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At least 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Structural Design and Modeling of MARVEL Primary Coolant System Using the ASME Section III, Division 5, Code

This paper presents the structural design and supporting analysis for the Microreactor Applications Research Validation and Evaluation (MARVEL) primary coolant system (PCS) using the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code Section III, Division 5, rules. MARVEL is a liquid metal–cooled microreactor intended to provide experimental capabilities for the rapid testing and development of microreactor technologies. The PCS utilizes high-temperature sodium-potassium liquid metal as the primary coolant and operates at a design temperature of 570°C, necessitating the consideration of creep-related failure mechanisms. The base metal for the PCS is 316H stainless steel, and the weldments are made with a 16-8-2 filler. The design approach incorporates the current base code rules along with ASME code cases N-924, N-861, and N-862 to address primary load, ratcheting, and creep-fatigue evaluations, respectively. The reactor’s operation involves complex thermal and mechanical interactions due to natural convective flow and differential thermal expansion between components. In conclusion, this paper discusses the structural engineering challenges encountered, such as managing thermal stresses in the distribution plenum and guard vessel, and outlines the strategies implemented to meet the code requirements, including design modifications and operational constraints.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2021

Laser scattering by submicron droplets formed during the electrical explosion of thin metal wires

Abstract This paper presents the results of studying dispersed media formation during the electrical explosion of thin metal wires in vacuum by using low-current generators (~1–10 kA). Particular attention is paid to the analysis of the composition and structure of the corresponding explosion products as well as to the problem of their visualization using simultaneous laser interferometry and shadow imaging at two wavelengths (1.064 µ m and 0.532 µ m). Our findings indicate the important role in the visualization of the explosion products that belongs to multiple scattering by submicron droplets of dense condensed matter, which are mixed with metal vapor. The hypothesis on the existence of submicron droplets in the products of exploding metal wires correlates with the results obtained by soft x-ray radiography combined with a laser probing technique. Taking into account the multiple scattering by submicron droplets, it is possible to significantly clarify the parameters of the explosion products visualized via laser probing techniques as well as to gain a deeper insight into the physics behind the electrical wire explosion.

Physics↗
DOE OSTI2021

Task 12 Sustainability - Methodological Guidelines on Net Energy Analysis of Photovoltaic Electricity (2nd Edition)

Net Energy Analysis (NEA) is a structured, comprehensive method of quantifying the extent to which a given energy source is able to provide a net energy gain (i.e., an energy surplus) to the end user, after accounting for all the energy losses occurring along the chain of processes that are required to exploit it (i.e., for its extraction, processing and transformation into a usable energy carrier, and delivery to the end user), as well as for all the additional energy 'investments' that are required in order to carry out the same chain of processes. However, this general framework leaves the individual practitioner with a range of choices that can affect the results and thus, the conclusions of a NEA study. The current IEA PVPS guidelines were developed to provide guidance on assuring consistency, balance, and quality to enhance the credibility and reliability of the results from photovoltaic (PV) NEAs. The guidelines represent a consensus among the authors - PV NEA experts in North America and Europe - for assumptions made on PV performance, process inputs and outputs, methods of analysis, and reporting of the results. Guidance is given on photovoltaic-specific parameters used as inputs in NEA and on choices and assumptions in inventory data analysis and on implementation of modelling approaches. A consistent approach towards system modelling, the functional unit, the system boundaries and allocation aspects enhance the credibility of PV electricity NEA studies and enables balanced NEA-based comparisons. Specifically, "apples-to-oranges" comparisons of different energy carriers (e.g., fuels vs. electricity) are not methodologically sound and are to be avoided in all cases; also, any comparison across renewable and non-renewable electricity generation technologies must clearly point out the intrinsically short-term nature of the NEA viewpoint, which does not capture the long-term sustainability implications of renewable vs. non-renewable primary energy harvesting and use: non-renewable primary energy resources are depleted and finally exhausted (irrespective of the size of the EROI), while renewable primary energy resources are not. This document provides an in-depth discussion of a common metric of NEA, namely the energy return on investment (EROI), and how this is to be interpreted vis-a-vis the deceptively similar-sounding metrics in the field of Life Cycle Assessment (LCA): cumulative energy demand (CED) and non-renewable cumulative energy demand (nr-CED) per unit output. Specifically, a number of key differences are highlighted between these metrics as applied to electricity production systems, which are listed in Table S-1.

14 SOLAR ENERGY↗
DOE OSTI2024

Average Incremental Cost Pricing for the AC Unit Commitment Problem [Rev. 1]

Unit Commitment (UC) problems that consider the Alternating Current (AC) model of the transmission network have long been considered intractable to solve at scale by the power system community. Recently, the Grid-Optimization (GO) Competition held by the Advanced Research Project Agency-Energy (ARPA-E) has facilitated the development of the first algorithms to solve large-scale ACUC problems. This new capability opens a path towards the explicit consideration of the AC transmission network model in UC problems used to clear day-ahead electricity markets. This calls for the analysis of electricity market structures that accommodate both the continuous non-linearity of the AC transmission network and the discrete non-linearity of the UC problem simultaneously. This paper serves as an initial effort to do so by proposing an Average Incremental Cost (AIC) pricing structure that is designed around the ACUC problem. In particular, an AIC one-pass pricing problem is proposed that represents a continuously constrained variant of the ACUC problem and allows for the computation of Locational Incremental Prices (LIPs) for both real and reactive power as the local optimal Lagrange multipliers of the power balance constraints. To avoid degeneracy, the pricing problem includes a small parameter ϵ > 0. Under certain assumptions market participants are shown to realize profit that converges to a non-negative value as ϵ approaches zero, practically ensuring profitability for small values of ϵ. We additionally provide many simple and important examples that provide intuition and insights into the proposed prices. Examples illustrate the basic concept of AIC pricing, the derived profitability results, the existence of multiple LIPs, the importance of including reactive power in the dispatch and pricing problems, the need for reactive power prices, and the improved incentives exhibited by LIPs as compared to traditional Locational Marginal Prices (LMPs). We additionally indicate many directions for future work including analysis of larger test cases.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

The persistence of large scale structures. Part I. Primordial non-Gaussianity

Abstract We develop an analysis pipeline for characterizing the topology of large scale structure and extracting cosmological constraints based on persistent homology . Persistent homology is a technique from topological data analysis that quantifies the multiscale topology of a data set, in our context unifying the contributions of clusters, filament loops, and cosmic voids to cosmological constraints. We describe how this method captures the imprint of primordial local non-Gaussianity on the late-time distribution of dark matter halos, using a set of N-body simulations as a proxy for real data analysis. For our best single statistic, running the pipeline on several cubic volumes of size 40 (Gpc/h) 3 , we detect f NL loc =10 at 97.5% confidence on ~ 85% of the volumes. Additionally wetest our ability to resolve degeneracies betweenthe topological signature of f NL loc and variation of σ 8 and argue that correctly identifying nonzero f NL loc in this case is possible via an optimal template method. Our method relies on information living at $\mathcal{O}$(10) Mpc/h, a complementary scale with respect to commonly used methods such as the scale-dependent bias in the halo/galaxy power spectrum. Therefore, while still requiring a large volume, our method does not require sampling long-wavelength modes to constrain primordial non-Gaussianity. Moreover, our statistics are interpretable: we are able to reproduce previous results in certain limits and we make new predictions for unexplored observables, such as filament loops formed by dark matter halos in a simulation box.

Astronomy & Astrophysics↗
DOE OSTI2024

Investigations on the Origin of Topotactic Phase Transition of LaCoO 3 Thin Films with In Situ XRD and Ambient Pressure Hard X-ray Photoelectron Spectroscopy

With the applications of in situ X-ray diffraction (XRD), electrical I–V measurement, and ambient pressure hard X-ray photoelectron spectroscopy (AP-HAXPES), the characteristics of the topotactic phase transition of LaCoO 3 (LCO) thin films are examined. XRD measurements show clear evidence of structural phase transition (SPT) of the LCO thin films from the perovskite (PV) LaCoO 3 to the brownmillerite (BM) La 2 Co 2 O 5 phases through the intermediate La 3 Co 3 O 8 phase at a temperature of 350 °C under high-vacuum conditions, ~10 –5 mbar. The reverse SPT from BM to PV phases is also found under ambient pressure (>100 mbar) of air near 100 °C. Both observed SPTs in XRD are also identified in the electrical I–V measurements, i.e., the metallic PV phase to the insulating BM phase and vice versa. During the onset of SPTs, the bulk chemical and electronic states of LCO thin films are monitored with AP-HAXPES. The oxidation states in Co 2p spectra indicate that the oxygen vacancies are closely related to the SPT of LCO thin films. Also, the presence of enlarged band gap is observed as the SPT from PV to BM phases takes place, revealing the modified electronic properties of LCO due to the creation of oxygen vacancies. In conclusion, the analysis of valence band structures is further compared to the I–V measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Molecular mechanisms underlying the extreme mechanical anisotropy of the flaviviral exoribonuclease-resistant RNAs (xrRNAs)

Mechanical anisotropy is an essential property for many biomolecules to assume their structures, functions and applications, however, the mechanisms for their direction-dependent mechanical responses remain elusive. Herein, by using a single-molecule nanopore sensing technique, we explore the mechanisms of directional mechanical stability of the xrRNA1 RNA from ZIKA virus (ZIKV), which forms a complex ring-like architecture. We reveal extreme mechanical anisotropy in ZIKV xrRNA1 which highly depends on Mg 2+ and the key tertiary interactions. The absence of Mg 2+ and disruption of the key tertiary interactions strongly affect the structural integrity and attenuate mechanical anisotropy. The significance of ring structures in RNA mechanical anisotropy is further supported by steered molecular dynamics simulations in combination with force distribution analysis. We anticipate the ring structures can be used as key elements to build RNA-based nanostructures with controllable mechanical anisotropy for biomaterial and biomedical applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Dynamic signatures of electronically nonadiabatic coupling in sodium hydride: a rigorous test for the symmetric quasi-classical model applied to realistic, ab initio electronic states in the adiabatic representation

Sodium hydride (NaH) in the gas phase presents a seemingly simple electronic structure making it a potentially tractable system for the detailed investigation of nonadiabatic molecular dynamics from both computational and experimental standpoints. The single vibrational degree of freedom, as well as the strong nonadiabatic coupling that arises from the excited electronic states taking on considerable ionic character, provides a realistic chemical system to test the accuracy of quasi-classical methods to model population dynamics where the results are directly comparable against quantum mechanical benchmarks. Here, using a simulated pump–probe type experiment, this work presents computational predictions of population transfer through the avoided crossings of NaH via symmetric quasi-classical Meyer–Miller (SQC/MM), Ehrenfest, and exact quantum dynamics on realistic, ab initio potential energy surfaces. The main driving force for population transfer arises from the ground vibrational level of the D 1 Σ + adiabatic state that is embedded in the manifold of near-dissociation C 1 Σ + vibrational states. When coupled through a sharply localized first-order derivative coupling most of the population transfers between t = 15 and t = 30 fs depending on the initially excited vibronic wavepacket. While quantum mechanical effects are expected due to the reduced mass of NaH, predictions of the population dynamics from both the SQC/MM and Ehrenfest models perform remarkably well against the quantum dynamics benchmark. Additionally, an analysis of the vibronic structure in the nonadiabatically coupled regime is presented using a variational eigensolver methodology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Determination of β -decay feeding patterns of 88 Rb and 88 Kr using the Modular Total Absorption Spectrometer at ORNL HRIBF

We report precise determination of ground-state feeding in the β decay of fission products is an important but challenging component in modeling reactor antineutrino flux and reactor decay heat. The Modular Total Absorption Spectrometer (MTAS) is a versatile NaI(Tl) detector array that determines the true β-decay pattern free from the pandemonium effect, including precise ground-state feeding intensities. In this paper, we report MTAS results of the β feeding intensities of 88 Rb and 88 Kr, fission products with large cumulative yields in nuclear reactors. By comparing MTAS results with previous measurements, 88 Rb provides a validation of MTAS's ability to determine ground-state feedings in β decays, while the precision of 88 Kr ground-state feeding is improved when compared with the Evaluated Nuclear Structure Data File (ENSDF). The investigation of sources that contribute to β feeding branching uncertainties in MTAS experiments is discussed in detail. Lastly, the deconvolution of 88 Rb decay spectra suggests that MTAS can distinguish an allowed β spectral shape from a first forbidden unique β spectral shape.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Leveraging State Clean Water Revolving Funds to Expand Clean Energy Financing

To meet clean energy goals, states will need significant capital. Federal funding from the Inflation Reduction Act and the Infrastructure Investment and Jobs Act will help, including by capitalizing clean energy state revolving loan funds (RLFs). States can leverage state clean water revolving funds to finance even more clean energy improvements. New York and Pennsylvania have used this innovative mechanism to extend the impact of their clean energy loan programs. For states looking to extend the reach of their clean energy financing programs, the brief: -Explains how each state leveraged their state revolving funds, -Identifies critical success factors for doing so, and -Offers key elements for replicating this model In New York, New York State Energy Research and Development Authority structured a sale of bonds secured by the repayments from a portfolio of residential energy efficiency loans from its Green Jobs – Green New York Program, with the additional support of a guarantee from the state’s clean water revolving fund. The Pennsylvania Treasury Department received a direct investment of funds from Pennsylvania’s clean water revolving fund to support the relaunch of the Keystone Home Energy Loan Program (HELP), which had previously been shuttered due to lack of support funding. From our review of these two case studies, when facilitating state clean water revolving fund transactions to support clean energy lending, the following critical success factors emerged: -Reference to preventing atmospheric deposition resulting from the combustion of fossil fuels in the state’s Clean Water Act Section 319 Nonpoint Source Pollution Management Plan, which sets out that state’s strategy for reducing pollution into state waterways. -Strong relationships and trust between the clean water revolving fund administrator and the state agency administering the clean energy loan program. -Limited funding exposure for the clean water revolving funds—which are generally large and well capitalized—to ensure that any losses experienced by clean water revolving funds would have a negligible impact on the fund’s ability to support core water and wastewater projects. -Willingness, on the part of the clean water revolving fund administrator, to innovate and engage in careful analysis to support transaction structuring, and support from state energy partner organizations. The brief provides case studies of these states’ experiences, critical success factors, and key elements for replicating the model.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Li 5 VF 4 (SO 4 ) 2 : A Prototype High-Voltage Li-Ion Cathode.

A Li-rich polyanionic compound based on V 3+ with a previously unknown structure, Li 5 VF 4 (SO 4 ) 2 , has been developed as a high-voltage cathode material for Li-ion batteries. The solvothermal preparation of this material, crystal structure solution, and initial electrochemical characterization are presented. An analysis based on density functional theory electronic structure calculations suggests that a high voltage close to 5 V is required to extract two Li ions and to reach the oxidation state of V 5+ . However, the use of conventional carbonate-based electrolytes, which exhibit increasing degradation above a potential of 4.3 V, does not permit the full capacity of this compound to be achieved at this time.

25 ENERGY STORAGE↗
DOE OSTI2025

Observation and characterisation of trapped electron modes in Wendelstein 7-X

In the past, quasi coherent (QC) modes were reported for nearly all tokamaks. The general definition describes modes as QC when the magnitude squared coherence is in the range of 0.3 to 0.6. QC modes are observed in the plasma core as well as in the plasma edge and can have quite different physical origins. The one in the core are observed in plasmas with low collisionality, where the electron temperature exceeds the ion temperature in the plasma core. This is the case for electron cyclotron heating in general. The origin of these modes are electrons trapped within a magnetic mirror, as reported in the past from various fusion devices. The so-called trapped-electron modes (TEMs) belong to drift wave instabilities and can be destabilized by electron-temperature gradients in the plasma core. From the diagnostic point of view, QC modes appear as fluctuations in electron density and temperature. Therefore, the microwave reflectometer is very well suited to monitor these modes. This paper describes experiments, conducted at the Wendelstein 7-X stellarator (W7-X), which aim at detecting QC modes at low wave numbers. A poloidal correlation reflectometer installed at W7-X, is able to measure low wave numbers ($k_\perp\unicode{x2A7D}{3.5}\,\textrm{cm}^{-1}$). For medium line-averaged densities ($\int n_\textrm{e}\unicode{x2A7D}{6 \times10^{19}}\,\textrm{m}^{-2}$) the plasma core is accessible for this diagnostic. For different magnetic configurations and plasma parameters, broad QC structures are observed in the coherence spectra. From the analysis of the rotation and the poloidal structure, these QC modes show the properties of electron-temperature-gradient driven TEMs. A linear relation between the mode velocity and the rotation frequency is found. The relation is uniform and confirms the nature of QC-mode observation as TEM in tokamaks, too.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Bimetallic Copper/Ruthenium/Osmium Complexes: Observation of Conformational Differences Between the Solution Phase and Solid State by Atomic Pair Distribution Function Analysis

High-energy X-ray scattering and pair distribution function analysis (HEXS/PDF) is a powerful method to reveal the structure of materials lacking long-range order, but is underutilized for molecular complexes in solution. Here we demonstrate the application of HEXS/PDF with 0.26 Å resolution to uncover the solution structure of five bimetallic Cu I /Ru II /Os II complexes. HEXS/PDF of each complex in acetonitrile solution confirms the pairwise distances in the local coordination sphere of each metal center as well as the metal...metal distances separated by over 12 Å. The metal…metal distance detected in solution is compared with that from the crystal structure and molecular models to confirm that distortions to the metal bridging ligand are unique to the solid state. This work presents the first example of observing sub-Ångström conformational differences by direct comparison of solution phase and solid-state structures and shows the potential for HEXS/PDF in the determination of solution structure of single molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Atomic structural mechanism for ferroelectric-antiferroelectric transformation in perovskite NaNbO 3

Sodium niobate (NaNbO 3 or NN) is described as “the most complex perovskite system,” which exhibits transitions between, as well as coexistence of, several ferroelectrics (FE) and antiferroelectric (AFE) phases at different temperatures. Recently, solid solutions of NN with stabilized AFE phases(s) have gained attention for energy-related applications, such as high-density energy storage and electrocaloric cooling. A better understanding of the atomic mechanisms responsible for AFE/FE phase transitions in NaNbO 3 can enable a more rational design of its solid-solution systems with tunable functional properties. In this work, we have investigated changes in the average and local atomic structure of NN using a combination of x-ray/neutron diffraction and neutron pair-distribution function (PDF) analyses. The Rietveld refinement of the x-ray/neutron-diffraction patterns indicates a coexistence of the FE Q (P2 1 ma) and AFE P (Pbma) phases in the temperature range of 300 K ≤ T ≤ 615K, while PDF analysis indicated that the local structure (r < 8Å) is better described by a P2 1 ma symmetry. Above 615 K, the average structure transitions to an AFE R phase (Pmmn or Pnma), while PDF analysis shows an increased disordering of the octahedral distortions and Na displacements at the local scale. These results indicate that the average P/Q/R phase transitions in NN can be described as a result of complex ordering of distorted octahedral tilts at the nanoscale and off-centered displacements of the Na atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Advanced Electrode Structures for Proton Exchange Membrane Fuel Cells: Current Status and Path Forward

Abstract Proton exchange membrane fuel cells (PEMFCs) have demonstrated their viability as a promising candidate for clean energy applications. However, performance of conventional PEMFC electrodes, especially the cathode electrode, suffers from low catalyst utilization and sluggish mass transport due to the randomly distributed components and tortuous transport pathways. Development of alternative architectures in which the electrode structure is controlled across a range of length scales provides a promising path toward overcoming these limitations. Here, we provide a comprehensive review of recent research and development of advanced electrode structures, organized by decreasing length-scale from the millimeter-scale to the nanometer-scale. Specifically, advanced electrode structures are categorized into five unique architectures for specific functions: (1) macro-patterned electrodes for enhanced macro-scale mass transport, (2) micro-patterned electrodes for enhanced micro-scale mass transport, (3) electrospun electrodes with fiber-based morphology for enhanced in-plane proton transport and through-plane O 2 transport, (4) enhanced-porosity electrodes for improved oxygen transport through selective inclusion of void space, and (5) catalyst film electrodes for elimination of carbon corrosion and ionomer poisoning. The PEMFC performance results achieved from each alternative electrode structure are presented and tabulated for comparison with conventional electrode architectures. Moreover, analysis of mechanisms by which new electrode structures can improve performance is presented and discussed. Finally, an overview of current limitations and future research needs is presented to guide the development of electrode structures for next generation PEMFCs. Graphical Abstract Development of improved electrode architectures with the control of structure on length scales ranging from millimeters to nanometers could enable a new generation of fuel cells with increased performance and reduced cost. This paper presents an in-depth review and critical analysis of recent developments and future outlook on the design of advanced electrode structures.

25 ENERGY STORAGE↗
DOE OSTI2020

The origin and evolution of viruses inferred from fold family structure

The canonical frameworks of viral evolution describe viruses as cellular predecessors, reduced forms of cells, or entities that escaped cellular control. The discovery of giant viruses has changed these standard paradigms. Their genetic, proteomic and structural complexities resemble those of cells, prompting a redefinition and reclassification of viruses. In a previous genome-wide analysis of the evolution of structural domains in proteomes, with domains defined at the fold superfamily level, we found the origins of viruses intertwined with those of ancient cells. In this review, we extend these data-driven analyses to the study of fold families confirming the co-evolution of viruses and ancient cells and the genetic ability of viruses to foster molecular innovation. The results support our suggestion that viruses arose by genomic reduction from ancient cells and validate a co-evolutionary ‘symbiogenic’ model of viral origins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Interplay between Cation “Coloring” and Stereochemically Active Lone Pairs in AgBiS 2 Thin Films

Solution-processed AgBiS 2 thin films were fabricated using novel thiol− amine precursor inks to investigate the stereochemical activity of Bi 3+ 6s 2 lone pairs and their impact on the structure. A dual-space analysis combining Bragg diffraction and hard X-ray photoelectron spectroscopy (HAXPES) revealed a rock salt-like average structure with local distortions linked to cation coloring. Density functional theory (DFT) and crystal orbital Hamilton population (COHP) analyses confirmed that local Bi-rich and Ag-rich nanodomains amplify stereochemical activity, whereas more mixed and cation-order nanodomains are less stereochemically active. This local, nanoscopic mixing of segregated and ordered domains would indeed explain an average Fm3̅m structure that is rock salt-like and that does not manifest the full anharmonicity and noncentrosymmetry evidenced in canonical structures with stereochemical expression. These findings provide insights into the local structural and electronic complexities governing the optoelectronic properties of AgBiS 2 thin films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Distinguishing isotropic and anisotropic signals for X-ray total scattering using machine learning

Understanding structure–property relationships is essential for advancing technologies based on thin films. X-ray pair distribution function (PDF) analysis can access relevant atomic structure details spanning local-, mid- and long-range structure. While X-ray PDF has been adapted for thin films on amorphous substrates, measurements on single-crystal substrates are necessary to accurately determine structure origins for some thin film materials, especially those for which the substrate changes the accessible structure and properties. However, when measuring films on single-crystal substrates, high-intensity anisotropic Bragg spots saturate 2D detector images, overshadowing the thin films' isotropic scattering signal. This renders previous data processing methods for films on amorphous substrates unsuitable for films on single-crystal substrates. To address this measurement need, we developed IsoDAT2D, an innovative data processing approach using unsupervised machine learning algorithms. The program combines dimensionality reduction and clustering algorithms to separate thin film and single-crystal substrate X-ray scattering signals. We use SimDAT2D , a program we developed to generate simulated thin film data, to validate IsoDAT2D . Here we also use IsoDAT2D to isolate X-ray total scattering signal from a thin film on a single-crystal substrate. The resulting PDF data are compared with similar data processed using previous methods, especially substrate subtraction for single-crystal and amorphous substrates. PDF data from IsoDAT2D -identified X-ray total scattering data are significantly better than from single-crystal substrate subtraction, but not as reliable as PDF data from amorphous substrate subtraction. With IsoDAT2D , there are new opportunities to expand PDF to a wider variety of thin films, including those on single-crystal substrates, with which new structure–property relationships can be elucidated to enable fundamental understanding and technological advances.

36 MATERIALS SCIENCE↗