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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Investigating Quantum Materials with Half-Polarized Diffraction and magnetic PDF analysis at the HB-2A Neutron Powder Diffractometer

Local magnetic ordering and anisotropy is often central to the emergent behavior and subsequent functional properties in quantum materials and beyond. Neutron powder diffraction provides a straightforward yet extremely powerful technique for quantitative measurements of microscopic magnetic properties. The HB-2A powder diffractometer located at the High Flux Isotope Reactor in ORNL is traditionally utilized for long-range magnetic structure determination. Recently these capabilities have been extended to include methods aimed at accessing local magnetism: Half- polarized neutron powder diffraction (pNPD) and magnetic pair distribution function (mPDF) analysis. These two distinct techniques are possible on HB-2A due to the versatility of the instrument’s reciprocal space coverage, resolution and novel ultra-low temperature multi-sample changers that operate down to dilution refrigerator temperatures. This provides unique capabilities not found on any powder diffraction instrument and is particularly well suited to investigations of magnetic quantum materials. The development and implementation of these techniques will be discussed with a series of science case examples ranging from geometric frustrated magnets to magnetic metal-organic frameworks. Data reduction and analysis tools will be presented that enable the extraction of the local site susceptibility tensor and local spin-spin correlations in real space. Finally, potential combinations of these techniques in the form of half-polarized magnetic pair distribution function (pmPDF) analysis will be considered. Looking forward, HB-2A is undergoing a detector upgrade that will be in the user program by 2026. This will offer an order of magnitude increase in count rates to further aid the development of these often low signal measurements and provide new scientific capabilities.

Neutron Scattering↗
DOE OSTI2025

Optical design for the single crystal neutron diffractometer Pioneer

Pioneer is a single-crystal neutron diffractometer optimized for small-volume samples and weak signals at the Second Target Station at Oak Ridge National Laboratory. This paper presents the preliminary optical design progress, focusing on the rationale behind key design choices. It covers the T 0 and bandwidth disk choppers, guide and beam control system, incident-beam polarizer, scattering beam collimators, and additional strategies. The chopper locations are selected to maximize neutron transport while taking advantage of standardized shielding structures. To accommodate the maintenance shield, operational shutter, and polarizing V-cavity, the guide design includes significant gaps. When these optical components are moved out of the beam path, oversized collimators, rather than guides, will be translated in. Pioneer will utilize slit packages to control beam size and divergence and a translatable polarizing V-cavity. Absorbing panels are strategically placed near the end station to minimize background. An oscillating radial collimator, operating in a shift mode, will be used with the vertical cylindrical detector, while a fixed multi-cone collimator will be used with the bottom flat detector. In conclusion, these collimators will enable the detection of weak signals when complex sample environments are used.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Electronic angle focusing for neutron time-of-flight powder diffractometers

A neutron time-of-flight (TOF) powder diffractometer with a continuous wide-angle array of detectors can be electronically focused to make a single pseudo-constant wavelength diffraction pattern, thus facilitating angle-dependent intensity corrections. The resulting powder diffraction peak profiles are affected by the neutron source emission profile and resemble the function currently used for TOF diffraction.

electronic focusing↗
DOE OSTI2025

Detector pixel calibration of time-of-flight neutron diffractometers accelerated by machine learning

Modern time-of-flight neutron diffractometers at spallation neutron source are equipped with two dimensional detectors with fine pixelations. The flight path of neutrons from the moderator to the sample and to the detector needs to be precisely calibrated at detector pixel level using standard powders so the diffraction data from all the detector pixels can be correctly time-focused to produce high resolution diffraction peaks. The number of pixels can reach to millions which makes a single-pixel calibration process time-consuming, or even impossible, with conventional fitting routine. Here we presented a machine learning aided calibration process via a “training and predict” process by training machine learning models with the relations between the individual pixel time-of-flight diffraction pattern and fitted diffraction constant. The training models take a portion of the available pixels to predict the diffraction constants precisely and rapidly for massive pixel diffraction patterns.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Position-Dependent Neutron Time-of-Flight Deviation at VULCAN Diffractometer

In neutron diffraction, it is critical to precisely measure the lattice spacing, as it is an indicator of a material’s physical characteristics, such as lattice strain, thermal expansion, and phase structures. In time-of-flight (TOF) measurements, the lattice spacing is determined by the recorded TOF from a well-calibrated instrument. However, changes in neutron time-of-flight are sensitive to many factors, such as the alignment of instrument optics, temperature, sample positions, sample dimensions, internal strains, and chemical or physical heterogeneities at the grain level. At VULCAN (SNS, ORNL), which is a high-flux engineering neutron diffractometer, we used a 1-mm-diameter diamond powder sample to scan for changes in TOF by measuring d-spacing values at different sample positions under several configurations. The 2D map of the TOF deviation or d-spacing deviation, in terms of lattice shift/lattice strain, is reported. The change in TOF is dependent on the scanned location in the beam as well as on detector locations. The results are informative for experimental planning, data interpretation, and future instrument design.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Fast and Accurate Pixel Calibration of Tof Neutron Diffractometers with Machine Learning

At a spallation neutron source, neutron pulses of varying energies are generated, and the detection of neutrons by instrument detectors is recorded as time-of-flight from the emission of the neutron pulse to its arrival at specific detector pixels with high time resolution. The flight path of neutrons from the moderator to the sample and then to the detector must be precisely calibrated at the detector-pixel level using standard powders, so the neutron events from all pixels can be time-focused to produce high-resolution diffraction patterns. Modern time-of-flight neutron diffractometers at spallation neutron sources are equipped with two-dimensional detectors with millimeter-scale pixelations. The number of pixels in a diffraction instrument can reach millions, which makes a single-pixel-level calibration process time-consuming or even impossible with conventional refinement or fitting approaches. Here we present a machine-learning-aided calibration process using a train-and-predict approach, in which machine learning models are trained on the relationship between an individual pixel time-of-flight diffraction pattern and its diffraction constant. These models use a portion of the available pixels for training, and a good model then predicts the diffraction constants precisely and rapidly for large sets of pixel diffraction patterns.

detector pixel calibration↗
NASA NTRS1967

Neutron diffractometer allows both magnetic and crystallographic analyses

Automatic double-crystal neutron diffractometer performs both crystal and magnetic structural analyses. This shielded installation has a goniometric turntable and electronic controls, and auxiliary equipment including a goniometer, diffraction electromagnet, two cryogenic dewars, and two diffraction furnaces.

Atoji, M.↗
NASA NTRS1968

Improved optical diffractometer

Diffractometer is designed for diffraction measurements in the visible and near-infrared spectral regions. It provides higher resolution of diffraction patterns, an alternate illumination section for coherent light /from a laser source/, a unique alignment and adjustment arrangement for the optical system, and a very stable mounting.

Bilderback, R. R.↗
NASA NTRS1973

Remote analysis of planetary soils: X-ray diffractometer development

A system is described suitable for remote low power mineralogical analysis of lunar, planetary, or asteroid soils. It includes an X-ray diffractometer, fluorescence spectrometer, and sample preparation system. A one Curie Fe-55 source provides a monochromatic X-ray beam of 5.9 keV. Seeman-Bohlin or focusing geometry is employed in the camera, allowing peak detection to proceed simultaneously at all angles and obviating the need for moving parts. The detector system is an array of 500-600 proportional counters with a wire-spacing of 1 mm. An electronics unit comprising preamplifier, postamplifier, window discriminators, and storage flipflops requiring only 3.5 milliwatts was designed and tested. Total instrument power is less than 5 watts. Powder diffraction patterns using a flat breadboard multiwire counter were recorded.

Gregory, J. C.↗
NASA NTRS1978

X-ray diffractometer studies of shocked materials

This study explores the utility of X-ray diffractometer scans for determination of shock pressure histories of geological materials from meteorite impact sites. The technique is based on quantification of increased crystal lattice disorder with increasing shock pressure as expressed by decreasing diffraction peak amplitude and pronounced line-broadening caused by decreasing mosaic domain size and increasing strain. The ratio of peak height (PH) to half width (HW) decreases systematically with increasing shock pressure. Data are given for experimentally shocked quartz, feldspars, pyroxene and olivine along with data for granitic materials from the Piledriver nuclear event and from the Ries Crater, Germany. Although the technique in principle may be capable of yielding relatively accurate pressure determinations, its application to naturally shocked materials may be severely limited.

Hanss, R. E.↗
NASA NTRS1982

Computerized data collection and reduction from an X-ray diffractometer

A series of computer programs written for use with a Philips X-ray diffractometer and a Hewlett Packard 9825A desk top computer is described. These programs permit the collection and storage on disk of the number of x-ray counts and the associated 2-thera angles across line profiles. Automatic background subtraction, integrated intensity, correction for the angular dependance of the Lorentz, polarization, and atomic scattering factors, peak location, K-alpha 2 removal, and calculation of Fourier coefficients are performed. The programs are written for a computer configured with a disk drive, but they can be easily modified to run from the cassette tape drive that is integral to the 9825A computer.

Mcclure, J. C.↗
NASA NTRS2019

New Perspectives of Ancient Mars: Mineral Diversity and Crystal Chemistry at Gale Crater, Mars from the CheMin X-Ray Diffractometer

The Mars Science Laboratory Curiosity rover arrived at Mars in August 2012 with a primary goal of characterizing the habitability of ancient and modern environments. Curiosity landed in Gale crater to study a sequence of ~3.5 Ga old sedimentary rocks that, based on orbital visible/near-infrared reflectance spectra, contain secondary minerals that suggest deposition and/or alteration in liquid water. The sedimentary sequence that comprises the lower slopes of Mount Sharp within Gale crater may preserve a dramatic shift on early Mars from a relatively warm and wet climate to a cold and dry climate based on a transition from smectite-bearing strata to sulfate-bearing strata. The rover is equipped with cameras and geochemical and mineralogical instruments to examine the sedimentology and identify compositional changes within the stratigraphy. These observations provide information about variations in depositional and diagenetic environments over time. The Chemistry and Mineralogy (CheMin) instrument is one of two internal laboratories on Curiosity and includes a transmission X-ray diffractometer (XRD) and X-ray fluorescence (XRF) spectrometer with a Co-K source. CheMin measures loose sediment samples scooped from the surface and drilled rock powders. The XRD provides quantitative mineralogy of scooped and drilled samples to a detection limit of ~1 wt.%. Curiosity has traversed >20 km since landing and has primarily been exploring the site of a predominantly ancient lake environment fed by groundwater and streams emanating from the crater rim. Results from CheMin demonstrate an incredible diversity in the mineralogy of fluvio-lacustrine rocks that signify variations in source rock composition, sediment transport mechanisms, and depositional and diagenetic fluid chemistry. Abundant trioctahedral smectite and magnetite at the base of the section may have formed from low-salinity pore waters with a circumneutral pH within lake sediments. A transition to dioctahedral smectite, hematite, and Ca-sulfate going up section suggests a change to more saline and oxidative aqueous conditions within the lake waters themselves and/or within diagenetic fluids. The primary minerals detected in fluvio-lacustrine samples by CheMin also suggest diversity in the igneous source regions for the sediments, where abundant pyroxene and plagioclase in most samples suggest a basaltic protolith, but sanidine and pyroxene in one sample may have been sourced from a potassic trachyte, and tridymite and sanidine in another sample may have been transported from a rhyolitic source. Crystal chemistry of major phases in each sample have been calculated from refined unit-cell parameters, providing further constraints on aqueous alteration processes and igneous protoliths for the sediments. Perhaps one of the biggest mysteries revealed by the CheMin instrument is the high abundance of X-ray amorphous materials (15 to 73 wt.%) in all samples measured to date. X-ray amorphous materials were detected by CheMin based on the observation of broad humps in XRD patterns. How these materials formed, their composition, and why they persist near the martian surface remain a topic of debate. The sedimentology and composition of the rocks analyzed by Curiosity demonstrate that habitable environments persisted intermittently on the surface or in the subsurface of Gale crater for perhaps more than a billion years.

Rampe, E. B.↗
NASA NTRS1972

A low power X-ray diffractometer for soil analysis in remote locations employing a multiwire proportional counter detector array.

A low power X-ray powder diffraction system suitable for remote mineralogical analysis of lunar, planetary, or asteroid soils has been designed. A one Curie Fe-55 source provides a monochromatic X-ray beam of 5.9 keV. Seeman-Bohlin focusing geometry is employed in the camera, allowing peak detection to proceed simultaneously at all angles and obviating the need for moving parts. The detector system is an array of 500-600 proportional counters with a wire-spacing of 1 mm. An electronics unit comprising preamplifier, postamplifier, window discriminators, and storage flip-flops requiring only 3.5 milliwatts has been designed and tested. Total instrument power is less than 5 W.

Gregory, J. C.↗