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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Safety-Related Instrumentation and Control Pilot Upgrade: Initial Scoping Phase Implementation and Lessons Learned

In May 2016, the U.S. Nuclear Regulatory Commission (NRC) staff provided a digital instrumentation and control (I&C) regulatory infrastructure integrated action plan to the NRC for approval. One of the objectives of that plan was to establish a clear regulatory structure with reduced regulatory uncertainty to enable the expanded safe use of digital I&C in commercial nuclear reactors while continuing to ensure safety and security. To achieve this end, the NRC, with collaboration from industry, developed a streamlined License Amendment Request Alternate Review (AR) process for safety-related (SR) digital I&C upgrades. In spite of this effort, the industry has remained reluctant to perform such I&C upgrades because of perceived regulatory and financial risks associated with being the first or an early adopter of the AR process for SR I&C upgrades. The U.S. Department of Energy Light Water Reactor Sustainability Program at the Idaho National Laboratory performed Initial Scoping Phase research to help break this impasse by supporting a SR I&C Pilot Upgrade, working with MPR Associates, ScottMadden Inc., and Exelon Generation. Exelon’s Limerick Generating Station (LGS) was selected as the target for this research. This paper summarizes the Initial Scoping Phase engineering and operations, licensing, and project management activities necessary to bound the scope, schedule, and estimated cost of the project sufficiently to enable utility management authorization of Conceptual Design Phase activities. These efforts and associated products are intended to provide a template to support larger industry efforts to perform similar upgrades as a foundation stone for a digital transformation that will improve plant safety, reliability, and operational performance while lowering plant total cost of ownership. As a result of the combined effort of Exelon Generation and research participants, Conceptual Design Phase activities for the subject upgrade at LGS were approved by Exelon. Further, the U.S. Department of Energy also awarded a $50 million cost share award to Exelon in order to pave the way for SR I&C modernization and associated control room upgrades across the U.S. nuclear fleet. Additional research reports are planned for the Conceptual Design Phase, Detailed Design Phase, and the Implementation Phase of the LGS project to document the process followed and promulgate lessons learned to industry.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Continuous polyamorphic transition in high-entropy metallic glass

Polyamorphic transition (PT) is a compelling and pivotal physical phenomenon in the field of glass and materials science. Understanding this transition is of scientific and technological significance, as it offers an important pathway for effectively tuning the structure and property of glasses. In contrast to the PT observed in conventional metallic glasses (MGs), which typically exhibit a pronounced first-order nature, herein we report a continuous PT (CPT) without first-order characteristics in high-entropy MGs (HEMGs) upon heating. This CPT behavior is featured by the continuous structural evolution at the atomic level and an increasing chemical concentration gradient with temperature, but no abrupt reduction in volume and energy. The continuous transformation is associated with the absence of local favorable structures and chemical heterogeneity caused by the high configurational entropy, which limits the distance and frequency of atomic diffusion. As a result of the CPT, numerous glass states can be generated, which provides an opportunity to understand the nature, atomic packing, formability, and properties of MGs. Moreover, this discovery highlights the implication of configurational entropy in exploring polyamorphic glasses with an identical composition but highly tunable structures and properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Shockwave dissipation by interface-dominated porous structures

The advent of additive manufacturing (AM) has enabled topological control of structures at the micrometer scale, transforming the properties of polymers for a variety of applications. Examples include tailored mechanical responses, acoustic properties, and thermal properties. Porous polymer materials are a class of materials used for shock and blast mitigation, yet they frequently possess a lack of structural order and are largely developed and evaluated via trial-and-error. Here, we demonstrate control of shockwave dissipation through interface-dominated structures prepared by AM using 2-photon polymerization. A fractal structure with voids, or free surfaces, arranged less than 100 μm apart, allows for rarefaction interactions on the timescale of the shockwave loading. Simulations and dynamic x-ray phase contrast imaging experiments show that fractal structures with interfaces assembled within a “critical” volume reduce shockwave stress and wave velocity by over an order of magnitude within the first unit cell.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Binary Optimal Control of Single-Flux-Quantum Pulse Sequences

We introduce a binary, relaxed gradient, trust-region method for optimizing pulse sequences for single flux quanta (SFQ) control of a quantum computer. The pulse sequences are optimized with the goal of realizing unitary gate transformations. Each pulse has a fixed amplitude and duration. Here we model this process as an binary optimal control problem, constrained by Schrödinger’s equation, where the binary variables indicate whether each pulse is on or off. We introduce a first-order trust-region method, which takes advantage of a relaxed gradient to determine an optimal pulse sequence that minimizes the gate infidelity, while also suppressing leakage to higher energy levels. The proposed algorithm has a computational complexity of O(p log(p)), where p is the number of pulses in the sequence. We present numerical results for the H and X gates, where the optimized pulse sequences give gate fidelity’s better than 99.9%, in ≈ 25 trust-region iterations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Coatings for CSP Lifetime

The feasibility and performance of tower-technology-based concentrated solar power (CSP) is highly dependent on the efficiency of the energy transformation from sun to heat at the receiver. The higher the solar absorptivity of the receiver coating, the higher the efficiency of the plant as a whole. BrightSource Energy (BSE) has developed a series of High-Performance Coating (HPC) systems in order to achieve high absorptivity over the plant lifetime (25-35 years). This requires stable coatings that are easily applicable on the large receiver surface and will maintain their optical properties under intense solar flux and thousands of heating and cooling cycles in desert conditions. Different coating formulations are required according to the differing plant conditions: receiver materials, operating conditions (temperatures, daily cycles, etc.), and environmental conditions. BSE also developed a coating for the next generation of CSP receivers, such as those being under DOE’s CSP Gen3 program, which will be operated with high temperature heat transfer fluids at temperatures of up to 800°C, which is significantly hotter than the operating temperature of current systems. Once the coating is formulated, the next challenge is evaluating its lifetime properties. BSE has found several independent failure modes that impact HPC absorptivity degradation: • Decrease in HPC optical properties due to oxidation in the receiver tubes surface below the HPC; • HPC film deterioration due to cycling of temperatures and humidity due to daily operation startup and shutdown as well as changing ambient conditions; • Mechanical degradation due to erosion by sand and wind. Existing test methods examine various aspects independently, but do not provide a combined accelerated lifetime result. Creating such a combined test suite, with a way to interpret the results to predict the coating’s projected lifetime, was the ultimate goal of this project. The project was divided into three major workstreams: lab testing (individual failure mode tests and combined failure mode tests); developing a theoretical model for aging; and validation of the test apparatus via on-sun testing in near real-world conditions at CIEMAT-PSA. Developing a test apparatus that accurately controlled the temperature while also introducing the desired solar flux proved more challenging than expected. While in the end we did succeed in creating a test apparatus that can control temperature, solar flux, and humidity, the results did not appear to accelerate the lifetime of the samples as desired. We suspect that to properly accelerate the samples we must also subject the samples to increased amounts of oxygen. Similarly, while we successfully created a combined model that is publicly available, we were unable to validate it sufficiently to feel comfortable recommending it as a general guideline.

14 SOLAR ENERGY↗
NASA NTRS1976

Stabilization by modification of the Lagrangian

In order to reduce the error growth during a numerical integration, a method for stabilizing the differential equations of Keplerian motion is offered. It is characterized by the use of the eccentric anomaly as independent variable in such a way that the time transformation is given by a generalized Lagrange formalism. The control terms in the equations of motion obtained by this modified Lagrangian give immediately a completely Lyapunov-stable set of differential equations. The equation of time integration is modified by a control term which leads to an integral which defined the time element for the perturbed Keplerian motion.

Baumgarte, J. W.↗
NASA NTRS1980

Characterization of PMR-15 polyimide composition in thermo-oxidatively exposed graphite fiber composites

The contributions of individual resin components to total resin weight loss in 600 F air aged Celion 6000/PMR-15 polyimide composites were determined from the overall resin weight loss in the composite by chemically separating the PMR-15 matrix resin into its monomeric components. The individual resin components were also analyzed by spectroscopic techniques in order to elucidate curing and degradation mechanisms of the PMR-15 matrix resin. The isothermal weight loss of the individual resin components during prolonged 600 F thermo-oxidative aging of the composite was correlated to the changes observed in the Fourier Transform infrared spectra and Fourier Transform nuclear magnetic resonance spectra of the individual resin components. The correlation was used to identify the molecular site of the thermo-oxidative changes in PMR-15 polyimide matrix resin during 600 F curing the prolonged 600 F thermo-oxidative aging.

Alston, W. B.↗
NASA NTRS1995

Cleaning without chlorinated solvents

Because of health and environmental concerns, many regulations have been passed in recent years regarding the use of chlorinated solvents. The Oak Ridge Y-12 Plant has had an active program to find alternatives for these solvents used in cleaning applications for the past 7 years. During this time frame, the quantity of solvents purchased has been reduced by 92 percent. The program has been a twofold effort. Vapor degreasers used in batch cleaning operations have been replaced by ultrasonic cleaning with aqueous detergent, and other organic solvents have been identified for use in hand-wiping or specialty operations. In order to qualify these alternatives for use, experimentation was conducted on cleaning ability as well as effects on subsequent operations such as welding, painting, and bonding. Cleaning ability was determined using techniques such as x-ray photoelectron spectroscopy (XPS) and Fourier transform infrared spectroscopy (FTIR) which are capable of examining monolayer levels of contamination on a surface. Solvents have been identified for removal of rust preventative oils, lapping oils, machining coolants, lubricants, greases, and mold releases. Solvents have also been evaluated for cleaning urethane foam spray guns, swelling of urethanes, and swelling of epoxies.

Thompson, L. M.↗
NASA NTRS1997

Application of the Pseudo Wigner-Ville Distribution to the Measurement of the Dispersion of Lamb Modes in Graphite/Epoxy Plates

Acoustic waves propagate in thin plates as guided or Lamb modes. The velocities of these modes are dispersive in that they depend not only on the material elastic properties and density, but also on the frequency. Accurate characterization of Lamb wave dispersion is important in many acoustic based nondestructive evaluation techniques. It is necessary for ultrasonic measurements in thin plates to determine elastic properties and for flaw detection and localization. In acoustic emission (AE) testing, if not taken into account, highly dispersive Lamb mode propagation can lead to large errors in source location. In this study, the pseudo Wigner-Ville distribution (PWVD) was used for measurement of group velocity dispersion of Lamb waves in a unidirectional graphite/epoxy (AS4/3502) laminate. The PWVD is one of a number of transforms which provide a time-frequency representation of a digitized time series. Broad band acoustic waves were generated by a pencil lead fracture (Hsu-Neilsen source) and were detected with broad band ultrasonic transducers. The arrival times for the lowest order symmetric (S(sub 0)) and antisymmetric (A(sub 0)) Lamb modes were determined from measurements of the time at which the respective peak amplitudes occurred in the PWVD. Measurements were made at several source-to-detector distances and a least squares fit used to calculate the velocity. Results are presented for propagation along, and perpendicular to, the fiber direction. Theoretical dispersion curves were also calculated and a comparison between theory and experiment demonstrates good agreement.

Prosser, W. H.↗
NASA NTRS2007

Aperture-Coupled Thin-Membrane L-Band Antenna

The upper part of the figure depicts an aperture-coupled L-band antenna comprising patterned metal conductor films supported on two thin polyimide membranes separated by an air gap. In this antenna, power is coupled from a microstrip line on the lower surface of the lower membrane, through a slot in a metal ground plane on the upper surface of the lower membrane, to a radiating metal patch on the upper surface of the upper membrane. The two-membrane configuration of this antenna stands in contrast to a three-membrane configuration heretofore considered as the basis for developing arrays of dual-polarization, wideband microwave antennas that could be thin and could be, variously, incorporated into, or supported on, thin structures, including inflatable structures. By reducing the number of membranes from three to two, the present design simplifies the problems of designing and fabricating such antennas or arrays of such antennas, including the problems of integrating such antennas or arrays with thin-membrane-mounted transmit/ receive modules. In addition, the use of aperture (slot) coupling eliminates the need for rigid coaxial feed pins and associated solder connections on thin membranes, making this antenna more mechanically reliable, relative to antennas that include coaxial feed pins. This antenna is designed for a nominal frequency of 1.26 GHz. The polyimide membranes are 0.05 mm thick and have a relative permittivity of 3.4. The radiating patch is square, 8.89 cm on each side. This radiating patch lies 1.27 cm above the ground plane. The feeding microstrip line is 0.12 mm wide and has a characteristic impedance of 50 . The aperture-coupling slot, etched in the ground plane, is 0.48 mm wide and 79.5 mm long. In order to maximize coupling, the microstrip line is extended beyond the middle of the slot by a length of 36 mm, which corresponds to a transmission- line electrical length of about a quarter wavelength. The other end of the microstrip line is transformed to a 50-Ohm coplanar waveguide line, which is used for connection to a transmit/receive module. Some plated-through vias are added to the outer conductors of the coplanar waveguide to suppress parallel-plate modes. The measured and calculated 10-dB-return-loss bandwidth of the antenna is 100 MHz. By eliminating the radiating patch and the upper membrane that supports it, and performing two other simple modifications, one can convert the two-membrane antenna described above to a paper-thin single-membrane antenna, shown in the lower part of the figure. One modification is to increase the slot length to 104.95 mm; the other is to extend the microstrip to 36.68 mm past the middle of the slot. With these modifications, the slot now becomes a half-wavelength radiator with a nearly omnidirectional radiation pattern. In one potential use, such a paper-thin antenna could be pasted on an automobile window to enable omnidirectional communication.

Huang, John↗
NASA NTRS1992

The crystallization and crystalline properties of LARC-TPI

LARC-TPI, a thermoplastic polyimide, has been studied in order to develop an understanding of its crystalline phase transition. Our experiments suggest that samples synthesized in different laboratories apparently had different degrees of imidization and their thermal behaviors differed accordingly. When the most crystalline of these polyimides was studied in some detail, we found that it melted irreversibly in that once a sample was completely melted it would not recrystallize. A polymer that did not recrystallize displayed a glass transition, which increased in temperature upon subsequent cooling and reheating. Solubility experiments indicated that heating above the crystalline melting temperature led to network formation in the polymer, a conclusion that is consistent with other behavior just mentioned. Differential calorimetric studies revealed that annealing at slow heating rates or under isothermal conditions resulted in dual melting transitions. These studies, supported by X-ray diffraction results, strongly indicate that the annealing process involves a solid-liquid-solid transformation. From an existing phenomenological model for the kinetics of phase transitions, kinetic parameters for these crystallizations have been evaluated. The Avrami exponents n increased with the annealing temperature in the protocol used in this study. Their values were about 2 or lower, thus indicating that crystallization may have followed a mechanism that included heterogeneous nucleation of a low dimensional order in which all the embryonic crystallites formed at the beginning of the process. A positive temperature coefficient for these crystallizations indicated that diffusion may have had a rate controlling influence and affected the values of n.

Theil, Michael H.↗
NASA NTRS2019

Assessing Reliability of NDE Flaw Detection Using Smaller Number of Demonstration Data Points

The paper provides an engineering analysis approach for assessing reliability of NDE flaw detection using smaller number of demonstration data points. It explores dependence of probability of detection (POD), probability of false positive (POF), on contrast-to-noise ratio, and net decision threshold-to-noise ratio in a simulated data; and draws some generically applicable inferences to devise the approach. ASTM nondestructive evaluation standards provide requirements on signal-to-noise ratio and/or contrast-to-noise ratio in order to provide reliable flaw detection and limit false positive calls. POD analysis of inspection test data results in an estimated flaw size, denoted by 𝑎90/95. This flaw size has 90% POD and minimum 95% confidence. POF is also estimated in the analysis. POD demonstration requires specimens with flaws of known size. In many situations, it is very expensive to produce the large number of flaws required for the POD analysis. In some situations, only real flaws can truly represent the flaws for demonstration. Real flaws of correct size and location in part configuration specimen may be difficult to produce, if not impossible. Here, an engineering analysis approach is devised using simulation to assess reliability of NDE technique when a limited number of flaws are available for demonstration. In this simulation, a technique is considered reliable, if it provides flaw detectability size equal to or better than the theoretical 𝑎90𝑡ℎ used in simulation and also provides a POF less than or equal to a chosen value. The paper uses simulated signal response versus flaw size data to devise the approach. Linear correlation is used between the signal response data and flaw size. POD software mh1823 uses generalized linear model (GLM) in POD analysis after transforming the flaw size and signal response, if needed, using logarithm. Therefore, this approach is in agreement with the linear signal correlation used in mh1823. Using the POD analysis of data, generic conditions on contrast-to-noise ratio and net decision threshold-to-noise ratio are derived for reliable flaw detection. In order to assess technique reliability using the engineering approach, signal response-to-flaw size correlation about the flaw size of concern is needed. In addition, measurement of noise is also needed. If the technique meets the above requirements, assumption of linear signal-to-flaw size correlation and conditions on noise, then the technique can be assessed using this analysis as it fits the underlying POD model used here. The approach is conservative and is designed to provide a larger flaw size compared to the POD approach. Such NDE technique assessment approach, although, not as rigorous as POD, can be cost effective if the larger flaw size can be tolerated. Typically, this is a situation for all quality control NDE inspections. Here, an NDE technique needs to be reliable and 𝑎90/95 is not estimated, but the assessed flaw size is assumed to be larger than the unknown a90 due to conservative factors or margins. Applicability of the approach for assessing reliability of flaw detection in x-ray radiography and 2D imaging in general is also explored.

Koshti, Ajay M.↗
DOE OSTI2023

Design and Synthesis of Cubic K 3−2 x Ba x SbSe 4 Solid Electrolytes for K–O 2 Batteries

Developing K-ion conducting solid-state electrolytes (SSEs) plays a critical role in the safe implementation of potassium batteries. In this work, a chalcogenide-based potassium ion SSE is reported, K 3 SbSe 4 , which adopts a trigonal structure at room temperature. Single-crystal structural analysis reveals a trigonal-to-cubic phase transition at the low temperature of 50 °C, which is the lowest among similar compounds and thus provides easy access to the cubic phase. The substitution of barium for potassium in K 3 SbSe 4 leads to the creation of potassium vacancies, expansion of lattice parameters, and a transformation from a trigonal phase to a cubic phase. As a result, the maximum conductivity of K 3−2x Ba x SbSe 4 reaches around 0.1 mS cm −1 at 40 °C for K 2.2 Ba 0.4 SbSe 4 , which is over two orders of magnitude higher than that of undoped K 3 SbSe 4 . This novel SSE is successfully employed in a K–O 2 battery operating at room temperature where a polymer-laminated K 2.2 Ba 0.4 SbSe 4 pellet serves as a separator between the oxygen cathode and the potassium metal anode. Effective protection of the K metal anode against corrosion caused by O 2 is demonstrated.

25 ENERGY STORAGE↗
DOE OSTI2020

The compositional optimization and secondary phases evaluation regarding the creep resistance in Grade 91 steel through the CALPHAD approach

The critical secondary phases along with critical temperatures in regard to the creep resistance of Grade 91 steel alloy were evaluated in order to optimize the composition of the alloy to improve the creep resistance. The critical temperatures which are highlighted in this paper are Ac1 (the threshold temperature in which austinite begins to form), and Ac3 (the threshold temperature at which ferrite is fully transformed into austenite). Furthermore, optimization was presented through various Cr, V, Nb, and N concentrations in Gr.91 in relation to these critical temperatures and the mole fraction of M 23 C 6 , MX, and Z-Phase as critical secondary phases. Here, the results indicate that increasing V and Nb will increase MX stability, whereas decreasing Cr and N lead to a decrease in Z-Phase and M 23 C 6 stability, which may lead to an increased creep resistance of the material. Upon further analyzing the V, Nb, and N concentrations in Gr.91, results indicate that increasing Nb content in the steel can lead to an increased stability of Nb-rich MX2 carbide which can be used to replace Z-Phase in low N steels. Simulation results indicate that elimination of N with a dramatic increase in Nb concentrations result in the stability increase of only M 23 C 6 and MX2 phases at temperature regions between 600 °C and 1370 °C and a complete removal of Z-Phase precipitation. Overall, with the elimination of N, which destabilizes Z-Phase precipitation, and an increase in Nb for NbC carbide stability, a possible solution to increasing both long-term and short-term creep resistance for Gr.91 can be achieved, though further optimization and creep experiments need to be conducted for final conclusions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

TANTE: Time-adaptive operator learning via neural Taylor expansion

Operator learning for time-dependent partial differential equations (PDEs) has seen rapid progress in recent years, enabling efficient approximation of complex spatiotemporal dynamics. However, most existing methods rely on fixed time step sizes during rollout, which limits their ability to adapt to varying temporal complexity and often leads to error accumulation. In this work, we propose the Time-Adaptive Transformer with Neural Taylor Expansion (TANTE), a novel operator-learning framework that produces continuous-time predictions with adaptive step sizes. TANTE predicts future states by performing a Taylor expansion at the current state, where neural networks learn both the higher-order temporal derivatives and the local radius of convergence. This allows the model to dynamically adjust its rollout based on the local behavior of the solution, thereby reducing cumulative error and improving computational efficiency. We demonstrate the effectiveness of TANTE across a wide range of PDE benchmarks, achieving superior accuracy and adaptability compared to fixed-step baselines, delivering accuracy gains of 60-80 % and speed-ups of 30-40 % at inference time.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Revealing the electronic structure of the current-induced metastable state in 1T-TaS 2

Among the key features for next-generation memory devices is the need for high-contrast switching between metallic and insulating states with fast switching speed and long lifetime. However, materials exhibiting such properties are rare, and their electronic structure is often poorly understood. Here, by combining state-of-the-art devices with angle-resolved photoemission spectroscopy, we study the emergence of a metastable metallic state from the insulating ground state in the charge-density wave (CDW) material 1T-TaS 2 after applying short current pulses. Analysis of the electronic structure suggests a picture in which 1T-TaS 2 transforms from a band insulator in the commensurate CDW ground state to a correlated metal in the metastable state. Moreover, the optically induced metastable state reveals a strong similarity to the current-induced one. This work provides an extensive characterization of metastable order in 1T-TaS 2 and proves how studying electronic properties under in-operando conditions is a critical step for next-generation devices.

Huber, Maximilian [Lawrence Berkeley National Labo↗
DOE OSTI2023

Critical behavior in a chiral molecular model

Understanding the condensed-phase behavior of chiral molecules is important in biology as well as in a range of technological applications, such as the manufacture of pharmaceuticals. Here, we use molecular dynamics simulations to study a chiral four-site molecular model that exhibits a second-order symmetry-breaking phase transition from a supercritical racemic liquid into subcritical D-rich and L-rich liquids. We determine the infinite-size critical temperature using the fourth-order Binder cumulant, and we show that the finite-size scaling behavior of the order parameter is compatible with the 3D Ising universality class. We also study the spontaneous D-rich to L-rich transition at a slightly subcritical temperature of T = 0.985Tc, and our findings indicate that the free energy barrier for this transformation increases with system size as N2/3, where N is the number of molecules, consistent with a surface-dominated phenomenon. The critical behavior observed herein suggests a mechanism for chirality selection in which a liquid of chiral molecules spontaneously forms a phase enriched in one of the two enantiomers as the temperature is lowered below the critical point. Furthermore, the increasing free energy barrier with system size indicates that fluctuations between the L-rich and D-rich phases are suppressed as the size of the system increases, trapping it in one of the two enantiomerically enriched phases. Such a process could provide the basis for an alternative explanation for the origin of biological homochirality. We also conjecture the possibility of observing nucleation at subcritical temperatures under the action of a suitable chiral external field.

Chemistry↗
DOE OSTI2026

Mechanism of the wurtzite to rocksalt phase transformation in cadmium sulfide single crystals shock compressed along the 𝑐-axis to elastic impact stresses of ∼ 5 GPa

Cadmium sulfide (CdS), which exhibits a wurzite (WZ) to rocksalt (RS) phase transformation at elevated stresses, is an ideal system to address the role of deformation on phase transformation mechanisms and kinetics. CdS has been shown to have very different elastic-inelastic behavior for shock propagation along the WZ 𝑐- and 𝑎-axes, and also exhibits significant differences in the time scale for the phase transformation when shocked along these different axes. As an important first step in examining the role of deformation in shock-induced phase transformations, here we present in situ, time-resolved x-ray diffraction (XRD) measurements in single-event, shock wave experiments on CdS single crystals shocked along the WZ 𝑐-axis to elastic impact stresses near or above ∼ 5 GPa, where a marked increase in the kinetics of this transformation has been reported. The XRD measurements are compared with forward diffraction simulations to evaluate different proposed phase transformation mechanisms and are shown to be consistent with a shearing mechanism that results in the RS [001] direction being aligned with the original WZ 𝑐-axis and the RS [110] direction being aligned with the original WZ 𝑎-axis. In order to reproduce all observed RS diffraction spots the forward diffraction simulations required three different RS crystalline domains, each with a [110] direction aligned with one of the three original WZ 𝑎-axes, and a significant mosaicity, particularly about the RS [001] direction (the direction of shock propagation). In conclusion, this large mosaicity is likely due to variations in the possible shearing mechanisms that connect the WZ and RS structures, which can create crystallites with up to ∼ ±10° of relative rotations about the RS [001] direction, as well as further rotation of these crystallites as they grow, merge, and coalesce.

Crystal structure↗