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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Modeling Short-Range Order in Disordered Rocksalt Cathodes by Pair Distribution Function Analysis

Pair distribution function (PDF) analysis is a powerful technique for the characterization of short-range order (SRO) in disordered materials. Accurate interpretation of experimental PDF data is critically reliant on the development of structural models that can account for local variations in site occupancies and bond lengths. To this end, we outline an approach to model SRO using first-principles calculations based on the cluster-expansion formalism. These methods are validated on neutron scattering data from two disordered rocksalt oxyfluorides, Li 1.3 Mn 0.4 Ti 0.3 O 1.7 F 0.3 and Li 1.3 Mn 0.4 Nb 0.2 Ti 0.1 O 1.7 F 0.3 . For each composition, we demonstrate that an average structure without any SRO fails to reproduce several key features in the experimental PDF. To pinpoint the origin of the suspected SRO in these materials, configurational and displacive effects were separately investigated using two disparate models. Special quasi-random structures were relaxed using density functional theory to account for local changes in bond lengths while maintaining a near-random ionic configuration. This leads to slightly improved accuracy but still misrepresents asymmetry in the first few peaks of the PDF. Monte Carlo simulations were performed to model configurational SRO on a fixed lattice, which by itself is shown to have a minimal influence on the PDF. Instead, we find that it is the bond length relaxations within environments created by SRO which controls the details of the PDF, thereby highlighting the subtle but important coupling between configurational and displacive SRO in disordered materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Formalization of the functional analysis methodology to improve NPP I and C system design process - 244

Functional analysis is a universal methodology, which is able to support NPP and I and C design process. The paper proposes an approach to combining the functional analysis process and I and C design process into a single I and C functional design process. Operation of a system is considered as a set of functions providing not only the achievement of goal, but also keeping material and energy balances. A notation for graphical representation of semantic network (hierarchy of functions) describing a system is suggested. This network includes four levels, namely functional goals, abstract functions level, process functions level, and equipment level. The elements of the hierarchy are connected by three kinds of relationships, namely: parent-child, main-support, and cause-consequence. Then the semantic network (hierarchy) of functions is converted into a functional network which looks as a directed graph. This graph is used for development of control algorithm and for building of instrumentation and control functions hierarchy. Farther analysis of process functions reveals a set of criteria indicating real-time status and effectiveness of functions. The criteria are used for allocation of instruments and actuators. The process of functional analysis and design is illustrated in application to a simple heat generation system. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1998

Aircraft/Air Traffic Management Functional Analysis Model: Technical Description

The Aircraft/Air Traffic Management Functional Analysis Model, Version 2.0 (FAM 2.0), is a discrete event simulation model designed to support analysis of alternative concepts in air traffic management and control. FAM 2.0 was developed by the Logistics Management Institute (LMI) under a National Aeronautics and Space Administration (NASA) contract. This document provides a technical description of FAM 2.0 and its computer files to enable the modeler and programmer to make enhancements or modifications to the model. Those interested in a guide for using the model in analysis should consult the companion document, Aircraft/Air Traffic Management Functional Analysis Model, Version 2.0 Users Manual.

Etheridge, Melvin↗
DOE OSTI2011

EVENT PLANNING USING FUNCTION ANALYSIS

Event planning is expensive and resource intensive. Function analysis provides a solid foundation for comprehensive event planning (e.g., workshops, conferences, symposiums, or meetings). It has been used at Idaho National Laboratory (INL) to successfully plan events and capture lessons learned, and played a significant role in the development and implementation of the “INL Guide for Hosting an Event.” Using a guide and a functional approach to planning utilizes resources more efficiently and reduces errors that could be distracting or detrimental to an event. This integrated approach to logistics and program planning – with the primary focus on the participant – gives us the edge.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2018

Microstructural analysis of undoped and moderately Sc-doped TiO2 anatase nanoparticles using Scherrer equation and Debye function analysis

Highlights: • UV light sensitive undoped and moderate Sc-doped anatase nanocrystallites were prepared without post-synthesis annealing. • Elongated nanocrystallites were found by Scherrer equation and Debye Function Analysis applied to XRD data and also HRTEM. • 4 at.% Sc doping reduced the amount of Ti vacancies by half. • Doping showed ~0.3% growth of lattice parameters. - Abstract: UV light sensitive undoped and moderate (4 at.%) Sc-doped anatase nanocrystallites were prepared by an efficient and environmentally benign method based on homogeneous hydrolysis of TiOSO{sub 4} and Sc{sub 2}(C{sub 2}O{sub 4}){sub 3.5}H{sub 2}O aqueous solutions using urea as a precipitation agent, without post-synthesis calcination or annealing. X-ray diffraction study of the obtained powders revealed single phase anatase in both samples. Two different methods were applied to estimate the anatase crystallite size and shape from the X-ray diffraction data. The first one is based on the more conventional Scherrer equation (as implanted in GSAS-II program) while the second one is based on Debye function analysis (as implanted in DUBUSSY suite version 2.2), which is considered to be more adequate for nanocrystallites. Although each program has its own shape models, both methods indicated similar results of elongated nanocrystallite geometry for Sc-doped TiO{sub 2}: (i) GSAS-II confirmed ellipsoid shape with equatorial size of 5.1(0) nm and axial size of 6.8(0), (ii) DEBUSSY suite 2.2 showed cylinder shape with diameter of equivalent circle in the ab-plane, D{sub ab} = 4.9(1.0) nm and crystallite length along the c-axis, L{sub c} = 5.4(3.2) nm. For the undoped TiO{sub 2} sample, equatorial size of 5.5(0) nm and axial size of 7.3(0) nm for the ellipsoid shape was determined according to GSAS-II, while D{sub ab} = 5.5(1.3) nm and L{sub c} = 6.0(2.2) nm for the cylinder shape was determined by DEBUSSY suite 2.2. These outcomes were found to corroborate with HRTEM analysis. Doping with 4 at.% Sc caused ~0.3% growth of lattice parameters from a = 3.7979 [4] Å, c = 9.4995 [9] Å for the undoped sample to a = 3.8110 [7] Å, c = 9.5274 [16] Å for the moderately Sc doped sample, while reduction in the Ti vacancies by half was confirmed by both methods. The introducing of Sc as electronically active secondary species into the crystal lattice of TiO{sub 2} can greatly alter its optical absorption. The incorporation of Sc into the crystal lattice of TiO{sub 2} favors the substitution of Ti, as both have approximately the same ionic size, and generates surface oxygen vacancies which can act as trapping center for the photogenerated electrons and reduce the recombination of electron–hole pairs. We can expect Sc doped TiO{sub 2} nanomaterials to have applications as effective photocatalysts for selective photocatalytic oxidation of various environmental organic pollutants.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1961

Application of Describing-Function Analysis to the Study of an On-Off Reaction-Control System

An analytical study was made of an automatic reaction-control system for the upper stages of a missile to determine limit cycle characteristics, corresponding duty cycles, and the effects of the various system parameters on these quantities. A nonlinear servo analysis (describing function) technique was used to obtain a mathematical representation of the nonlinear components of the system. The results obtained by this analysis are compared with the results obtained from an analog simulation including the jet reaction-control hardware. The good agreement between the results of the two studies tends to indicate the feasibility of using such an analysis technique in the early design phase of a reaction-control system, since by so doing, the parameters for good system performance can be determined quite readily.

Lineberry, Edgar C., Jr.↗
NASA NTRS1998

Aircraft/Air Traffic Management Functional Analysis Model: User's Guide - Version 2.0

The Aircraft/Air Traffic Management Functional Analysis Model, Version 2.0 (FAM 2.0), is a discrete event simulation model designed to support analysis of alternative concepts in air traffic management and control. FAM 2.0 was developed by the Logistics Management Institute (LMI) a National Aeronautics and Space Administration (NASA) contract. This document provides a guide for using the model in analysis. Those interested in making enhancements or modification to the model should consult the companion document, Aircraft/Air Traffic Management Functional Analysis Model, Version 2.0 Technical Description.

Etheridge, Melvin↗
NASA NTRS2011

The Necessity of Functional Analysis for Space Exploration Programs

As NASA moves toward expanded commercial spaceflight within its human exploration capability, there is increased emphasis on how to allocate responsibilities between government and commercial organizations to achieve coordinated program objectives. The practice of program-level functional analysis offers an opportunity for improved understanding of collaborative functions among heterogeneous partners. Functional analysis is contrasted with the physical analysis more commonly done at the program level, and is shown to provide theoretical performance, risk, and safety advantages beneficial to a government-commercial partnership. Performance advantages include faster convergence to acceptable system solutions; discovery of superior solutions with higher commonality, greater simplicity and greater parallelism by substituting functional for physical redundancy to achieve robustness and safety goals; and greater organizational cohesion around program objectives. Risk advantages include avoidance of rework by revelation of some kinds of architectural and contractual mismatches before systems are specified, designed, constructed, or integrated; avoidance of cost and schedule growth by more complete and precise specifications of cost and schedule estimates; and higher likelihood of successful integration on the first try. Safety advantages include effective delineation of must-work and must-not-work functions for integrated hazard analysis, the ability to formally demonstrate completeness of safety analyses, and provably correct logic for certification of flight readiness. The key mechanism for realizing these benefits is the development of an inter-functional architecture at the program level, which reveals relationships between top-level system requirements that would otherwise be invisible using only a physical architecture. This paper describes the advantages and pitfalls of functional analysis as a means of coordinating the actions of large heterogeneous organizations for space exploration programs.

program management↗
DOE OSTI2017

Characterizing bonding patterns in diradicals and triradicals by density-based wave function analysis: A uniform approach

Density-based wave function analysis enables unambiguous comparisons of electronic structure computed by different methods and removes ambiguity of orbital choices. Here, we use this tool to investigate the performance of different spin-flip methods for several prototypical diradicals and triradicals. In contrast to previous calibration studies that focused on energy gaps between high and low spin-states, we focus on the properties of the underlying wave functions, such as the number of effectively unpaired electrons. Comparison of different density functional and wave function theory results provides insight into the performance of the different methods when applied to strongly correlated systems such as polyradicals. We also show that canonical molecular orbitals for species like large copper-containing diradicals fail to correctly represent the underlying electronic structure due to highly non-Koopmans character, while density-based analysis of the same wave function delivers a clear picture of bonding pattern.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Distinguishing between CAT and non-CAT areas by use of discriminant function analysis

The investigation considered is concerned with a method in which a statistical approach is employed to determine algebraic functions involving selected synoptic-scale parameters which would indicate areas and altitudes of CAT in the stratosphere over the western U.S. The statistical approach selected is based on discriminant function analysis. The functions are determined from combinations of synoptic-scale parameters and stratospheric turbulence data. It was found in the investigation that there is a relationship between selected combinations of synoptic-scale parameters of the upper troposphere and lower stratosphere and stratospheric clear-air turbulence.

Clark, T. L.↗
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

diffpy.mpdf : open-source software for magnetic pair distribution function analysis

The open-source Python package diffpy.mpdf , part of the DiffPy suite for diffraction and pair distribution function analysis, provides a user-friendly approach for performing magnetic pair distribution function (mPDF) analysis. The package builds on existing libraries in the DiffPy suite to allow users to create models of magnetic structures and calculate corresponding one- and three-dimensional mPDF patterns. diffpy.mpdf can be used to perform fits to mPDF data either in isolation or in combination with atomic pair distribution function data for joint refinement of the atomic and magnetic structure. Examples are given using MnO and MnTe as representative antiferromagnetic compounds and MnSb as a representative ferromagnet.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Pair distribution function analysis of La(Fe{sub 1−x}Ru{sub x})AsO compounds

The local structures of La(Fe{sub 1−x}Ru{sub x})AsO (0.00≤x≤0.80) compounds were investigated by means of pair distribution function analysis at room temperature; as a result, no phase separation or clustering takes place. Local distortions are no longer correlated beyond ∼15 Å for both pure and substituted samples, indicating that the presence of Ru atoms does not determine a notable variation in the length scale of the local distortion. Different types of short range correlation between Fe and Ru atoms do not produce significant changes in the pair distribution function. - Graphical abstract: Fe–As and Ru–As bond length distributions as obtained by pair distribution function analysis of La(Fe{sub 0.70}Ru{sub 0.30})AsO; As atoms (purple spheres) undergo a random shifting around their crystallographic positions (red spheres: Fe/Ru atoms). - Highlights: • No phase separation or clustering takes place in La(Fe{sub 1−x}Ru{sub x})AsO solid solutions. • Local distortions are no longer correlated beyond ∼15 Å. • Ru displays a tendency towards local enrichment in the transition metal sublattice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Structure analysis of supported disordered molybdenum oxides using pair distribution function analysis and automated cluster modelling

Molybdenum oxides and sulfides on various low-cost high-surface-area supports are excellent catalysts for several industrially relevant reactions. The surface layer structure of these materials is, however, difficult to characterize due to small and disordered MoO x domains. Here, it is shown how X-ray total scattering can be applied to gain insights into the structure through differential pair distribution function (d-PDF) analysis, where the scattering signal from the support material is subtracted to obtain structural information on the supported structure. MoO x catalysts supported on alumina nanoparticles and on zeolites are investigated, and it is shown that the structure of the hydrated molybdenum oxide layer is closely related to that of disordered and polydisperse polyoxometalates. By analysing the PDFs with a large number of automatically generated cluster structures, which are constructed in an iterative manner from known polyoxometalate clusters, information is derived on the structural motifs in supported MoO x .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

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

Abstract 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. 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.

Xie, Zhu‐Lin↗
NASA NTRS2014

Functional Analysis for an Integrated Capability of Arrival/Departure/Surface Management with Tactical Runway Management

The runway is a critical resource of any air transport system. It is used for arrivals, departures, and for taxiing aircraft and is universally acknowledged as a constraining factor to capacity for both surface and airspace operations. It follows that investigation of the effective use of runways, both in terms of selection and assignment as well as the timing and sequencing of the traffic is paramount to the efficient traffic flows. Both the German Aerospace Center (DLR) and NASA have developed concepts and tools to improve atomic aspects of coordinated arrival/departure/surface management operations and runway configuration management. In December 2012, NASA entered into a Collaborative Agreement with DLR. Four collaborative work areas were identified, one of which is called "Runway Management." As part of collaborative research in the "Runway Management" area, which is conducted with the DLR Institute of Flight Guidance, located in Braunschweig, the goal is to develop an integrated system comprised of the three DLR tools - arrival, departure, and surface management (collectively referred to as A/D/S-MAN) - and NASA's tactical runway configuration management (TRCM) tool. To achieve this goal, it is critical to prepare a concept of operations (ConOps) detailing how the NASA runway management and DLR arrival, departure, and surface management tools will function together to the benefit of each. To assist with the preparation of the ConOps, the integrated NASA and DLR tools are assessed through a functional analysis method described in this report. The report first provides the highlevel operational environments for air traffic management (ATM) in Germany and in the U.S., and the descriptions of the DLR's A/D/S-MAN and NASA's TRCM tools at the level of details necessary to compliment the purpose of the study. Functional analyses of each tool and a completed functional analysis of an integrated system design are presented next in the report. Future efforts to fully develop the ConOps will include: developing scenarios to fully test environmental, procedural, and data availability assumptions; executing the analysis by a walk-through of the integrated system using these scenarios; defining the appropriate role of operators in terms of their monitoring requirements and decision authority; executing the analysis by a walk-through of the integrated system with operator involvement; characterizing the environmental, system data requirements, and operator role assumptions for the ConOps.

Phojanamongkolkij, Nipa↗
NASA NTRS1990

Describing-function analysis of a ripple regulator with slew-rate limits and time delays

The effects of time delays and slew-rate limits on the steady-state operating points and performance of a free-running ripple regulator are evaluated using describing-function analysis. The describing function of an ideal comparator (no time delays or slew rate limits) has no phase shift and is independent of frequency. It is found that turn-on delay and turn-off delay have different effects on gain and phase and cannot be combined. Comparator hysteresis affects both gain and phase; likewise, time delays generally affect both gain and phase. It is found that the effective time delay around the feedback loop is one half the sum of turn-on and turn-off delays, regardless of whether the delays are caused by storage time or slew rate limits. Expressions are formulated for the switching frequency, switch duty ratio, dc output, and output ripple. For the case of no hysteresis, a simple, graphical solution for the switching frequency is possible, and the resulting switching frequency is independent of first-order variations of input or load.

Wester, Gene W.↗