: a Python scripting interface to for automation of Rietveld analysis.

Modern diffraction experiments ( parametric studies) present scientists with many diffraction patterns to analyze. Interactive analyses via graphical user interfaces tend to slow down obtaining quantitative results such as lattice parameters and phase fractions. Furthermore, Rietveld refinement strategies ( the parameter turn-on-off sequences) tend to be instrument specific or even specific to a given dataset, such that selection of strategies can become a bottleneck for efficient data analysis.

High pressure phase transition and strength estimate in polycrystalline alumina during laser-driven shock compression.

Alumina (AlO) is an important ceramic material notable for its compressive strength and hardness. It represents one of the major oxide components of the Earth's mantle. Static compression experiments have reported evidence for phase transformations from the trigonal-corundum phase to the orthorhombic RhO(II)-type structure at ∼90 GPa, and then to the post-perovskite structure at ∼130 GPa, but these phases have yet to be directly observed under shock compression.

Novel fabrication tools for dynamic compression targets with engineered voids using photolithography methods.

Mesoscale imperfections, such as pores and voids, can strongly modify the properties and the mechanical response of materials under extreme conditions. Tracking the material response and microstructure evolution during void collapse is crucial for understanding its performance. In particular, imperfections in the ablator materials, such as voids, can limit the efficiency of the fusion reaction and ultimately hinder ignition.

Multi-frame, ultrafast, x-ray microscope for imaging shockwave dynamics.

Inertial confinement fusion (ICF) holds increasing promise as a potential source of abundant, clean energy, but has been impeded by defects such as micro-voids in the ablator layer of the fuel capsules. It is critical to understand how these micro-voids interact with the laser-driven shock waves that compress the fuel pellet. At the Matter in Extreme Conditions (MEC) instrument at the Linac Coherent Light Source (LCLS), we utilized an x-ray pulse train with ns separation, an x-ray microscope, and an ultrafast x-ray imaging (UXI) detector to image shock wave interactions with micro-voids.

Atomistic deformation mechanism of silicon under laser-driven shock compression.

Silicon (Si) is one of the most abundant elements on Earth, and it is the most widely used semiconductor. Despite extensive study, some properties of Si, such as its behaviour under dynamic compression, remain elusive. A detailed understanding of Si deformation is crucial for various fields, ranging from planetary science to materials design.

Dynamic compression of water to conditions in ice giant interiors.

Recent discoveries of water-rich Neptune-like exoplanets require a more detailed understanding of the phase diagram of HO at pressure-temperature conditions relevant to their planetary interiors. The unusual non-dipolar magnetic fields of ice giant planets, produced by convecting liquid ionic water, are influenced by exotic high-pressure states of HO-yet the structure of ice in this state is challenging to determine experimentally. Here we present X-ray diffraction evidence of a body-centered cubic (BCC) structured HO ice at 200 GPa and ~ 5000 K, deemed ice XIX, using the X-ray Free Electron Laser of the Linac Coherent Light Source to probe the structure of the oxygen sub-lattice during dynamic compression.

Femtosecond Visualization of hcp-Iron Strength and Plasticity under Shock Compression.

Iron is a key constituent of planets and an important technological material. Here, we combine in situ ultrafast x-ray diffraction with laser-induced shock compression experiments on Fe up to 187(10) GPa and 4070(285) K at 10^{8}  s^{-1} in strain rate to study the plasticity of hexagonal-close-packed (hcp)-Fe under extreme loading states. {101[over ¯]2} deformation twinning controls the polycrystalline Fe microstructures and occurs within 1 ns, highlighting the fundamental role of twinning in hcp polycrystals deformation at high strain rates.

Insight into the Chemistry of PETN Under Shock Compression Through Ultrafast Broadband Mid-Infrared Absorption Spectroscopy.

Thin films of pentaerythritol tetranitrate (PETN) were shock compressed using the laser driven shock apparatus at Los Alamos National Laboratory (LANL). Two spectroscopic probes were available to this apparatus: visible white light transient absorption spectroscopy (VIS) from 400 to 700 nm and mid-infrared transient absorption spectroscopy (MIR) from 1150 to 3800 cm. Important PETN vibrational modes are the symmetric and antisymmetric NO stretches at 1280 and 1650 cm, respectively, as well as CH stretches at ∼2900 cm.

Investigating off-Hugoniot states using multi-layer ring-up targets.

Laser compression has long been used as a method to study solids at high pressure. This is commonly achieved by sandwiching a sample between two diamond anvils and using a ramped laser pulse to slowly compress the sample, while keeping it cool enough to stay below the melt curve. We demonstrate a different approach, using a multilayer 'ring-up' target whereby laser-ablation pressure compresses Pb up to 150 GPa while keeping it solid, over two times as high in pressure than where it would shock melt on the Hugoniot.

Evidence of shock-compressed stishovite above 300 GPa.

SiO is one of the most fundamental constituents in planetary bodies, being an essential building block of major mineral phases in the crust and mantle of terrestrial planets (1-10 M). Silica at depths greater than 300 km may be present in the form of the rutile-type, high pressure polymorph stishovite (P4/mnm) and its thermodynamic stability is of great interest for understanding the seismic and dynamic structure of planetary interiors. Previous studies on stishovite via static and dynamic (shock) compression techniques are contradictory and the observed differences in the lattice-level response is still not clearly understood.

Nonisentropic Release of a Shocked Solid.

We present molecular dynamics simulations of shock and release in micron-scale tantalum crystals that exhibit postbreakout temperatures far exceeding those expected under the standard assumption of isentropic release. We show via an energy-budget analysis that this is due to plastic-work heating from material strength that largely counters thermoelastic cooling. The simulations are corroborated by experiments where the release temperatures of laser-shocked tantalum foils are deduced from their thermal strains via in situ x-ray diffraction and are found to be close to those behind the shock.

Cinema:Bandit: a visualization application for beamline science demonstrated on XFEL shock physics experiments.

A new visualization tool, Cinema:Bandit, and its demonstration with a continuous workflow for analyzing shock physics experiments and visually exploring the data in real time at X-ray light sources is presented. Cinema:Bandit is an open-source, web-based visualization application in which the experimenter may explore an aggregated dataset to inform real-time beamline decisions and enable post hoc data analysis. The tool integrates with experimental workflows that process raw detector data into a simple database format, and it allows visualization of disparate data types, including experimental parameters, line graphs, and images.

Identification of Phase Transitions and Metastability in Dynamically Compressed Antimony Using Ultrafast X-Ray Diffraction.

Ultrafast x-ray diffraction at the LCLS x-ray free electron laser has been used to resolve the structural behavior of antimony under shock compression to 59 GPa. Antimony is seen to transform to the incommensurate, host-guest phase Sb-II at ∼11  GPa, which forms on nanosecond timescales with ordered guest-atom chains. The high-pressure bcc phase Sb-III is observed above ∼15  GPa, some 8 GPa lower than in static compression studies, and mixed Sb-III/liquid diffraction are obtained between 38 and 59 GPa.

A benchtop shock physics laboratory: Ultrafast laser driven shock spectroscopy and interferometry methods.

Common Ti:sapphire chirped pulse amplified laser systems can be readily adapted to be both a generator of adjustable pressure shock waves and a source for multiple probes of the ensuing ultrafast shock dynamics. In this paper, we detail experimental considerations for optimizing the shock generation, interferometric characterization, and spectroscopic probing of shock dynamics with visible and mid-infrared transient absorption. While we have reported results using these techniques elsewhere, here we detail how the spectroscopies are integrated with the shock and interferometry experiment.

Femtosecond diffraction studies of solid and liquid phase changes in shock-compressed bismuth.

Bismuth has long been a prototypical system for investigating phase transformations and melting at high pressure. Despite decades of experimental study, however, the lattice-level response of Bi to rapid (shock) compression and the relationship between structures occurring dynamically and those observed during slow (static) compression, are still not clearly understood. We have determined the structural response of shock-compressed Bi to 68 GPa using femtosecond X-ray diffraction, thereby revealing the phase transition sequence and equation-of-state in unprecedented detail for the first time.

Femtosecond X-Ray Diffraction Studies of the Reversal of the Microstructural Effects of Plastic Deformation during Shock Release of Tantalum.

We have used femtosecond x-ray diffraction to study laser-shocked fiber-textured polycrystalline tantalum targets as the 37-253 GPa shock waves break out from the free surface. We extract the time and depth-dependent strain profiles within the Ta target as the rarefaction wave travels back into the bulk of the sample. In agreement with molecular dynamics simulations, the lattice rotation and the twins that are formed under shock compression are observed to be almost fully eliminated by the rarefaction process.

Time-resolved diffraction of shock-released SiO and diaplectic glass formation.

Understanding how rock-forming minerals transform under shock loading is critical for modeling collisions between planetary bodies, interpreting the significance of shock features in minerals and for using them as diagnostic indicators of impact conditions, such as shock pressure. To date, our understanding of the formation processes experienced by shocked materials is based exclusively on ex situ analyses of recovered samples. Formation mechanisms and origins of commonly observed mesoscale material features, such as diaplectic (i.

In situ X-ray diffraction measurement of shock-wave-driven twinning and lattice dynamics.

Pressure-driven shock waves in solid materials can cause extreme damage and deformation. Understanding this deformation and the associated defects that are created in the material is crucial in the study of a wide range of phenomena, including planetary formation and asteroid impact sites, the formation of interstellar dust clouds, ballistic penetrators, spacecraft shielding and ductility in high-performance ceramics. At the lattice level, the basic mechanisms of plastic deformation are twinning (whereby crystallites with a mirror-image lattice form) and slip (whereby lattice dislocations are generated and move), but determining which of these mechanisms is active during deformation is challenging.

Compression Freezing Kinetics of Water to Ice VII.

Time-resolved x-ray diffraction (XRD) of compressed liquid water shows transformation to ice VII in 6 nsec, revealing crystallization rather than amorphous solidification during compression freezing. Application of classical nucleation theory indicates heterogeneous nucleation and one-dimensional (e.g.

Ultrafast X-Ray Diffraction Studies of the Phase Transitions and Equation of State of Scandium Shock Compressed to 82 GPa.

Using x-ray diffraction at the Linac Coherent Light Source x-ray free-electron laser, we have determined simultaneously and self-consistently the phase transitions and equation of state (EOS) of the lightest transition metal, scandium, under shock compression. On compression scandium undergoes a structural phase transition between 32 and 35 GPa to the same bcc structure seen at high temperatures at ambient pressures, and then a further transition at 46 GPa to the incommensurate host-guest polymorph found above 21 GPa in static compression at room temperature. Shock melting of the host-guest phase is observed between 53 and 72 GPa with the disappearance of Bragg scattering and the growth of a broad asymmetric diffraction peak from the high-density liquid.

Free Energy Based Equation of State for Pentaerythritol Tetranitrate.

An equation of state for the energetic molecular crystal pentaerythritol tetranitrate (PETN) has been developed from a parametrized model for its Helmholtz free energy. The ion motion contribution to the free energy is represented by a sum of Debye models for the vibrational modes of mainly lattice phonon and intramolecular character. The dependence of the frequencies of the normal modes on density is captured using the quasi-harmonic approximation whereby the Debye temperatures for both populations of modes depend explicitly on specific volume.

Photoactive High Explosives: Substituents Effects on Tetrazine Photochemistry and Photophysics.

High explosives that are photoactive, i.e., can be initiated with light, offer significant advantages in reduced potential for accidental electrical initiation.

Ultrafast Photodissociation Dynamics of Nitromethane.

Nitromethane (NM), a high explosive (HE) with low sensitivity, is known to undergo photolysis upon ultraviolet (UV) irradiation. The optical transparency, homogeneity, and extensive study of NM make it an ideal system for studying photodissociation mechanisms in conventional HE materials. The photochemical processes involved in the decomposition of NM could be applied to the future design of controllable photoactive HE materials.

Ultrafast visualization of crystallization and grain growth in shock-compressed SiO2.

Pressure- and temperature-induced phase transitions have been studied for more than a century but very little is known about the non-equilibrium processes by which the atoms rearrange. Shock compression generates a nearly instantaneous propagating high-pressure/temperature condition while in situ X-ray diffraction (XRD) probes the time-dependent atomic arrangement. Here we present in situ pump-probe XRD measurements on shock-compressed fused silica, revealing an amorphous to crystalline high-pressure stishovite phase transition.

Photoactive high explosives: linear and nonlinear photochemistry of petrin tetrazine chloride.

Pentaerythritol tetranitrate (PETN), a high explosive, initiates with traditional shock and thermal mechanisms. In this study, the tetrazine-substituted derivative of PETN, pentaerythritol trinitrate chlorotetrazine (PetrinTzCl), is being investigated for a photochemical initiation mechanism that could allow control over the chemistry contributing to decomposition leading to initiation. PetrinTzCl exhibits a photochemical quantum yield (QYPC) at 532 nm not evident with PETN.