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Ignition characteristics of laser-ablated aluminum at shock pressures up to 2 GPa
The ignition of aluminum particles under high pressure and temperature conditions is considered. The laser ablation method is used to generate oxide-free aluminum particles exposed to pressures ranging between 0.35 and 2.2 GPa. A continuous wave CO{sub 2} laser radiation heats the surface of the aluminum target until ignition is observed. We confirm ignition by a spectroscopic analysis of AlO vibronic band of 484 nm wavelength, and the radiant temperature is measured with respect to various pressures for estimating the heating energy for ignition. The ignition characteristics of the oxide-free aluminum particles exposed to extremely high pressures are reported.
Ab initio studies on phase transition, thermoelastic, superconducting and thermodynamic properties of the compressed cubic phase of AlH{sub 3}
The phase transition, thermoelastic, lattice dynamic, and thermodynamic properties of the cubic metallic phase AlH{sub 3} were obtained within the density-function perturbation theory. The calculated elastic modulus and phonon dispersion curves under various pressures at 0 K indicate the cubic phase is both mechanically and dynamically stable above 73 GPa. The superconducting transition temperature T{sub c} was calculated using the Allen-Dynes modification of the McMillan formula based on BCS theory. The calculations show that T{sub c} for the cubic phase AlH{sub 3} is 8.5 K (μ{sup *}=0.1) at the onset of this phase (73 GPa), while decreases to 5.7 K at 80 GPa and almost disappears at 110 GPa, consisting with experimental phenomenon that there was no superconducting transition observed down to 4 K over a wide pressure range 110–164 GPa. It is found that the soft phonon mode for branch 1, namely, the lowest acoustic mode, plays a crucial role in elevating the total EPC parameter λ of cubic AlH{sub 3}. And the evolution of T{sub c} with pressure follows the corresponding change of this soft mode, i.e. this mode is responsible for the disappearance of T{sub c} in experiments. Meanwhile, the softening of this lowest acoustic mode originates from the electronic momentum transfer from M to R point. This phenomenon provides an important insight into why drastic changes in the diffraction pattern were observed in the pressure range of 63–73 GPa in Goncharenko's experiments. Specifically, once finite electronic temperature effects are included, we find that dynamical instabilities can be removed in the phonon dispersion for P≥63 GPa, rendering the metastability of this phase in the range of 63–73 GPa, and T{sub c} (15.4 K) becomes remarkably high under the lowest possible pressure (63 GPa) compared with that of under 73 GPa (8.5 K). Our calculations open the possibility that finite temperature may allow cubic AlH{sub 3} to be dynamically stabilized even for pressures below 73 GPa. It is reasonable to deduced that if special techniques, such as rapid decompression, quenching, and annealing, are implemented in experiments, higher T{sub c} can be observed in hydrides or hydrogen-rich compounds under much lower pressure than ever before.
Presto 4.20 user's guide : addendum for shock capabilities.
This is an addendum to the Presto 4.20 User's Guide to document additional capabilities that are available for use in the Presto{_}ITAR code that are not available for use in the standard version of Presto. Presto{_}ITAR is an enhanced version of Presto that provides capabilities that make it regulated under the U.S. Department of State's International Traffic in Arms Regulations (ITAR) export-control rules. This code is part of the Vivace product, and is only distributed to entities that comply with ITAR regulations. The enhancements primarily focus on material models that include an energy-dependent pressure response, appropriate for very large deformations and strain rates. Since this is an addendum to the standard Presto User's Guide, please refer to that document first for general descriptions of code capability and use. This addendum documents material models and element features that support energy-dependent material models.
Sierra/SolidMechanics 4.22 user's guide : addendum for shock capabilities.
This is an addendum to the Sierra/SolidMechanics 4.22 User's Guide to document additional capabilities that are available for use in the Presto{_}ITAR code that are not available for use in the standard version of Sierra/SolidMechanics (Sierra/SM). Presto{_}ITAR is an enhanced version of Sierra/SM that provides capabilities that make it regulated under the U.S. Department of State's International Traffic in Arms Regulations (ITAR) export-control rules. This code is part of the Vivace product, and is only distributed to entities that comply with ITAR regulations. The enhancements primarily focus on material models that include an energy-dependent pressure response, appropriate for very large deformations and strain rates. Since this is an addendum to the standard Sierra/SolidMechanics User's Guide, please refer to that document first for general descriptions of code capability and use. This addendum documents material models and element features that support energy-dependent material models.
High-pressure control of optical nonlinearity in the polar Weyl semimetal TaAs
The transition metal monopnictide family of Weyl semimetals recently has been shown to exhibit anomalously strong second-order optical nonlinearity, which is theoretically attributed to a highly asymmetric polarization distribution induced by their polar structure. We experimentally test this hypothesis by measuring optical second harmonic generation (SHG) from TaAs across a pressure-tuned polar-to-nonpolar structural phase transition. Despite the high-pressure structure remaining noncentrosymmetric, the SHG yield is reduced by more than 60% by 20 GPa as compared to the ambient pressure value. By examining the pressure dependence of distinct groups of SHG susceptibility tensor elements, we find that the yield is primarily controlled by a single element that governs the response along the polar axis. Furthermore, our results confirm a connection between the polar axis and the giant optical nonlinearity of Weyl semimetals and demonstrate pressure as a means to tune this effect in situ.
Short- and Intermediate-Range Structure and Dynamics of Fe-Ni-C Liquid Under Compression
Properties of liquid Fe alloys under high-pressure conditions are crucial for understanding the composition, thermal state, and dynamics of Earth’s core. Experiments on such liquids, however, are often performed under pressures far below those of the outer core, necessitating long extrapolations of experimental results to core conditions. Such estimates can be complicated by light elements possibly forming pressure-dependent molecular clusters that can significantly affect the physical properties of liquids as core conditions are approached. First-principles molecular dynamics simulations were employed to compute the properties of an Fe-Ni-C liquid with a composition of Fe 3.7 Ni 0.37 C at 1673 K and pressures from 0 to 67 GPa to benchmark computational methods on pressure effects on the structure and properties of the liquid relative to low pressure experimental results. The short-range structure is manifested by the coordination number (CN) of Fe/Ni-Fe/Ni being around 12, indicative of a nearly close-packed structure in the pressure range, and the CN of C-Fe/Ni gradual increasing from 6.5 to 8.5, indicative of an approximately octahedral to cubic transition as pressure increases. The Fe/Ni-Fe/Ni bond distance, however, is found to be 10 times more compressible than the C-Fe/Ni distance. The intermediate-range structure of Fe/Ni-Fe/Ni and C-Fe/Ni subsystems, described by a partial configurationally decomposed distribution function, undergoes substantial changes, characterized by a significant increase of the number of polyhedra that share 3 atoms with each other. Such dense configurations are related to an increased bulk modulus, decreased diffusion coefficient, decreased activation volume for diffusion, and increased shear viscosity. Reproducing the experimental observations at low pressures provides important support for modeling the liquid under the conditions relevant to the outer core.
Room temperature decomposition of dimethyl methylphosphonate on cuprous oxide yields atomic phosphorus
Organophosphorus compounds have a wide range of reactivity depending on the coordination and oxidation state of the P atom. Due to their toxicity, certain organophosphonates are used as pesticides, herbicides, and, notoriously, as chemical nerve agents. The organophosphonate decomposition mechanism depends strongly on the substrate material, which motivates careful analysis of a range of potential materials for decontamination and sensing applications. Here, we present a study of the decomposition of dimethyl methylphosphonate (DMMP), a simulant molecule for the nerve agent sarin, on polycrystalline cuprous oxide surfaces (Cu 2 O). We use ambient pressure X-ray photoelectron spectroscopy (APXPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy to monitor the pressure-dependent surface chemistry during exposure to DMMP vapor. At room temperature, we observe extensive degradation of DMMP, which includes the formation of reduced P products on the sample surface. We identify five unique P-containing species in the P 2p APXPS spectra, including atomic P and a surface-bound phosphinate [O=PH(OCH 3 )Osingle bondCu]. Here we propose a DMMP decomposition pathway whereby accumulation of this phosphinate species leads to an autocatalytic reaction on the Cu 2 O surface which yields reduced P species. After DMMP exposure, heating the Cu 2 O sample to 265°C leads to complete removal of all carbonaceous species and accumulation of a phosphate layer with stoichiometry similar to P 2 O 5 . These results introduce a new mechanism of room-temperature DMMP decomposition on metal oxides, which could be leveraged for the design of tailored metal oxide materials for catalyzing organophosphonate decomposition.
Electronic transport, thermal transport, thermal expansion, and magnetization in the strongly correlated metal LaNiO 3
Perovskite structured LaNiO 3 is a strongly correlated metal with intriguing thermal and magnetic properties. The volume dependence of calculated and measured physical properties can add additional critical information to develop a more in-depth understanding of this strongly correlated phenomenon. Taking advantage of recent single crystal LaNiO 3 growth using the floating-zone method, we have measured the thermal expansion, the magnetostriction, and the pressure dependence of the magnetic susceptibility, which then allows derivation of the Grüneisen parameters γ e = $\frac{dlnN(E_F)}{d lnV}$, γ χ = $\frac{dlnχ}{d lnV}$, as well as of electric and thermal transport properties. We simulate the volume dependence of structural and magnetic properties using Density Functional Theory calculations at the Generalized Gradient Approximation level. A large discrepancy between experimental values and calculated ones suggests that strong correlations are likely to be dynamic in nature. This study also provides a side-by-side comparison of measurements in single crystal and polycrystalline samples of LaNiO 3 to elucidate intrinsic materials properties. A broad hump at high temperatures in the temperature dependence of magnetization found in the single crystal sample of LaNiO 3 has been rationalized by a model that includes the influence of electron correlations on the Landau diamagnetism.
A theoretical study of a two-wavelength lidar technique for the measurement of atmospheric temperature profiles
The theory of differential absorption lidar measurements for lines with a Voigt profile is given and applied to a two-wavelength technique for measuring the atmospheric temperature profile using a high J line in the oxygen A band. Explicit expressions for the temperature and pressure dependence of the absorption coefficient are developed for lines with a Voigt profile. An iteration procedure for calculating the temperature for narrow laser bandwidths is described which has an accuracy better than 0.2 K for bandwidths less than 0.01/cm. To reduce the errors in lidar measurements due to uncertainties in pressure, a method for estimating the pressure from the temperature profile is described. A procedure for extending the differential absorption technique to the case of finite laser bandwidth with good accuracy is also described. Simulation results show that a knowledge of the laser frequency is needed to 0.005/cm for accurate temperature measurements. Evaluation of the sensitivity for both ground- and Shuttle-based measurements shows accuracies generally better than 1 K. This technique allows up to an order of magnitude improvement in sensitivity compared to other differential absorption lidar techniques.
Unified Formulation of the Aeroelasticity of Swept Lifting Surfaces
An unified approach for dealing with stability and aeroelastic response to time-dependent pressure pulses of swept wings in an incompressible flow is developed. To this end the indicial function concept in time and frequency domains, enabling one to derive the proper unsteady aerodynamic loads is used. Results regarding stability in the frequency and time domains, and subcritical aeroelastic response to arbitrary time-dependent external excitation obtained via the direct use of the unsteady aerodynamic derivatives for 3-D wings are supplied. Closed form expressions for unsteady aerodynamic derivatives using this unified approach have been derived and used to illustrate their application to flutter and aeroelastic response to blast and sonic-boom signatures. In this context, an original representation of the aeroelastic response in the phase space was presented and pertinent conclusions on the implications of some basic parameters have been outlined.
Rate Dependent Deformation and Strength Analysis of Polymer Matrix Composites
A research program is being undertaken to develop rate dependent deformation and failure models for the analysis of polymer matrix composite materials. In previous work in this program, strain-rate dependent inelastic constitutive equations used to analyze polymers have been implemented into a mechanics of materials based composite micromechanics method. In the current work, modifications to the micromechanics model have been implemented to improve the calculation of the effective inelastic strain. Additionally, modifications to the polymer constitutive model are discussed in which pressure dependence is incorporated into the equations in order to improve the calculation of constituent and composite shear stresses. The Hashin failure criterion is implemented into the analysis method to allow for the calculation of ply level failure stresses. The deformation response and failure stresses for two representative uniaxial polymer matrix composites, IM7/977-2 and AS4-PEEK, are predicted for varying strain rates and fiber orientations. The predicted results compare favorably to experimentally obtained values.
Calibration of ruby and matlockite luminescence lines from the melting of mercury: constraints on the initial slopes
We have measured the luminescence shifts of the ruby’s R1- and R2-lines and the line of 5 D 0 → 7 F 0 from Sm 2+ :SrFCl corresponding to the melting pressure of mercury that is recommended by the AIRAPT task force as an International Practical Pressure Scale (IPPS). The linear coefficients of the pressure dependence of the R1-, R2-lines, and the luminescence line of Sm 2+ :SrFCl are determined to be 0.3722 ± 0.002, 0.3796 ± 0.002, and 1.123 ± 0.002 nm/GPa, respectively. The results not only put tight constraints on the initial slopes of ruby and Sm 2+ :SrFCl gauges, but also link the luminescence-based pressure gauges to the more fundamental primary piston gauges.
Ultrafast structural response of shock‐compressed plagioclase
Abstract Meteor impacts can induce unique pressure‐dependent structural changes in minerals due to the propagation of shock waves. Plagioclase—ubiquitous throughout the Earth’s crust, extraterrestrial bodies, and meteorites—is commonly used for reconstructing the impact history and conditions of the parent bodies. However, there have been unresolved inconsistencies in the interpretation of shock transformations across previous studies: The pressure at which amorphization begins and the process by which it occurs is the subject of ongoing debate. Here, we utilize time‐resolved in situ X‐ray diffraction (XRD) to probe the phase transformation pathway of plagioclase during shock compression at a sub‐nanosecond timescale. Direct amorphization begins at pressures much lower than what was previously assumed, just above the Hugoniot elastic limit of 5 GPa, with full amorphization to a high‐density amorphous phase, observed at 32(10) GPa and 20 ns. Upon release, the material partially recrystallizes back into the original structure, demonstrating a memory effect.
Pressure-Induced Decrease in the Curie Temperature of Gd{sub 2}Fe{sub 17}: LSDA+U Calculations
To explain the magnetic properties of advanced ferromagnetic intermetallic compounds of the R{sub 2}Fe{sub 17} (R is a rare-earth element) class, experimentalists often use the hypothesis of competition between ferromagnetic exchange and antiferromagnetic exchange between four types of the nearest iron atoms in nonequivalent lattice sites. For the rhombohedral Gd{sub 2}Fe{sub 17} ferromagnet, we calculate the magnetic moments of iron and gadolinium ions, the parameters of exchange between Fe atoms, and Curie temperature T{sub C} at a zero pressure and during hydrostatic lattice compression. The magnetic moment of the unit cell of Gd{sub 2}Fe{sub 17} is shown to decrease under pressure, and this decrease is almost completely associated with a decrease in the magnetic moments of Fe rather than Gd ions, the pressure dependence of the magnetic moments of which is weaker by an order of magnitude. In contrast to the hypothesis regarding the competition of exchange interactions between different kinds of Fe atoms, the parameters of exchange between the nearest iron atoms in different crystallographic sites are found to be positive ferromagnetic (at a zero pressure and during compression), and a ferromagnetic character of interaction is shown to remain unchanged under pressure even for Fe atoms in the so-called dumbbell sites with the nearest interatomic distances. The Curie temperature T{sub C} of Gd{sub 2}Fe{sub 17} is shown to decrease with increasing pressure. The changes in the exchange parameters and the magnetic moments of Gd{sub 2}Fe{sub 17} during compression are found to be mainly related to a change in the position of energy spectrum branches with respect to each other and the Fermi level ϵ{sub F} rather than to a change in the overlapping of wavefunctions, which play a minor role.
High-pressure ignition delay time measurements of a four-component gasoline surrogate and its high-level blends with ethanol and methyl acetate
Ignition delay times of a gasoline surrogate (iso-octane/toluene/n-heptane/1-hexene at 55/25/15/5% by liquid volume, developed in McCormick et al. 2017) with high-level bioblendstock-gasoline surrogate blends (50% and 85% biofuel by liquid volume of each ethanol and methyl acetate) were collected behind reflected shock waves. Post-reflected-shock temperatures ranged from 968 to 1361 K at pressures of about 4, 10, 25, and 50 atm. Data were collected for real fuel–air mixtures at fuel lean and stoichiometric conditions (φ = 0.5, 1.0) with focus on the more-practical, fuel-lean conditions. Ignition delay times were measured from OH* chemiluminescence around 307 nm using an endwall diagnostic. The RON and MON of the surrogate were 90.3 and 84.7, respectively. Ethanol was chosen due to its wide use in flex-fuel vehicles and availability, while also providing an increased octane rating. Methyl acetate was chosen for its especially high octane rating to investigate the effect of an extreme case. To validate the gasoline surrogate, the data are compared to real gasoline (RD387) and several gasoline surrogate experiments from the literature. Using the wide range of pressures studied, the gasoline surrogate’s pressure dependence was quantified to account for test-to-test variations using regression analysis. Similarly, a global correlation for gasoline and its surrogates was developed using all available data from the literature. Two modern chemical kinetics models targeting gasoline and its surrogates are compared to the ignition delay time measurements. These new high-pressure, high-bioblendstock concentration tests provide required chemical kinetic data for optimizing fuel and engine design.
Vibrational, elastic, and structural properties of cubic silicon carbide under pressure up to 75 GPa: Implication for a primary pressure scale
We present results of concomitant measurements of synchrotron x-ray diffraction (XRD), Brillouin, and Raman spectroscopy on the single crystal samples of cubic silicon carbide (3C-SiC) under quasi-hydrostatic pressures up to 65 GPa, as well as x-ray diffraction and Raman spectroscopy up to 75 GPa. We determined the equation of state of 3C-SiC and pressure dependencies of the zone-center phonon, elastic tensor, and mode Gruneisen parameters. Cubic SiC lattice was found to be stable up to 75 GPa, but there is a tendency for destabilization above 40 GPa, based on softening of a transverse sound velocity. By applying the concomitant density and elasticity measurements, we determined the pressure on the SiC sample without referring to any other pressure scale thus establishing a new primary pressure scale with a 2%–4% precision up to 65 GPa. We proposed corrections to the existing ruby and neon pressure scales, and also calibrated cubic SiC as a pressure marker for the x-ray diffraction and Raman experiments.
Electrical resistance of single-crystal magnetite (Fe 3 O 4 ) under quasi-hydrostatic pressures up to 100 GPa
We measured the pressure dependence of electrical resistance of single-crystal magnetite (Fe 3 O 4 ) under quasi-hydrostatic conditions to 100 GPa using low-temperature, megabar diamond-anvil cell techniques in order to gain insight into the anomalous behavior of this material that has been reported over the years in different high-pressure experiments. The measurements under nearly hydrostatic pressure conditions allowed us to detect the clear Verwey transition and the high-pressure structural phase. Furthermore, the appearance of a metallic ground state after the suppression of the Verwey transition around 20 GPa and the concomitant enhancement of electrical resistance caused by the structural transformation to the high-pressure phase form reentrant semiconducting-metallic-semiconducting behavior, though the appearance of the metallic phase is highly sensitive to stress conditions and details of the measurement technique.