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A new diamond anvil cell experimental approach has been implemented at the European x-ray Free Electron Laser, combining pulsed laser heating with MHz x-ray diffraction. Here, we use this setup to determine liquidus temperatures under extreme conditions, based on the determination of time-resolved crystallization. The focus is on a Fe-Si-O ternary system, relevant for planetary cores. This time-resolved diagnostic is complemented by a finite-element model, reproducing temporal temperature profiles measured experimentally using streaked optical pyrometry. This model calculates the temperature and strain fields by including (i) pressure and temperature dependencies of material properties, and (ii) the heat-induced thermal stress, including feedback effect on material parameter variations. Making our model more realistic, these improvements are critical as they give 7000 K temperature differences compared to previous models. Laser intensities are determined by seeking minimal deviation between measured and modeled temperatures. Combining models and streak optical pyrometry data extends temperature determination below detection limit. The presented approach can be used to infer the liquidus temperature by the appearance of SiO 2 diffraction spots. In addition, temperatures obtained by the model agree with crystallization temperatures reported for Fe–Si alloys. Our model reproduces the planetary relevant experimental conditions, providing temperature, pressure, and volume conditions. Those predictions are then used to determine liquidus temperatures at experimental timescales where chemical migration is limited. This synergy of novel time-resolved experiments and finite-element modeling pushes further the interpretation capabilities in diamond anvil cell experiments. [ABSTRACT FROM AUTHOR]

This paper presents results of a comprehensive study from first principles into the properties of Ni, Pd, Rh, and Ir crystals under pressure. We calculated elastic constants, phonon spectra, isotherms, Hugoniots, sound velocities, relative structural stability, and phase diagrams. It is shown that in nickel and palladium under high pressures (>0.14 TPa) and temperatures (>4 kK), the body-centered cubic structure is thermodynamically most stable than of the face-centered cubic one. Calculated results suggest that nickel under Earth-core conditions (P ∼ 0.3 TPa, T ∼ 6 kK) have a bcc structure. No structural changes were found to occur in Rh and Ir under pressures to 1 TPa at least. This paper also provides estimations for the pressure and temperature at which the metals of interest begin to melt under shock compression. [ABSTRACT FROM AUTHOR]

Dynamic recrystallization (DRX) is a widely observed phenomenon in metals and alloys during hot deformation. However, a comprehensive understanding of the mechanisms and microstructural evolution of DRX at extremely high strain rates is still lacking. In this study, we present a new mechanism, termed planar fault-assisted dynamic recrystallization (pfDRX), which was identified by simulating the cold spray of copper (Cu) at high strain rates using molecular dynamics. Our findings indicate that planar faults, such as nanotwins, stacking faults, hexagonal close-packed martensites, and local slip, play a dominant role in the initial deformation of Cu during high velocity impacts in columnar-like quasi-two-dimensional samples where deformations are primarily limited to in-plane slip. Furthermore, subsequent slip events interact with pre-existing planar faults, triggering the formation of new grains via a common interaction-amorphization-nucleation-growth pfDRX mechanism. We systematically varied temperature and strain rates to determine the optimal conditions for pfDRX. This study offers valuable insights into novel DRX mechanisms in face-centered cubic metals at high strain rates and provides guidance for future experimental research. [ABSTRACT FROM AUTHOR]

Shock experiments give a unique insight into the behavior of matter subjected to extremely high pressures and temperatures. Understanding the behavior of materials under such extreme conditions is key to modeling material failure and deformation dynamics under impact. While studies on pure silica are extensive, the shock behavior of other commercial silicates that contain additional oxides has not been systematically investigated. To better understand the role of composition in the dynamic behavior of silicates, we performed laser-driven dynamic compression experiments on soda-lime glass (SLG) up to 315 GPa. Using the accurate pulse shaping offered by the long pulse laser system at the Matter in Extreme Conditions end-station at the Linac Coherent Light Source, SLG was shock compressed along the Hugoniot to multiple pressure-temperature points. Velocity Interferometer System for Any Reflector was used to measure the velocity and determine the pressure inside the SLG. The U s –u p relationship obtained agrees well with the previous parallel plate impact studies. Within the error bars, no transformation to the crystalline phase was observed up to 70 GPa, which is in contrast to the behavior of pure silica under shock compression. Our studies show that the glass composition strongly influences the shock compression behavior of the silicate glasses. [ABSTRACT FROM AUTHOR]

A hybrid atomistic-continuum method can model the microstructure evolution of metals subjected to laser irradiation. This method combines classical molecular dynamics (MD) simulations with the two-temperature model (TTM) to account for the laser energy absorption and heat diffusion behavior. Accurate prediction of the temperature evolution in the combined MD-TTM method requires reliable accuracy in electron heat capacity, electron thermal conductivity, and electron–phonon coupling factor across the temperatures generated. This study uses the electronic density of states (DOS) obtained from first-principle calculations. The calculated electron temperature-dependent parameters are used in MD-TTM simulations to study the laser metal interactions in FCC and BCC metals and the phenomenon of laser shock loading and melting. This study uses FCC Al and BCC Ta as model systems to demonstrate this capability. When subjected to short pulsed laser shocks, the dynamic failure behavior predicted using temperature-dependent parameters is compared with the experimentally reported single-crystal and nanocrystalline Al and Ta systems. The MD-TTM simulations also investigate laser ablation and melting behavior of Ta to compare with the ablation threshold reported experimentally. This manuscript demonstrates that integrating the temperature-dependent parameters into MD-TTM simulations leads to the accurate modeling of the laser–metal interaction and allows the prediction of the kinetics of the solid–liquid interface. [ABSTRACT FROM AUTHOR]

The development of new photon sources has propelled scientific and technological breakthroughs across disciplines, ranging from atomic physics and quantum technology to optoelectronics, chemistry, and biomedical devices. This is particularly evident with emerging photon sources of previously unattainable high power, allowing for the clear deconvolution of semiconductor energy states and the elucidation of the dynamics of quasi-particles and molecular vibrations. Terahertz (THz) radiation, once considered a gap in the electromagnetic spectrum, has become readily accessible with advancements in ultrafast optics. While various sources and detectors are available, their output intensity based on typical femtosecond lasers remains still limited to approximately 0.5 mW at 1 THz, constraining their widespread applications. In this review, we explore the main mechanisms and recent advancements in THz radiation generation using nonlinear optics, optoelectronics, and plasma. We summarize their characteristics by examining their performance across different optical configurations. Additionally, we review a novel approach utilizing acoustic waves, initially proposed approximately 15 years ago, but only limited subsequent progress has been made. We delineate the challenges associated with this approach and propose potential solutions, highlighting the significance of further investigation and improvement, which could potentially catalyze a breakthrough in this field. [ABSTRACT FROM AUTHOR]

Laser-shock compression experiments at 3rd and 4th generation light sources generally employ phase plates, which are inserted into the beamline to achieve a repeatable intensity distribution at the focal plane. Here, the laser intensity profile is characterized by a high-contrast, high-frequency laser speckle. Without sufficient smoothing, these laser non-uniformities can translate to a significant pressure distribution within the sample layer and can affect data interpretation in x-ray diffraction experiments. Here, we use a combination of one- and two-dimensional velocity interferometry to directly measure the extent to which spatial frequencies within the laser focal spot intensity pattern are smoothed out during propagation within the laser plasma and a polyimide ablator. We find that the use of thicker polyimide layers results in spatially smoother shock fronts, with the greatest degree of smoothing associated with the highest spatial frequencies. Focal spots with the smallest initial speckle separation produce the most rapid smoothing. Laser systems that employ smoothing by spectral dispersion techniques to rapidly modulate the focal plane intensity distribution are shown to be the most effective ones in producing a spatially smooth shock front. We show that a simple transport model combined with the known polyimide Hugoniot adequately describes the extent of shock smoothness as a function of polyimide thickness. Our results provide a description of spatial structure smoothing across a shock front, which can be used to design targets on x-ray free electron laser facilities. [ABSTRACT FROM AUTHOR]

The structure of molecules, particularly the dynamic changes in structure, plays an essential role in understanding physical and chemical phenomena. Time-resolved (TR) scattering techniques serve as crucial experimental tools for studying structural dynamics, offering direct sensitivity to molecular structures through scattering signals. Over the past decade, the advent of x-ray free-electron lasers (XFELs) and mega-electron-volt ultrafast electron diffraction (MeV-UED) facilities has ushered TR scattering experiments into a new era, garnering significant attention. In this review, we delve into the basic principles of TR scattering experiments, especially focusing on those that employ x-rays and electrons. We highlight the variations in experimental conditions when employing x-rays vs electrons and discuss their complementarity. Additionally, cutting-edge XFELs and MeV-UED facilities for TR x-ray and electron scattering experiments and the experiments performed at those facilities are reviewed. As new facilities are constructed and existing ones undergo upgrades, the landscape for TR x-ray and electron scattering experiments is poised for further expansion. Through this review, we aim to facilitate the effective utilization of these emerging opportunities, assisting researchers in delving deeper into the intricate dynamics of molecular structures. [ABSTRACT FROM AUTHOR]

The direct growth of III–V semiconductors on silicon holds tremendous potential for photonics applications. However, the inherent differences in their properties lead to defects in the epitaxial layer, including threading dislocations (TDs), antiphase boundaries (APBs), and thermal cracks, significantly impacting device performance. Current processes struggle to suppress these defects simultaneously, necessitating the development of methods to inhibit TDs and APBs in a thin buffer on silicon. This study introduces a GaSb buffer layer during GaAs epitaxy on a silicon (001) substrate. This approach successfully suppresses defect formation by promoting the formation of interfacial misfit dislocation arrays at both the AlSb/Si and GaAs/GaSb interfaces. The resulting GaAs layer exhibits a step-flow surface with a rough mean square of ∼3.8 nm and a full width at half maximum of 158 arcsec. Remarkably, the growth is achieved without any observable interfacial intermixing. Building on this platform, InAs/GaAs quantum dots are grown with a density of 3.8 × 1010 cm−2, emitting at a wavelength of 1288 nm. This breakthrough holds immense promise for developing high-quality GaAs films with reduced defect densities on silicon for O band lasers, laying the foundation for the mass production of silicon-based integrated circuits. [ABSTRACT FROM AUTHOR]

Recent experiments of laser-driven ejecta microjets performed at OMEGA 60 reveal tortuous jets whereby the jets appear to deviate from their initial trajectory as they travel in vacuum. To understand these data, we perform two dimensional numerical simulations, considering different target thicknesses, pressures, and models of the drive conditions. In particular, modeling the finite laser spot size appears essential in reproducing qualitatively the non-planar shock observed in the experiment. Simulations capture jet deflection by accounting for a slight misalignment of the laser pointing with respect to the groove axis along with spatial variation of the laser pulse intensity. The principal physical mechanism appears to be that lateral momentum is imparted by release waves arising from the non-planar drive. The induced off-axis velocity is small in comparison to the jet axial velocity but integrates into a pronounced deflection over the course of the experiment. The analysis of jet axial and lateral mass distributions is found to be reproduced reasonably by the simulations. Simulated radiographs are in qualitative agreement with the experiments, though their differences point to potential shortcomings in modeling strictly three-dimensional experiments using two-dimensional hydrodynamic simulations. The simple analysis is able to explain part of the observed discrepancy in simulated vs experimental jet masses. [ABSTRACT FROM AUTHOR]

We systematically study the plasticity and melting behavior in shock loading, as well as their dependence on porosity (ϕ) and specific surface area (γ) for nanoporous copper (NPC), by conducting large-scale non-equilibrium molecular dynamics simulations. During shock compression, the plasticity (i.e., dislocation slips) is dominant at lower impact velocities, while melting is governing at higher impact velocities. With increasing ϕ, both the plasticity and melting undergo the transitions from "heterogeneity" to "homogeneity" along the transverse directions. The increase in γ prompts an apparent heat release and gives rise to the transition from local plasticity to uniform solid disordering at lower impact velocities, while accelerates the melting at higher impact velocities, by converting more surface energy into internal energy. Upon impact, shock-induced pores collapse accelerates the consolidation of NPCs and is controlled by two mechanisms, i.e., the shearing ligament, prompted by plasticity, under low-velocity impact, and the internal micro-jetting facilitated by melting under high-velocity impact. [ABSTRACT FROM AUTHOR]

Solid-state material at high pressure is prevalent throughout the Universe, and an understanding of the structure of matter under such extreme conditions, gleaned from x-ray diffraction, has been pursued for the best part of a century. The highest pressures that can be reached to date (2 TPa) in combination with x-ray diffraction diagnosis have been achieved by dynamic compression via laser ablation [A. Lazicki et al., Nature 589, 532–535 (2021)]. The past decade has witnessed remarkable advances in x-ray technologies, with novel x-ray Free-Electron-Lasers (FELs) affording the capacity to produce high quality single-shot diffraction data on timescales below 100 fs. We provide a brief history of the field of dynamic compression, spanning from when the x-ray sources were almost always laser-plasma based, to the current state-of-the art diffraction capabilities provided by FELs. We give an overview of the physics of dynamic compression, diagnostic techniques, and the importance of understanding how the rate of compression influences the final temperatures reached. We provide illustrative examples of experiments performed on FEL facilities that are starting to give insight into how materials deform at ultrahigh strain rates, their phase diagrams, and the types of states that can be reached. We emphasize that there often appear to be differences in the crystalline phases observed between the use of static and dynamic compression techniques. We give our perspective on both the current state of this rapidly evolving field and some glimpses of how we see it developing in the near-to-medium term. [ABSTRACT FROM AUTHOR]

Recent studies show a face-centered cubic (fcc) to body-centered cubic (bcc) transformation along the shock Hugoniot for several metals (i.e., Cu, Au, and Ag). Here, we combine laser-shock compression of Cu foils on nanosecond timescales with in situ x-ray diffraction (XRD) to examine the microstructural changes with stress. We study the fcc phase and the phase transition from fcc to bcc (pressures greater than 180 GPa). Textural analysis of the azimuthal intensities from the XRD images is consistent with transformation into the bcc phase through the Pitsch-distortion mechanism. We use embedded atom model molecular dynamics simulations to determine the stability of the bcc phase in pressure–temperature space. Our results indicate that the bcc phase is stabilized only at high temperatures and remains stable at pressures greater than 500 GPa. [ABSTRACT FROM AUTHOR]

The relaxation of polymers around and below their glass transition temperature is governed by a range of correlated unit processes with a wide range of timescales. The fast deformation rates of shock loading can suppress a significant fraction of these processes resulting in dynamical glass transition in rubbers. In this article, we report the inverse, a transient melting of a glassy polymer under shock loading. The large deviatoric stresses near the shock front induce fast transitions in backbone dihedral angles and a stress relaxation characteristic of polymer melts. This is followed by slower relaxation expected for glasses. [ABSTRACT FROM AUTHOR]

There exists a large body of evidence from experiments and molecular dynamics simulations to suggest the occurrence of phase transitions in soda-lime glass (SLG) and other silica glasses subject to shock compression to pressures above 3 GPa. In light of these findings, the current work investigated the existence of phase transition in SLG using shock and release experiments. The experiments employed symmetric SLG–SLG impact to achieve complete unloading to zero stress after shock compression to stresses in the range of 3–7 GPa. The stress–strain response and the Lagrangian release wave speed behavior of SLG obtained from these experiments are seen to reveal a mismatch between the loading and unloading paths of the pressure–strain curve for the material, which serves as compelling evidence for the occurrence of a shock-induced phase transition in the material at relatively low pressures. Furthermore, the release wave speed vs strain data obtained from experiments were used to construct a methodology for modeling the shock and release behavior of SLG. This scheme implemented in numerical simulations was able to capture the release behavior of shock compressed SLG, for which a robust and satisfactory model was previously unavailable. [ABSTRACT FROM AUTHOR]

Many materials show differing responses to weak than to strong shock waves. This study looks at the threshold in behavior that occurs between these two regimes and offers a hypothesis to define it that is supported by available data. It appears that weak shock behavior is characterized by the local collapse of material microstructure to place solids at less than the maximum density, while strong shock compression induces a homogeneous, hydrodynamic state and reduces bandgaps under extreme high pressures and temperatures. The transition from one to the other occurs by the collapse of mesoscale volume defects, activating a suite of mechanisms to achieve theoretical maximum density. This threshold is hypothesized to be the stress corresponding to the theoretical strength of the element—the weak shock limit. This is tested here for solid elements across the periodic table. Above this limit, shock velocity is found to have linear dependence with particle velocity behind the front for elements in the strong shock regime, and values for the constants characterizing this response are determined. The variation of these with atomic number highlights the dependence on the electronic state under compression and reflects some of the observed electromagnetic properties of elements beyond this limit. [ABSTRACT FROM AUTHOR]

Uniaxial strain, reverse-ballistic impact experiments were performed on wrought 17-4 PH H1025 stainless steel, and the resulting Hugoniot was determined to a peak stress of 25 GPa through impedance matching to known standard materials. The measured Hugoniot showed evidence of a solid–solid phase transition, consistent with other martensitic Fe-alloys. The phase transition stress in the wrought 17-4 PH H1025 stainless steel was measured in a uniaxial strain, forward-ballistic impact experiment to be 11.4 GPa. Linear fits to the Hugoniot for both the low and high pressure phase are presented with corresponding uncertainty. The low pressure martensitic phase exhibits a shock velocity that is weakly dependent on the particle velocity, consistent with other martensitic Fe-alloys. [ABSTRACT FROM AUTHOR]

Capturing the dynamic response of a material under high strain-rate deformation often demands challenging and time consuming experimental effort. While shock hydrodynamic simulation methods can aid in this area, a priori characterizations of the material strength under shock loading and spall failure are needed in order to parameterize constitutive models needed for these computational tools. Moreover, parameterizations of strain-rate-dependent strength models are needed to capture the full suite of Richtmyer–Meshkov instability (RMI) behavior of shock compressed metals, creating an unrealistic demand for these training data solely on experiments. Herein, we sweep a large range of geometric, crystallographic, and shock conditions within molecular dynamics (MD) simulations and demonstrate the breadth of RMI in Cu that can be captured from the atomic scale. Yield strength measurements from jetted and arrested material from a sinusoidal surface perturbation were quantified as Y RMI = 0.787 ± 0.374 GPa, higher than strain-rate-independent models used in experimentally matched hydrodynamic simulations. Defect-free, single-crystal Cu samples used in MD will overestimate Y RMI , but the drastic scale difference between experiment and MD is highlighted by high confidence neighborhood clustering predictions of RMI characterizations, yielding incorrect classifications. [ABSTRACT FROM AUTHOR]

High-entropy alloys are attracting an increasing interest due to their promising mechanical properties. However, their high-pressure properties are not fully understood. We study shock-induced spallation in a nanocrystalline high-entropy alloy using various grain sizes. Our results show that the spall strengths for the nanocrystals are significantly reduced in comparison to single crystals. In contrast to previous results on single crystals, we observe a large number of stacking faults, twins, and dislocations during the shock, which persist even during the release of the shock wave. This behavior is in good agreement with recent experiments of shock loading via high power lasers where pronounced nanotwinning has been observed in the recovered samples. [ABSTRACT FROM AUTHOR]

Richtmyer–Meshkov instability developed at a solid–vacuum interface after reflection of a shock wave is studied using the smoothed particle hydrodynamics (SPH) method. SPH simulations are performed for aluminum, copper, and tantalum samples with free surfaces having machined grooves of sinusoidal shape. The obtained simulation results agree well with the experimental data for different loading regimes. Our simulations demonstrate three regimes of material response to shock loading, where conditions depend on the yield strength for a given strain rate. First, at weak elastic shocks, the grooved surface experiences shear oscillations only. Then, a more intense shock loading produces plastic strain resulting in a plastic spike with the limited run from the surface. It is found that after the arrest of the plastic motion, the formed spike oscillates with the same period as in the elastic regime. Finally, the heavy load produces the unlimited growth of plastic or liquid jet, which leads to its fragmentation at later times. The transition from limited to unlimited jet growth depends on the geometry of the corrugated surface. We estimate the critical amplitude of corrugations required for unlimited spike growth. The used simulation techniques can provide the more accurate mechanical properties of materials to achieve a better agreement. [ABSTRACT FROM AUTHOR]

The response of a wide class of heterogeneous energetic materials (HEs) to loads is determined by dynamics at the meso-scale, i.e., by physicochemical processes in their underlying microstructure. Structure–property–performance (S–P–P) linkages for such materials can be developed in a multi-scale framework, connecting the physics and thermophysical properties at the meso-scale to response at the macro-scale. Due to the inherent stochasticity of the microstructure, ensembles of microstructures are required to conduct meso-scale simulations to establish S–P–P linkages. Here, a deep neural network-based method called deep feature representation is applied to generate a range of material microstructures from heterogeneous energetic materials to metal foams and metallic mixtures. The method allows for the generation of stochastic microstructures using a single real microstructure as the input and is not limited to low packing density or topological complexity of solids. In its application to pressed energetic materials, we show that qualitative and quantitative features of real (i.e., imaged) microstructures are captured in the synthetic microstructures. Therefore, a stochastic ensemble of synthetic microstructures can be created for use in reactive meso-scale simulations to relate the microstructures of HEs to their performance. While the focus is on pressed HE microstructures, we also show that the method is general and useful for generating microstructures for in silico experiments for a wide range of composite/multiphase materials, which can be used to establish S–P–P linkages. [ABSTRACT FROM AUTHOR]

The aim of this Tutorial is to help new researchers understand how to perform molecular dynamics (MD) simulations of the shock response of materials and to provide a brief discussion of how MD can provide important insights into issues in the shock physics of crystalline and amorphous materials. Two distinct approaches for generating shock waves are reviewed. Non-equilibrium MD simulations generate a shock front, usually moving along one axis of the sample, with the processes associated with shock wave propagation monitored throughout the simulation. Equilibrium MD simulations characterize the equilibrated state of a shocked material behind the shock wave front, without explicit consideration of the dynamics of wave propagation. Ultimately, using either method, and by using analysis techniques capable of extracting thermodynamic information and identifying defects, MD simulations can provide a powerful mechanistic understanding of shock that complements shock experiments. [ABSTRACT FROM AUTHOR]

This work presents a structural study of shock-compressed states in Ag to 331 GPa, accessed via laser shock compression. Structures of the resulting crystalline phases and the average atomic distribution of the liquid state are determined using in situ x-ray diffraction. We employ structure factor analysis, adapted for a non-monochromatic x-ray source, to determine the density of the liquid phase from analysis of x-ray diffraction data for the first time in shock compressed Ag. We also present a detailed analysis of the crystalline phases, which shows good agreement with the phase boundaries reported in previous experimental and theoretical works. We utilize the whole powder pattern fitting approach implemented in the MAUD package to constrain stacking faults in the face centered cubic structure. We observe the ambient fcc structure up to a stress of 146 GPa before a transition to a body-centered cubic structure and liquid phase at 179 GPa, with full melting above 212 GPa. [ABSTRACT FROM AUTHOR]

Dual-phase nanoscale lamellar microstructures containing alternating regions of soft phase and hard phase are known to produce alloys with an exceptional combination of strength and plasticity. Here, the effect of layer thickness on the mechanical properties and deformation mechanism of the fcc/bcc dual-phase CoNiFeAlxCu1−x high-entropy alloys multilayers are investigated by the molecular dynamics simulation method. The results show that the deformation behavior of the multilayers is strongly related to the layer thickness. At the yield point, the deformation behavior of the small thickness multilayer is caused by the dislocation slip in the fcc phase, while the plastic deformation of the large thickness multilayer is initiated by the bcc → hcp phase transformation in the bcc phase. During the subsequent plastic deformation, the phase transformation of bcc → fcc also occurred in the bcc phase of the multilayer, which depended on the relative size of the bcc phase in the multilayer. Especially for the multilayer with the layer thickness of 2 nm, the bcc → fcc phase transformation promotes the formation of twins, and the fcc/bcc phase interface transforms into a perfect twin boundary. The twin formation mechanism and phase transformation mechanism are also discussed in detail. [ABSTRACT FROM AUTHOR]

Large-scale molecular dynamics (MD) simulations were carried out to investigate the shock-induced evolution of microstructure in Fe-based systems comprising single-crystal and layered Cu/Fe alloys with a distribution of interfaces. The shock compression of pure single-crystal Fe oriented along [110] above a threshold pressure results in a BCC (α) → HCP (ɛ) phase transformation behavior that generates a distribution of ε phase variants in the phase transformed region of the microstructure behind the shock front. The propagation of the release wave through a phase transformed ε phase causes a reverse ɛ → α phase transformation and renders a distribution of twins for the [110] oriented Fe that serve as void nucleation sites during spall failure. The simulations reveal that the α → ɛ → α transformation-induced twinning for shock loading along the [110] direction is due to a dominant ɛ phase variant formed during compression that rotates on the arrival of the release wave followed by a reverse phase transformation to twins in the α phase. The modifications in the evolution of the ɛ phase variants and twins in Fe behavior are also studied for Cu–Fe layered microstructures due to the shock wave interactions with the Cu/Fe interfaces using a newly constructed Cu–Fe alloy potential. The MD simulations suggest that interfaces affect the observed variants during shock compression and, hence, distributions of twins during shock release that affects the void nucleation stresses in the Fe phase of Cu/Fe microstructures. [ABSTRACT FROM AUTHOR]

As a typical body-centered cubic material, Ta has both high strength and high temperature resistance and is, thus, widely applied in the field of high-energy physics. In this work, the spallation behavior and its underlying physical mechanism of nano-polycrystalline Ta was systematically studied by non-equilibrium molecular dynamics simulations, with special attention to the internal grain size effect vs external shock intensity. The results reveal that the grain size effects on void evolution, spallation strength, and corresponding mechanical and thermodynamic responses are different under different shock intensities. Under the piston velocity of 0.75 km/s, when the grain size decreases from 30 to 2 nm, the spallation mechanism switches from intergranular fracture (d ≥ 10 nm) to cavitation failure (d ≤ 5 nm), and the correlation between spallation strength and grain size also switches from an inverse Hall–Petch to a Hall–Petch relation at a critical grain size dc ∼ 10–20 nm. As the piston velocity increases to 1.5 or 1.8 km/s, a failure mode transition from classical spallation to micro-spallation is observed, leading to a significantly weakened grain size effect on the spallation strength. Through thermodynamic analysis, melting is detected in the tensile region, which is responsible for the micro-spallation. These results can help to understand the effects of internal grain size and external shock intensity on the spallation behavior of Ta and make a leap in the design of shock-resistant materials. [ABSTRACT FROM AUTHOR]

By taking the spatial and temporal Fourier transforms of the coordinates of the atoms in molecular dynamics simulations conducted using an embedded-atom-method potential, we calculate the inelastic scattering of x rays from copper single crystals shocked along [001] to pressures of up to 70 GPa. Above the Hugoniot elastic limit, we find that the copious stacking faults generated at the shock front introduce strong quasi-elastic scattering (QES) that competes with the inelastic scattering signal, which remains discernible within the first Brillouin zone; for specific directions in reciprocal space outside the first zone, the QES dominates the inelastic signal overwhelmingly. The synthetic scattering spectra we generate from our Fourier transforms suggest that energy resolutions of order 10 meV would be required to distinguish inelastic from quasi-elastic scattering within the first Brillouin zone of shock-loaded copper. We further note that high-resolution inelastic scattering also affords the possibility of directly measuring particle velocities via the Doppler shift. These simulations are of relevance to future planned inelastic scattering experiments at x-ray Free Electron Laser facilities. [ABSTRACT FROM AUTHOR]

We study the deformation of tantalum under extreme loading conditions. Experimental velocity data are drawn from both ramp loading experiments on Sandia's Z-machine and gas gun compression experiments. The drive conditions enable the study of materials under pressures greater than 100 GPa. We provide a detailed forward model of the experiments including a model of the magnetic drive for the Z-machine. Utilizing these experiments, we simultaneously infer several different types of physically motivated parameters describing equation of state, plasticity, and anelasticity via the computational device of Bayesian model calibration. Characteristics of the resulting calculated posterior distributions illustrate relationships among the parameters of interest via the degree of cross correlation. The calibrated velocity traces display good agreement with the experiments up to experimental uncertainty as well as improvement over previous calibrations. Examining the Z-shots and gun-shots together and separately reveals a trade-off between accuracy and transferability across different experimental conditions. Implications for model calibration, limitations from model form, and suggestions for improvements are discussed. [ABSTRACT FROM AUTHOR]

A characteristic region with vacancy concentration ranging from 0% to 2% was introduced into the single-crystal iron to investigate the effects of vacancies on plasticity and phase transformation of single-crystal iron under shock loading. The simulations were implemented by applying non-equilibrium molecular dynamics simulations with an excellent modified analytic embedded-atom method (MAEAM) potential. A fixed piston velocity of vp = 0.5 km/s was applied in our simulations, under which no plasticity or phase transformation occurred in the perfect single-crystal iron based on the description of the used MAEAM potential. The plasticity and phase transformation in iron were observably influenced by the vacancies as shown in this work. Significant anisotropy of shock response was distinctly exhibited. The nucleation and growth of dislocation loops emitting from the vacancy region were clearly observed in the sample that was shocked along the [110] direction, and the activated slip systems were determined as (11 2 ¯) [111] and (112) [ 11 1 ¯ ]. The vacancies and the vacancies-induced dislocation loops provided preferential nucleation positions for the subsequent phase transformation, which resulted in the phenomenon that the phase transformation product (HCP phase) always preferentially appeared in the vacancy region. The influences of different vacancy concentrations on plasticity and phase transformation were also discussed. [ABSTRACT FROM AUTHOR]

Experiments using broadband Laue x-ray diffraction (XRD) were used to examine the lattice structure of dynamically compressed [100]-oriented single crystal iron samples at the Dynamic Compression Sector at the Advanced Photon Source. These experiments used 1 μ m thick iron single crystal samples sandwiched between a polyimide ablator and a polycarbonate window. A 100 J, 10 ns duration laser pulse incident on the polyimide ablator was used to shock compress the iron samples to initial stresses greater than 25 GPa, exceeding the ∼ 13 GPa alpha (body-centered-cubic or bcc structure) to epsilon (hexagonal-close-packed or hcp structure) phase transition stress. XRD measurements were performed at various times relative to the shock wave entering the iron sample: early times, <∼ 150 ps while the initial shock waves propagated through the iron; intermediate times, after the iron equilibrated with the ablator and window reaching a plateau stress state (12 or 17 GPa) lasting several nanoseconds; and late times, during uniaxial strain release. The early time measurements show that in < ∼ 150 ps, the high-pressure hcp phase is relaxed with a c / a ratio of 1.61, contrary to previous laser shock experiments where a c / a ratio of 1.7 was inferred. In the plateau stress state and partially released states, XRD measurements showed that the hcp structure retained a c / a ratio of 1.61 with no observable changes in the microstructure. Upon stress release at ∼ 1 GPa/ns release rate, the reverse phase transition (hcp to bcc) to the original single crystal orientation (implying a transformation memory effect) was observed to reach completion somewhere between 13 and 11 GPa, indicating little stress hysteresis under rapid uniaxial strain release. A similar memory effect for the reverse hcp to bcc transformation has been previously observed under hydrostatic compression. However, the bcc/hcp orientation relationships differ somewhat between dynamic and static compression experiments, implying that the transformation pathway under uniaxial dynamic strain differs from the Burgers mechanism. [ABSTRACT FROM AUTHOR]

When a metallic specimen is plastically deformed, its underlying crystal structure must often rotate in order to comply with its macroscopic boundary conditions. There is growing interest within the dynamic-compression community in exploiting x-ray diffraction measurements of lattice rotation to infer which combinations of plasticity mechanisms are operative in uniaxially shock- or ramp-compressed crystals, thus informing materials science at the greatest extremes of pressure and strain rate. However, it is not widely appreciated that several of the existing models linking rotation to slip activity are fundamentally inapplicable to a planar compression scenario. We present molecular dynamics simulations of single crystals suffering true uniaxial strain and show that the Schmid and Taylor analyses used in traditional materials science fail to predict the ensuing lattice rotation. We propose a simple alternative framework based on the elastoplastic decomposition that successfully recovers the observed rotation for these single crystals and can further be used to identify the operative slip systems and the amount of activity upon them in the idealized cases of single and double slip. [ABSTRACT FROM AUTHOR]

The availability of pulsed x rays on short timescales has opened up new avenues of research in the physics and chemistry of shocked materials. The continued installation of shock platforms such as gas guns and high power lasers placed at beamline x-ray facilities has advanced our knowledge of materials shocked to extreme conditions of pressure and temperature. In addition, theoretical advancements have made direct correspondence with high-pressure x-ray experiments more viable, increasing the predictive capability of these models. In this paper, we discuss both recent experimental results and the theory and modeling that has been developed to treat these complex situations. Finally, we discuss the impact that new platforms and increased beam time may have on the future direction of this field. [ABSTRACT FROM AUTHOR]

Understanding dynamic fragmentation in shock-loaded metals and predicting properties of the resulting ejecta are of considerable importance for both basic and applied science. The nature of material ejection has been shown to change drastically when the free surface melts on compression or release. In this work, we present hydrodynamic simulations of laser-driven microjetting from micron-scale grooves on a tin surface. We study microjet formation across a range of shock strengths from drives that leave the target solid after release to drives that induce shock melting in the target. The shock-state particle velocity (U p) varies from 0.3 to 3 km/s and the shock breakout pressure is 3–120 GPa. The microjet tip velocity is 1–8 km/s and the free-surface velocity varies from 0.1 to 5 km/s. Two tin equations of state are examined: a "soft" model (LEOS 501) where the target melts for U p > --> 1 km/s and a more detailed multiphase model (SESAME 2161) that melts for U p > --> 1.4 km/s. We use these two models to examine the influence of phase change and the choice of the material model on microjet formation and evolution. We observe in our computational results that jet formation can be classified into three regimes: a low-energy regime where material strength affects jet formation, a moderate-energy regime dominated by the changing phase of tin material, and a high-energy regime where results are insensitive to the material model and jet formation is described by an idealized steady-jet theory. Using an ensemble of 2D simulations, we show that these trends hold across a wide range of drive energies and groove angles. [ABSTRACT FROM AUTHOR]

Recent progress in the development of dynamic strength experimental platforms is allowing for unprecedented insight into the assumptions used to construct constitutive models operating in extreme conditions. In this work, we make a quantitative assessment of how tantalum strength scales with its shear modulus to pressures of hundreds of gigapascals through a cross-platform examination of three dynamic strength experiments. Specifically, we make use of Split–Hopkinson pressure bar and Richtmyer–Meshkov instability experiments to assess the low-pressure strain and strain rate dependence. Concurrent examination of magnetically driven ramp-release experiments up to pressures of 350 GPa allows us to examine the pressure dependence. Using a modern description of the shear modulus, validated against both ab initio theory and experimental measurements, we then assess how the experimentally measured pressure dependence scales with shear modulus. We find that the common assumption of scaling strength linearly with the shear modulus is too soft at high pressures and offer discussion as to how descriptions of slip mediated plasticity could result in an alternative scaling that is consistent with the data. [ABSTRACT FROM AUTHOR]

A new computational setup suitable for the exploration of nonlinear effects in free propagation and dissipation of surface acoustic waves (SAWs) is developed based on the molecular dynamics (MD) simulation method. First applications of the computational model demonstrate the ability of atomistic simulations to reproduce the key features of the nonlinear SAW evolution, which are distinct from their well-known counterparts in bulk wave propagation. In particular, the MD simulations predict the increasing localization of the acoustic energy near the surface of the substrate during the nonlinear sharpening of the wave profile, which leads to the formation of a shock front with characteristic cusps in the horizontal strain and velocity profiles. The peak values of surface strain and velocity associated with the cusps can significantly exceed those of the initial wave. Some of the effects revealed in the MD simulations are outside the capabilities of continuum-level models and have not been explored so far. These include the observation of an unusual quadratic correction to the dispersion relation at short wavelengths defined by the frequency-dependent localization of SAWs near the surface of the substrate, the establishment of a new mechanism of the energy dissipation at the SAW shock front, where SAW harmonics generated at the limit of frequency up-conversion transform very effectively into clouds of phonon wave packets descending into the substrate bulk, and the generation of localized zones of plastic deformation at a substantial distance from the wave source. Overall, the MD methodology developed for atomistic modeling of free SAW propagation not only enables detailed analysis of the intrinsic properties of nonlinear SAWs and verification of theoretical models but also opens up a broad range of opportunities for investigation of acoustically induced surface processes, material modification by SAWs, and the interaction of SAWs with preexisting crystal defects and other material heterogeneities. [ABSTRACT FROM AUTHOR]

Using measurements of the evolution of shock compression pulses and the rise time of plastic shock waves, the dependences of the yield stress and dynamic tensile strength (spall strength) of lead were determined depending on the strain rate in a range of 104 to 107 s−1 at room temperature and at 280–310 °C. Similar to other metals with a face-centered cubic structure, the dynamic yield stress of lead under these conditions increased abnormally as the temperature increased. At room temperature, the plastic strain rate in the shock wave did not significantly differ from the initial rate in the elastic precursor wave at the same value of the shear stress, but significantly exceeded it at 280 °C. [ABSTRACT FROM AUTHOR]

This report details the analyses and related uncertainties in measuring longitudinal-stress–density paths in indirect laser-driven ramp equation-of-state (EOS) experiments [Smith et al., Nat. Astron. 2(6), 452–458 (2018); Smith et al., Nature 511(7509), 330–333 (2014); Fratanduono et al., Science 372(6546), 1063–1068 (2021); and Fratanduono et al., Phys. Rev. Lett. 124(1), 015701 (2020)]. Experiments were conducted at the National Ignition Facility (NIF) located at the Lawrence Livermore National Laboratory. The NIF can deliver up to 2 MJ of laser energy over 30 ns and provide the necessary laser power and control to ramp compress materials to TPa pressures (1 TPa = 10 × 106 atmospheres). These data provide low-temperature solid-state EOS data relevant to the extreme conditions found in the deep interiors of giant planets. In these experiments, multi-stepped samples with thicknesses in the range of 40–120 µm experience an initial shock compression followed by a time-dependent ramp compression to peak pressure. Interface velocity measurements from each thickness combine to place a constraint on the Lagrangian sound speed as a function of particle velocity, which in turn allows for the determination of a continuous stress–density path to high levels of compressibility. In this report, we present a detailed description of the experimental techniques and measurement uncertainties and describe how these uncertainties combine to place a final uncertainty in both stress and density. We address the effects of time-dependent deformation and the sensitivity of ramp EOS techniques to the onset of phase transformations. [ABSTRACT FROM AUTHOR]

Polycrystalline copper samples were deformed in the range of strain rate between ~10−3 and 107 s−1 using a material testing machine, split Hopkinson pressure bar and electric gun. The quasi-static and Hopkinson bar samples were compressed at the strains of 0.1 and 0.4, and the electric gun samples were compressed at the shock pressures of 19, 25, 35 and 49 GPa. The dislocation structure in the recovered samples was determined using high-resolution X-ray line profile analysis. Compared to the quasi-static and Hopkinson bar tests, different characteristics of the evolution of dislocation density and arrangement were found in the planar plate impacts of the electric gun. The correlation between the flow stresses and the dislocation densities in the samples was discussed using the Taylor equation. [ABSTRACT FROM AUTHOR]