystallographic defects were absent, and no preference for failure at the interface between the α and β phases was observed.

36 MATERIALS SCIENCE↗

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↗

Sound speed measurements in silver shock compressed to 300 GPa: Solid-state transition, melting, and liquid-state response

To gain insight into the thermodynamic response of shock compressed Ag states corresponding to the face-centered-cubic (fcc) to body-centered-cubic (bcc) transformation and melting observed using in-situ x-ray diffraction (XRD) measurements, we present longitudinal sound speed results and their analysis in Ag at peak stresses ranging from 60 to 300 GPa. The measured sound speeds increased linearly with density compression to 171 GPa, showing that the sound speeds (and longitudinal moduli) in the fcc and bcc phases are very similar. Between 171 and 218 GPa, the sound speed dropped significantly, consistent with the melting reported using XRD measurements in shock compressed Ag. From 218 to 300 GPa, the increasing sound speeds and Hugoniot states provide a determination of the liquid phase Ag response. In particular, determination of the Grüneisen parameter (Γ) showed that the density – Grüneisen parameter product (ρΓ) for liquid Ag is constant, but differs significantly from that for solid Ag at ambient conditions. Furthermore, the Mie- Grüneisen equation of state can be used to describe the Hugoniot and off-Hugoniot response of liquid Ag.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Argon equation of state data to 1 TPa: Shock compression experiments and simulations

Argon is the most abundant noble gas on Earth and its noble, atomic fluid nature makes it an excellent candidate for comparison of experiment and theory at extreme conditions. For this study, we performed a combined computational and experimental study on shock compressed cryogenic liquid argon. Using Sandia's Z machine, we shock compressed liquid argon to 600 GPa and reshock states up to 950 GPa. Laser shock experiments at the Omega Laser facility extend the principal Hugoniot to 1000 GPa and provided temperature data along the principal Hugoniot. The plate impact experiments and laser shock experiments used well-characterized impedance matching standards and demonstrate consistent results between the two platforms over a common range. Density functional theory based molecular dynamics simulations provided additional data on the Hugoniot to 600 GPa. The combined experimental data and simulation results provide constraints on the development of new equation of state models at extreme conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

First-principles equation of state database for warm dense matter computation

We put together a first-principles equation of state (FPEOS) database for matter at extreme conditions by combining results from path integral Monte Carlo and density functional molecular dynamics simulations of the elements H, He, B, C, N, O, Ne, Na, Mg, Al, and Si as well as the compounds LiF , B 4 C , BN , CH 4 , CH 2 , C 2 H 3 , CH , C 2 H , MgO , and MgSiO 3 . For all these materials, we provide the pressure and internal energy over a density-temperature range from ~ 0.5 to 50 g cm - 3 and from ~ 10 4 to 10 9 K, which are based on ~ 5000 different first-principles simulations. We compute isobars, adiabats, and shock Hugoniot curves in the regime of L - and K -shell ionization. Invoking the linear mixing approximation, we study the properties of mixtures at high density and temperature. Furthermore, we derive the Hugoniot curves for water and alumina as well as for carbon-oxygen, helium-neon, and CH-silicon mixtures. We predict the maximal shock compression ratios of H 2 O , H 2 O 2 , Al 2 O 3 , CO , and CO 2 to be 4.61, 4.64, 4.64, 4.89, and 4.83, respectively. Finally we use the FPEOS database to determine the points of maximum shock compression for all available binary mixtures. We identify mixtures that reach higher shock compression ratios than their end members. We discuss trends common to all mixtures in pressure-temperature and particle-shock velocity spaces. In the Supplemental Material, we provide all FPEOS tables as well as computer codes for interpolation, Hugoniot calculations, and plots of various thermodynamic functions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics

Accurately modeling dense plasmas over wide-ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary physics as well as inertial confinement fusion. In this work, we employ Kohn-Sham density functional theory (DFT) molecular dynamics (MD) to compute the properties of carbon at warm and hot dense matter conditions in the vicinity of the principal Hugoniot. In particular, we calculate the equation of state (EOS), Hugoniot, pair distribution functions, and diffusion coefficients for carbon at densities spanning 8 g/$\mathrm{cm^3}$ to 16 g/$\mathrm{cm^3}$ and temperatures ranging from 100 kK to 10 MK using the Spectral Quadrature method. Here, we find that the computed EOS and Hugoniot are in good agreement with path integral Monte Carlo results and the sesame database. Additionally, we calculate the ion-ion structure factor and viscosity for selected points. All results presented are at the level of full Kohn-Sham DFT-MD, free of empirical parameters, average-atom, and orbital-free approximations employed previously at such conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Shock compression behavior of stainless steel 316L octet-truss lattice structures

Lattice structures offer desirable mechanical properties for applications of energy absorption and impact mitigation but limited research has been carried out on their shock compression behavior. In this work, the shock compression behavior of stainless steel 316L (SS316L) octet-truss lattice structures was investigated through experimental techniques and numerical simulations. Plate impact experiments with high-speed imaging were conducted at impact velocities of 270 – 390 m/s on lattice specimens with 5x5x10 unit cell geometries additively manufactured (AM) using direct metal laser sintering. High-speed imaging together with digital image correlation was used to extract full-field measurements and define a two-wave structure consisting of an elastic wave and planar compaction (shock) wave which propagated along the impact direction. A linear shock velocity versus particle velocity relation was found to approximate the measurements with a unit slope and a linear fit constant equal to the crushing speed. Furthermore, the shock velocity versus particle velocity relation, full-field measurements, and elastic limit together with the Eulerian form of the Rankine-Hugoniot jump conditions were used to find relations for the stress and internal energy behind the shock. Stress behind the shock increased with relative density and particle velocity, and specific internal energy converged to a single curve similar to that of bulk AM SS316L. Explicit finite element analysis using the Johnson-Cook constitutive model demonstrated similar shock behavior observed in experiments and a linear shock velocity versus particle velocity relation and corresponding Hugoniot calculations were found to be in agreement with experimental results. Numerical simulations confirmed negligible effects of exterior versus interior measurements and further validated the application of one-dimensional shock theory.

42 ENGINEERING↗

Phase transformation in boron under shock compression

Using first-principles molecular dynamics, we calculated the equation of state and shock Hugoniot of various boron phases. Here, we find a large mismatch between Hugoniots based on existing knowledge of the equilibrium phase diagram and those measured by shock experiments, which could be reconciled if the α-B 12 /β phases are significantly over-pressurized in boron under shock compression. Our results also indicate that there exist an anomaly and negative Clapeyron slope along the melting curve of boron at 100 GPa and 1500–3000 K. These results enable an in-depth understanding of matter under shock compression, in particular the significance of compression-rate dependence of phase transitions and kinetic effects in experimental measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗