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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Probabilistic and Possibilistic Analyses of the Strength of a Bonded Joint

The effects of uncertainties on the predicted strength of a single lap shear joint are examined. Probabilistic and possibilistic methods are used to account for uncertainties. A total of ten variables are assumed to be random, with normal distributions. Both Monte Carlo Simulation and the First Order Reliability Method are used to determine the probability of failure. Triangular membership functions with upper and lower bounds located at plus or minus three standard deviations are used to model uncertainty in the possibilistic analysis. The alpha cut (or vertex) method is used to evaluate the possibility of failure. Linear and geometrically nonlinear finite element analyses are used calculate the response of the joint; fracture in the adhesive and material strength failure in the strap are used to evaluate its strength. Although probabilistic and possibilistic analyses provide significantly more information than do conventional deterministic analyses, they are computationally expensive. A novel scaling approach is developed and used to substantially reduce the computational cost of the probabilistic and possibilistic analyses. The possibilistic approach for treating uncertainties appears to be viable during the conceptual and preliminary design stages when limited data are available and high accuracies are not needed. However, this viability is mixed with several cautions that are discussed herein.

Stroud, W. Jefferson↗
NASA NTRS2014

Integrated Medical Model Verification, Validation, and Credibility

The Integrated Medical Model (IMM) was designed to forecast relative changes for a specified set of crew health and mission success risk metrics by using a probabilistic (stochastic process) model based on historical data, cohort data, and subject matter expert opinion. A probabilistic approach is taken since exact (deterministic) results would not appropriately reflect the uncertainty in the IMM inputs. Once the IMM was conceptualized, a plan was needed to rigorously assess input information, framework and code, and output results of the IMM, and ensure that end user requests and requirements were considered during all stages of model development and implementation. METHODS: In 2008, the IMM team developed a comprehensive verification and validation (VV) plan, which specified internal and external review criteria encompassing 1) verification of data and IMM structure to ensure proper implementation of the IMM, 2) several validation techniques to confirm that the simulation capability of the IMM appropriately represents occurrences and consequences of medical conditions during space missions, and 3) credibility processes to develop user confidence in the information derived from the IMM. When the NASA-STD-7009 (7009) was published, the IMM team updated their verification, validation, and credibility (VVC) project plan to meet 7009 requirements and include 7009 tools in reporting VVC status of the IMM. RESULTS: IMM VVC updates are compiled recurrently and include 7009 Compliance and Credibility matrices, IMM VV Plan status, and a synopsis of any changes or updates to the IMM during the reporting period. Reporting tools have evolved over the lifetime of the IMM project to better communicate VVC status. This has included refining original 7009 methodology with augmentation from the NASA-STD-7009 Guidance Document. End user requests and requirements are being satisfied as evidenced by ISS Program acceptance of IMM risk forecasts, transition to an operational model and simulation tool, and completion of service requests from a broad end user consortium including Operations, Science and Technology Planning, and Exploration Planning. CONCLUSIONS: The VVC approach established by the IMM project of combining the IMM VV Plan with 7009 requirements is comprehensive and includes the involvement of end users at every stage in IMM evolution. Methods and techniques used to quantify the VVC status of the IMM have not only received approval from the local NASA community but have also garnered recognition by other federal agencies seeking to develop similar guidelines in the medical modeling community.

Validation↗
DOE OSTI2021

Application of Dislocation Theory to Minimize Defects in Artificial Solids Built with Nanocrystal Building Blocks

Conspectus. Oriented atomic attachment of colloidal inorganic nanocrystals represents a powerful synthetic method for preparing complex inorganic superstructures. Examples include fusion of nanocrystals into dimer and superlattice structures. If the attachment were perfect throughout, then the resulting materials would have single crystal-like alignment of the individual nanocrystals' atomic lattices. While individual colloidal nanocrystals typically are free of many defects, there are a multitude of pathways that can generate defects upon nanocrystal attachment. These attachment generated defects are typically undesirable, and thus developing strategies to favor defect-free attachment or heal defective interfaces are essential. There may also be some cases where attachment-derived defects are desirable. In this Account, we summarize our current understanding of how these defects arise, in order to offer guidance to those who are designing nanocrystal derived solids. The small size of inorganic nanocrystals means short diffusion lengths to the surface, which favor the formation of nanocrystal building blocks with pristine atomic structures. Upon attachment, however, there are numerous pathways that can lead to atomic scale defects, and bulk crystal dislocation theory provides an invaluable guide to understanding these phenomena. As an example, an atomic step edge can be incorporated into the interface leading to an extra half-plane of atoms, known as an edge dislocation. These dislocations can be well described by the Burgers vector description of dislocations, which geometrically identifies planes in which a dislocation can move. Our in situ measurements have verified that bulk dislocation theory predictions for 1D defects hold true at few-nanometer length scales in PbTe and CdSe nanocrystal interfaces. Ultimately, the applicability of dislocation theory to nanocrystal attachment enables the predictive design of attachment to prevent or facilitate healing of defects upon nanocrystal attachment. We applied similar logic to understand formation of planar (2D) defects such as stacking faults upon nanocrystal attachment. Again concepts from bulk crystal defect crystallography can identify attachment pathways that can prevent or deterministically form planar defects upon nanocrystal attachment. The concepts we discuss work well for identifying favorable attachment geometries for nanocrystal pairs ; however it is currently unclear how to translate these ideas to near-simultaneous multiparticle attachment. Geometric frustration, which prevents nanocrystal rotation, and yet-to-be considered defect generation pathways unique to multiparticle attachment complicate defect-free superlattice attachment. New imaging methods now allow for the direct observation of local attachment trajectories and may enable improved understanding of such multiparticle phenomena. With further refinement, a unified framework for understanding and ultimately eliminating structural defects in fused nanocrystal superstructures may well be achievable in coming years.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS2002

Risk-Based Probabilistic Approach to Aeropropulsion System Assessment

In an era of shrinking development budgets and resources, where there is also an emphasis on reducing the product development cycle, the role of system assessment, performed in the early stages of an engine development program, becomes very critical to the successful development of new aeropropulsion systems. A reliable system assessment not only helps to identify the best propulsion system concept among several candidates, it can also identify which technologies are worth pursuing. This is particularly important for advanced aeropropulsion technology development programs, which require an enormous amount of resources. In the current practice of deterministic, or point-design, approaches, the uncertainties of design variables are either unaccounted for or accounted for by safety factors. This could often result in an assessment with unknown and unquantifiable reliability. Consequently, it would fail to provide additional insight into the risks associated with the new technologies, which are often needed by decision makers to determine the feasibility and return-on-investment of a new aircraft engine. In this work, an alternative approach based on the probabilistic method was described for a comprehensive assessment of an aeropropulsion system. The statistical approach quantifies the design uncertainties inherent in a new aeropropulsion system and their influences on engine performance. Because of this, it enhances the reliability of a system assessment. A technical assessment of a wave-rotor-enhanced gas turbine engine was performed to demonstrate the methodology. The assessment used probability distributions to account for the uncertainties that occur in component efficiencies and flows and in mechanical design variables. The approach taken in this effort was to integrate the thermodynamic cycle analysis embedded in the computer code NEPP (NASA Engine Performance Program) and the engine weight analysis embedded in the computer code WATE (Weight Analysis of Turbine Engines) with the fast probability integration technique (FPI). FPI was developed by Southwest Research Institute under contract with the NASA Glenn Research Center. The results were plotted in the form of cumulative distribution functions and sensitivity analyses and were compared with results from the traditional deterministic approach. The comparison showed that the probabilistic approach provides a more realistic and systematic way to assess an aeropropulsion system. The current work addressed the application of the probabilistic approach to assess specific fuel consumption, engine thrust, and weight. Similarly, the approach can be used to assess other aspects of aeropropulsion system performance, such as cost, acoustic noise, and emissions. Additional information is included in the original extended abstract.

Tong, Michael T.↗
DOE OSTI2021

A probabilistic creep model incorporating test condition, initial damage, and material property uncertainty

Uncertainty is prevalent in the creep resistance of alloys, where at elevated temperature and low pressure, rupture can range across logarithmic decades. In this study, a probabilistic continuum-damage-mechanics (CDM)-based model is derived to capture the uncertainty of creep resistance. To meet this objective, creep data for alloy 304 Stainless Steel is gathered. A constitutive model, “Sinh”, is calibrated deterministically to determine the statistical variability of the material properties. Three sources of uncertainty are injected into the model: test condition (stress and temperature), initial damage, and material properties. Probabilistic simulations are carried out by (a) calibrating probability distribution functions (pdfs) for each source of uncertainty (b) randomly sampling the pdfs using Monte Carlo methods and (c) executing simulations to replicate the uncertain creep behavior. A sensitivity analysis is performed to evaluate the relative effect of each source of uncertainty. In full probabilistic simulations, the cumulative uncertainty of creep behavior is evaluated. The probabilistic model accurately predicts the creep deformation and rupture of the available experiments. The probabilistic model is validated for interpolation but lacks extrapolation ability. Several future works are proposed to further improve the model.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Paracousti-UQ: A Stochastic 3-D Acoustic Wave Propagation Algorithm.

Acoustic full waveform algorithms, such as Paracousti, provide deterministic solutions in complex, 3-D variable environments. In reality, environmental and source characteristics are often only known in a statistical sense. Thus, to fully characterize the expected sound levels within an environment, this uncertainty in environmental and source factors should be incorporated into the acoustic simulations. Performing Monte Carlo (MC) simulations is one method of assessing this uncertainty, but it can quickly become computationally intractable for realistic problems. An alternative method, using the technique of stochastic partial differential equations (SPDE), allows computation of the statistical properties of output signals at a fraction of the computational cost of MC. Paracousti-UQ solves the SPDE system of 3-D acoustic wave propagation equations and provides estimates of the uncertainty of the output simulated wave field (e.g., amplitudes, waveforms) based on estimated probability distributions of the input medium and source parameters. This report describes the derivation of the stochastic partial differential equations, their implementation, and comparison of Paracousti-UQ results with MC simulations using simple models.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1982

Computer program for prediction of capture maneuver probability for an on-off reaction controlled upper stage

A FORTRAN coded computer program which computes the capture transient of a launch vehicle upper stage at the ignition and/or separation event is presented. It is for a single degree-of-freedom on-off reaction jet attitude control system. The Monte Carlo method is used to determine the statistical value of key parameters at the outcome of the event. Aerodynamic and booster induced disturbances, vehicle and control system characteristics, and initial conditions are treated as random variables. By appropriate selection of input data pitch, yaw and roll axes can be analyzed. Transient response of a single deterministic case can be computed. The program is currently set up on a CDC CYBER 175 computer system but is compatible with ANSI FORTRAN computer language. This routine has been used over the past fifteen (15) years for the SCOUT Launch Vehicle and has been run on RECOMP III, IBM 7090, IBM 360/370, CDC6600 and CDC CYBER 175 computers with little modification.

Knauber, R. N.↗
NASA NTRS2008

The Solid Rocket Motor Slag Population: Results of a Radar-Based Regressive Statistical Evaluation

Solid rocket motor (SRM) slag has been identified as a potential source of man-made orbital debris. The possibility that SRMs (in addition to generating dust particles in the sub-millimeter range) may generate particles up to centimeters in size has caused concern regarding their contribution to the debris environment. Returned surfaces from space do not have sufficient area or exposure time to provide a clear picture of the SRM millimeter and centimeter debris population. Currently, radar observation is probably the only way to collect data showing the debris contribution from SRMs. Such observation is used to sample the debris environment, but it is difficult to obtain accurate orbital elements for the detected debris objects. NASA has developed several models to describe the different orbital debris populations, based on assumed debris production mechanisms to create clouds of debris objects that can be propagated in time. The NASA model, LEGEND (LEO-to-GEO Environment Debris), functions as a time-tested debris model for most debris sources. However, the current LEGEND model does not include contributions from the SRM population. An SRM model has recently been developed by NASA, based on purely theoretical details of SRM production and known SRM launches, but verification with hard data is needed. Because the detections of individual SRM objects cannot be deterministically separated from the total debris observed by radar, the validation of the SRM model can only be done by combining it with the LEGEND breakup model and comparing it with data. By applying observational constraints, the degree of SRM slag contribution to the environment may be estimated. This serves as an observationally sound method from which to calibrate a purely theoretical model into something more realistic. For this study, we use the populations observed by the Haystack radar from 1996 to present. For the SRM debris, we use a historical database of SRM launches, propellant masses, and estimated locations and times of tailoff to produce and propagate the SRM debris clouds. Comparisons with radar data from the ensuing years were made, and the SRM model was altered with respect to size and mass production of slag particles to reflect the populations estimated from the data. The result is a model SRM population that fits within the bounds of the observed environment and estimates of the production and contribution of SRM debris to the environment.

Horstman, Matthew F.↗
DOE OSTI2023

Cost-optimized Automated Variance Reduction for Highly Angle-dependent Radiation Transport Analyses [Dissertation]

Monte Carlo variance-reduction techniques that directly bias particle direction have historically received limited attention despite being useful for many radiation transport applications such as those in which radiation travels through large regions with a low probability of colliding. One such technique is known as DXTRAN (short for deterministic transport) in the MCNP Monte Carlo radiation transport code. Until now, effectively applying DXTRAN in calculations is largely based on empirical observations of computational performance. Optimal DXTRAN parameters are identified through manual iteration. This work develops new mathematical descriptions of the DXTRAN variance-reduction process and demonstrates a new automated variance-reduction method that applies these mathematical formulations to determine the optimal application of DXTRAN in a given problem.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Reconstructing high-dimensional Hilbert-valued functions via compressed sensing

We present and analyze a novel sparse polynomial technique for approximating high-dimensional Hilbert-valued functions, with application to parameterized partial differential equations (PDEs) with deterministic and stochastic inputs. Our theoretical framework treats the function approximation problem as a joint sparse recovery problem, where the set of jointly sparse vectors is possibly infinite. To achieve the simultaneous reconstruction of Hilbert-valued functions in both parametric domain and Hilbert space, we propose a novel mixed-norm based `1 regularization method that exploits both energy and sparsity. Our approach requires extensions of concepts such as the restricted isometry and null space properties, allowing us to prove recovery guarantees for sparse Hilbert-valued function reconstruction. We complement the enclosed theory with an algorithm for Hilbert-valued recovery, based on standard forward-backward algorithm, meanwhile establishing its strong convergence in the considered infinite-dimensional setting. Finally, we demonstrate the minimal sample complexity requirements of our approach, relative to other popular methods, with numerical experiments approximating the solutions of high-dimensional parameterized elliptic PDEs.

Dexter, Nick↗
NASA NTRS1975

Theory and applications survey of decentralized control methods

A nonmathematical overview is presented of trends in the general area of decentralized control strategies which are suitable for hierarchical systems. Advances in decentralized system theory are closely related to advances in the so-called stochastic control problem with nonclassical information pattern. The basic assumptions and mathematical tools pertaining to the classical stochastic control problem are outlined. Particular attention is devoted to pitfalls in the mathematical problem formulation for decentralized control. Major conclusions are that any purely deterministic approach to multilevel hierarchical dynamic systems is unlikely to lead to realistic theories or designs, that the flow of measurements and decisions in a decentralized system should not be instantaneous and error-free, and that delays in information exchange in a decentralized system lead to reasonable approaches to decentralized control. A mathematically precise notion of aggregating information is not yet available.

Athans, M.↗
DOE OSTI2019

CNOT-based quantum swapping of polarization and modal encoded qubits in photonic Ti:LiNbO{sub 3} channel waveguides

A photonic circuit aimed at implementing a CNOT-based quantum swapping of the modal and polarization qubits, is designed and simulated, using Ti:LiNbO{sub 3} indiffused channel waveguides. A few on-chip optical elements such as the polarization-sensitive odd-mode analyzers and combiners, along with the electrically controllable directional couplers and polarization converters, are incorporated within the circuit and together serve to realize the operation of a deterministic single-photon quantum swap gate. Entanglement generation is realized on-chip by means of two concurrent spontaneous parametric down-conversion processes in the twice periodically poled Ti:LiNbO{sub 3} waveguide, placed at the input section of the circuit. The constituent elements of the circuit are characterized separately using numerical beam propagation method in RSoft program package. Two poling periods of Λ{sub 1}=11.762 μm and Λ{sub 2}=23.667 μm are calculated for the dual periodically perturbed structure in the circuit. The directional couplers operate at V{sub DC}=31.6 V. Maximum polarization conversion efficiency is achieved by applying a constant switching voltage of V{sub EO}=4.52 V.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Preparing angular momentum eigenstates using engineered quantum walks

Coupled angular-momentum eigenstates are widely used in atomic and nuclear physics calculations and are building blocks for spin networks and the Schur transform. To combine two angular momenta J 1 and J 2 , forming eigenstates of their total angular momentum J=J 1 +J 2 , we develop a quantum-walk scheme that does not require inputting O(j 3 ) nonzero Clebsch–Gordan (CG) coefficients classically. In fact, our scheme may be regarded as a unitary method for computing CG coefficients on quantum computers with a typical complexity of O⁡(j) and a worst-case complexity of O⁡(j 3 ). Equivalently, our scheme provides decompositions of the dense CG unitary into sparser unitary operations. Our scheme prepares angular-momentum eigenstates using a sequence of Hamiltonians to move an initial state deterministically to desired final states, which are usually highly entangled states in the computational basis. In contrast with usual quantum walks, whose Hamiltonians are prescribed, we engineer the Hamiltonians in su⁡(2)×su⁡(2), which are inspired by, but different from, Hamiltonians that govern magnetic resonances and dipole interactions. To achieve a deterministic preparation of both ket and bra states, we use projection and destructive interference to double pinch the quantum walks, such that each step is a unit-probability population transfer within a two-level system. We test our state preparation scheme on classical computers, reproducing tables of CG coefficients. Finally, we also implement small test problems on current quantum hardware.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Cross Section Generation Capability in Griffin

The Griffin code is a Multiphysics Object-Oriented Simulation Environment (MOOSE) based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. The code includes a variety of steady-state solvers for fixed-source, k-eigenvalue, adjoint, and subcritical multiplication, as well as transient solvers for point-kinetics, improved quasi-static, and spatial dynamics. The code reads multigroup cross sections in the ISOXML format generated from external deterministic or Monte Carlo cross section generation codes. The implementation of the cross section generation capability in Griffin was initiated last year by plugging in the cross section application programming interface (CSAPI) and reviewing the methodologies for treating particulate fuels. The focus this year was on improving the CSAPI integration and implementing advanced self-shielding methods for applications to advanced reactor problems with TRISO fuels. First, the process for cross section library generation was updated to accurately and rigorously produce isotopic cross section data. Second, the equivalent Dancoff factor cell method performing slowing down calculations on the fly for the resonance treatment was implemented in CSAPI to improve the accuracy of effective multigroup cross sections in the resonance energy range. Third, the iterative local spatial self-shielding method was implemented under the calculation framework of the equivalent Dancoff factor cell method to accurately deal with the double heterogeneity effect of particulate fuel. The updated CSAPI with the advanced self-shielding methods, together with the cross section libraries generated based on the improved process, were tested for pin-cell, unit-cell, and fuel assembly problems with various resonance self-shielding conditions based on very high temperature reactor, high temperature test reactor, and Empire benchmark cores, indicating that the updated CSAPI in Griffin is able to produce multigroup cross sections accurately and efficiently. We also showed that the methodology worked well for pebble bed fuel from HTR-10, but the capability still needs to be fully integrated into CSAPI. In the future, further benchmark tests will be performed for various thermal reactor core problems, including particulate fuel-based pebble bed reactors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Modeling the Ex-core Detector Response into a Production Option in MPACT

In the past few years, the Consortium for Advanced Simulation of Light Water Reactors (CASL) has overseen a successful activity to extend the radiation transport capability from the reactor in-core geometry to the ex-core geometry by coupling the deterministic neutronics code MPACT, with the Monte Carlo code Shift. However, transient problems such as RIAs require an efficient prediction of the ex-core detector response to determine the timeframe for a reactor trip. Therefore, in addition to the high-fidelity MPACT-Shift coupled calculation, separate efforts have been made to explore simplified methods for ex-core detector response with MPACT standalone calculation. In a previous milestone L3_RTM.MCH.P17.06, several simplified methods for ex-core detector response were developed in MPACT. In particular, the double kernel method is based on the default MPACT core geometry, so extensive modeling or transport calculation with full reflector and ex-core details are not needed in this method. Since the 1-D diffusion and neutron streaming kernels are used for extended ex-core calculations, the extra computational efforts are very small. The work implemented in the current milestone provides a fully integrated option for MPACT to approximately calculate the ex-core detector response using the double kernel method. To overcome the difficulty of obtaining the consistent diffusion coefficients (these were obtained through separate CMFD calculation and edits), the 1-D diffusion solver is replaced by a 1-D Sn transport solver to compute the neutron flux at the vessel outer surface. The new VERA inputs for ex-core detector are processed in MPACT. The detector signals are linked to the SCRAM logic as an option to trip the core during transient calculation. Two sets of 3-D quarter core problems are run with MPACT standalone and VeraShift to verify the radial and axial effects on detector response by varying the moderator density and control rod position. For the cases with moderator density changes, the detector responses from MPACT are within 2 sigma error of VeraShift. For the cases at different control rod positions, the axial offsets computed from MPACT are within 2% error of VeraShift results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Cross Section Generation Capability in Griffin

The Griffin code is a Multiphysics Object-Oriented Simulation Environment (MOOSE) based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. The code includes a variety of steady-state solvers for fixed-source, k-eigenvalue, adjoint, and subcritical multiplication, as well as transient solvers for point-kinetics, improved quasi-static, and spatial dynamics. The code reads multigroup cross sections in the ISOXML format generated from external deterministic or Monte Carlo cross section generation codes. The implementation of the cross section generation capability in Griffin was initiated last year by plugging in the cross section application programming interface (CSAPI) and reviewing the methodologies for treating particulate fuels. The focus this year was on improving the CSAPI integration and implementing advanced self-shielding methods for applications to advanced reactor problems with TRISO fuels. First, the process for cross section library generation was updated to accurately and rigorously produce isotopic cross section data. Second, the on-the-fly slowing down method for the resonance treatment was implemented in CSAPI to improve the accuracy of effective multigroup cross sections in the resonance energy range. Among various on-the-fly slowing down methods, the equivalent Dancoff factor cell method was employed. Third, the iterative local spatial self-shielding method was implemented under the calculation framework of the equivalent Dancoff factor cell method to accurately deal with the double heterogeneity effect of particulate fuel. The updated CSAPI with the advanced self-shielding methods, together with the cross section libraries generated based on the improved process, were tested for the very high temperature reactor (VHTR), high temperature test reactor (HTTR), and Empire benchmark problems with various resonance self-shielding conditions, indicating that the updated CSAPI in Griffin is able to produce multigroup cross sections accurately and efficiently. We also show that the methodology works well for pebble bed fuel from HTR-10, but the capability still needs to be fully integrated into CSAPI. In the future, further benchmark tests will be performed for various thermal reactor core problems, including particulate fuel-based pebble bed reactors.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Applying Bayesian inference and deterministic anisotropy to retrieve the molecular structure ∣Ψ(R)∣2 distribution from gas-phase diffraction experiments

Abstract Currently, our general approach to retrieving molecular structures from ultrafast gas-phase diffraction heavily relies on complex ab initio electronic or vibrational excited state simulations to make conclusive interpretations. Without such simulations, inverting this measurement for the structural probability distribution is typically intractable. This creates a so-called inverse problem. Here we address this inverse problem by developing a broadly applicable method that approximates the molecular frame structure ∣Ψ( R , t )∣ 2 distribution independent of these complex simulations. We retrieve the vibronic ground state ∣Ψ( R )∣ 2 for both simulated stretched NO 2 and measured N 2 O. From measured N 2 O, we observe 40 mÅ coordinate-space resolution from 3.75 Å −1 reciprocal space range and poor signal-to-noise, a 50X improvement over traditional Fourier transform methods. In simulated NO 2 diffraction experiments, typical to high signal-to-noise levels predict 100–1000X resolution improvements, down to 0.1 mÅ. By directly measuring the width of ∣Ψ( R )∣ 2 , we open ultrafast gas-phase diffraction capabilities to measurements beyond current analysis approaches. This method has the potential to effectively turn gas-phase ultrafast diffraction into a discovery-oriented technique to probe systems that are prohibitively difficult to simulate.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Tailored topotactic chemistry unlocks heterostructures of magnetic intercalation compounds

The construction of thin film heterostructures has been a widely successful archetype for fabricating materials with emergent physical properties. This strategy is of particular importance for the design of multilayer magnetic architectures in which direct interfacial spin-spin interactions between magnetic phases in dissimilar layers lead to emergent and controllable magnetic behavior. However, crystallographic incommensurability and atomic-scale interfacial disorder can severely limit the types of materials amenable to this strategy, as well as the performance of these systems. Here, we demonstrate a method for synthesizing heterostructures comprising magnetic intercalation compounds of transition metal dichalcogenides (TMDs), through directed topotactic reaction of the TMD with a metal oxide. The mechanism of the intercalation reaction enables thermally initiated intercalation of the TMD from lithographically patterned oxide films, giving access to a family of multi-component magnetic architectures through the combination of deterministic van der Waals assembly and directed intercalation chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗