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DOE OSTI2022

Amyloid-like amelogenin nanoribbons template mineralization via a low-energy interface of ion binding sites

Protein scaffolds direct the organization of amorphous precursors that transform into mineralized tissues, but the templating mechanism remains elusive. Motivated by models for the biomineralization of tooth enamel, wherein amyloid-like amelogenin nanoribbons guide the mineralization of apatite filaments, we investigated the impact of nanoribbon structure, sequence, and chemistry on amorphous calcium phosphate (ACP) nucleation. Using full-length human amelogenin and peptide analogs with an amyloid-like domain, films of β-sheet nanoribbons were self-assembled on graphite and characterized by in situ atomic force microscopy and molecular dynamics simulations. All sequences substantially reduce nucleation barriers for ACP by creating low-energy interfaces, while phosphoserines along the length of the nanoribbons dramatically enhance kinetic factors associated with ion binding. Furthermore, the distribution of negatively charged residues along the nanoribbons presents a potential match to the Ca–Ca distances of the multi-ion complexes that constitute ACP. These findings show that amyloid-like amelogenin nanoribbons provide potent scaffolds for ACP mineralization by presenting energetically and stereochemically favorable templates of calcium phosphate ion binding and suggest enhanced surface wetting toward calcium phosphates in general.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRSDate not supplied

Hydrated Interplanetary Dust Particles: Implications for Oxygen Reservoirs in the Outer Solar System

A re-evaluation of solar energetic particle (SEP) track densities in interplanetary dust particles (IDPs) show that many are derived from outer solar system parent bodies such as Kuiper belt objects (KBOs) or beyond. Kuiper belt objects are widely believed to represent the frozen remnants from the birth of the solar system. The population of track-rich IDPs include members from both the anhydrous chondritic-porous and hydrated chondritic-smooth classes and earlier work suggested that the hydrated IDPs may represent anhydrous IDP material that was aqueously altered. We are performing systematic studies of the mineralogy, chemistry and isotopic compositions of track-rich IDPs to gain a fuller understanding of the origin and evolution of KBOs. Here, we focus on the identification of hydrated Kuiper belt dust particles that allows for the direct evaluation of their O isotopic compositions and the implications for the oxygen isotopic composition of outer solar system ices.

L. P. Keller↗

DOE OSTI2024

Short-range order parameter expansions for simple configurational energetics

Local chemical environments of multicomponent crystals are parametrized according to basis vectors of their irreducible invariant subspaces. These short-range order parameters enable Taylor expansions of configurational properties that easily incorporate additional couplings. As one example, expansions including long-range composition can describe the energies of many alloys more accurately than conventional cluster expansions while using far fewer neighbors and basis functions.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Reaction losses of charged particles in CsI(Tl) crystals

To efficiently detect energetic light charged particles, it is common to use arrays of energy-loss telescopes involving two or more layers of detection media. As the energy of the particles increases, thicker layers are usually needed. However, carrying out measurements with thick-telescopes may require corrections for the losses due to nuclear reactions induced by the incident particles on nuclei within the detector and for the scattering of incident particles out of the detector, without depositing their full energy in the active material. In this paper, we develop a method for measuring such corrections and determine the reaction and out-scattering losses for data measured with the silicon-CsI(Tl) telescopes of the newly developed HiRA10 array. Here, the extracted efficiencies are in good agreement with model predictions using the GEANT4 reaction loss algorithm for Z = 1 and Z = 2 isotopes. After correcting for the HiRA10 geometry, we obtain a general function that describes the loss of efficiency due to reaction losses in CsI(Tl) crystals as a function of range.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Synthesis of PHI-type zeolite harmotome using barium as an inorganic structure-directing agent inspired from natural mineral compositions

Zeolites are nanoporous aluminosilicates widely used as commercial adsorbents, heterogeneous catalysts, and ion-exchange materials due to their unique porosity, acidity, and thermal stability. The vast majority of synthetically-realized zeolite structures are prepared under hydrothermal conditions in alkaline media, and often in the presence of an organic structure-directing agent that facilitates the crystallization of diverse porous networks. Due to economic and environmental disadvantages of organic-based syntheses, it is often desirable to produce zeolites in organic-free media using alkali metal ions as the most commonly employed inorganic structure-directing agents (ISDAs). Here, in this study, we were inspired by the elemental compositions of natural zeolite minerals to examine the use of an alkaline earth metal ion as the ISDA to prepare zeolites with the PHI framework type. Two natural minerals exhibiting this crystal structure are phillipsite and harmotome. Both structures contain sodium and potassium as extra-framework cations, but only harmotome contains barium cations. Here we examined how the combination of alkali and alkaline earth ISDAs promote the formation of PHI-type zeolites. Our findings reveal that each isostructure is prepared under different synthesis conditions where simply adding barium to a growth mixture does not always lead to harmotome formation. Harmotome is formed in more dilute and alkaline growth media; however, time-resolved analyses of zeolite crystallization reveal that harmotome can be synthesized at low temperatures (ca. 65 °C) with rates that are 5-times faster than syntheses of phillipsite. This seemingly indicates that barium reduces the energetic barrier for PHI-type zeolite nucleation in ways that are not fully understood. Moreover, harmotome crystals exhibit an average particle size of ca. 60 nm, which is nearly 40-fold smaller than phillipsite crystals prepared under similar conditions. Collectively, these findings identify routes to control crystallization of PHI-type zeolites and may provide a broader strategy for using the composition of natural zeolite minerals to optimize the preparation of synthetic analogues.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Improper ferroelectricity in 134-type $AA_3'B_4\text{O}_{12}$ perovskites

The 134-type $\textit{A}$-site ordered LaMn 3 Cr 4 O 12 , that belongs to the family of $AA_3'B_4\text{O}_{12}$ perovskites, with cubic structure and magnetically driven improper polarization is puzzling because the conventional mechanisms leading to the creation of polarization in type-II multiferroics do not apply. By symmetry analysis and first-principles simulations in this work, we discover an original and previously overlooked energetic term that naturally explains the origin of improper polarization in LaMn 3 Cr 4 O 12 . In addition, we demonstrate the existence of three other energetic invariants in $AA_3'B_4\text{O}_{12}$ perovskites, for which other physical quantities (such as oxygen tiltings or shear strain) mediate the interaction between $\textit{G}$-type antiferromagnetic vectors to create and even enhance improper polarization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Mott insulators in moiré transition metal dichalcogenides at fractional fillings: Slave-rotor mean-field theory

In this study, we study a slave-rotor mean-field theory of an extended Hubbard model, applicable to transition metal dichalcogenide moiré systems, that captures both the formation of Wigner crystals as well as exotic spin states on top of these charge backgrounds. Phase diagrams are mapped out for different choices of long-range Coulomb repulsion strength, reproducing several experimentally found Wigner crystal states. Assuming unbroken time-reversal symmetry, we find several spin-liquid states as well as dimer states at fractional fillings. While spin dimer states are always found to have the lowest mean-field energy, several spin-liquid states are energetically competitive and may be stabilized by including gauge fluctuations or further interaction terms. We further discuss possible experimental signatures of these states pertinent to two-dimensional moiré heterostructures.

Charge order↗

DOE OSTI2021

Preferential hole defect formation in monolayer W Se 2 by electron-beam irradiation

Monolayer transition-metal dichalcogenides (TMDCs) have been extensively studied due to their wide range of physical properties and applications. It has been demonstrated that the electron beam in a transmission electron microscope (TEM) or scanning TEM (STEM) generates chalcogen vacancies that agglomerate into dispersed linelike or holelike defects. Here we employ a STEM electron beam and demonstrate that, in WSe 2 , beam-induced chalcogen vacancies initially form certain dispersed multivacancy structures, as seen in TMDCs in prior work. However, with suitable control of the STEM focused electron beam, these multivacancies gradually evolve into a dense network of ten-, 12-, 14-, and 16-member ring round holes, whereas the same process leads predominantly to chalcogen-vacancy line defects in other trigonal-prismatic TMDCs. Density functional theory calculations find that the underlying atomic-scale processes lead preferentially to defect structures that lower the total energy so that we are able to track the formation of the observed multivacancy complexes, which then lead to the formation of dense large round holes in WSe 2 . The same processes in WS 2 , however, are energetically unfavorable, while linear multivacancy defects are preferred, as observed. The demonstrated control of the formation of unique high-density round holes in WSe 2 has potential for applications such as atomic and molecular sieving.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Machine learning approaches for crystallographic classification from synthetic 2D X-ray diffraction data

Crystallographic structure identification is crucial for understanding material properties; however, current methodologies often depend on labor-intensive and time-consuming analyses of 2D X-ray diffraction (XRD) patterns. To address these limitations, this study employs synthetic 2D XRD patterns combined with deep learning (DL) techniques to enable automated and high-throughput classification of the seven crystal systems and 230 space groups. We introduce the novel Auto Diffraction Pipeline, designed to generate synthetic 2D XRD spot patterns from crystallographic information files under diverse conditions, including varying zone axes, atomic substitution, atomic depletion and mechanical loading. These conditions enhance the realism of synthetic data, mitigating the scarcity of experimental datasets and enabling the creation of large representative training sets. Convolutional neural networks were trained and validated on these synthetic datasets to classify crystallographic structures across multiple scenarios. Our results demonstrate that integrating synthetic 2D XRD patterns with DL facilitates rapid, accurate and automated crystallographic classification, promoting the wider adoption of data-driven approaches in materials science.

Shahnazari, Ayoub [Univ. of Rochester, NY (United ↗

DOE OSTI2026

Chemical Recycling of Carbon Fiber-Reinforced Nylon Composites

Nylon-based fiber-reinforced composites are widely used in various sectors due to their strength, durability, and lightweight properties. Despite their widespread use, recycling these composites is difficult due to the inability to separate fibers and thermal instability of nylon at high temperatures. Consequently, most nylon composites are landfilled, leading to significant economic loss. Current fiber recovery methods (i.e., pyrolysis) are energetically inefficient and preclude recovery of the matrix. Dissolution methods, such as using hexafluoroisopropanol (HFIP), allow recovery of polymer and fiber but are economically taxing and require extensive safety infrastructure. Herein we report tailored glycolysis of nylon-6 composites, resulting in separated constituent fibers and nylon-6 oligomers. Deconstruction kinetics reveal nylon’s molecular weight reductions from 32,600 to 2000 g/mol, while SEM and tensile testing confirm recovered fiber integrity. In conclusion, this approach offers a pathway to reclaim high-value materials from nylon composites, providing a strategy for the chemical recycling of fiber-reinforced composites.

Zheng, Jackie [Univ. of Tennessee, Knoxville, TN (↗

NASA NTRS1980

A two-temperature model for the flare of 5 September, 1973

A study of the energetics and mass transfer during the X-ray flare on Sept. 5, 1973, using the observations in the objective grating mode of the spectrographic telescope on Skylab is presented. The data are approximately monochromatic images of a small X-ray source which show a continued rise in the emission for several minutes followed by a decline. The observations are analyzed using a two-temperature model to determine the changes in the distribution of emission measure and of the amount of material as a function of temperature. The development of the flare can be divided into three periods comprising evaporation which drives mass into the entire emitting region, cessation of evaporation, and decline in the emission measure.

Little-Marenin, I. R.↗

NASA NTRS1985

Rolling, slip and traction measurements on low modulus materials

Traction and wear tests were performed on six low modulus materials (LMM). Three different traction tests were performed to determine the suitability of the material for use as traction rollers. These were the rolling, slip and endurance traction tests. For each material the combination LMM on LMM and LMM on steel were evaluated. Rolling traction test were conducted to determine the load - velocity limits, the rolling traction coefficient of the materials and to establish the type of failures that would result when loading beyond the limit. It was found that in general a simple constant rolling traction coefficient was enough to describe the results of all the test. The slip traction tests revealed that the peak traction coefficients were considerably higher than for lubricated traction contacts. The endurance traction tests were performed to establish the durability of the LMM under conditions of prolonged traction. Wear measurements were performed during and after the test. Energetic wear rates were determined from the wear measurements conducted in the endurance traction tests. These values show that the roller wear is not severe when reasonable levels of traction are transmitted.

Tevaarwerk, J. L.↗

NASA NTRS2010

Plasma IMS Composition Measurements for Europa and the Other Galilean Moons

NASA and ESA are planning the joint Europa Jupiter System Mission (EJSM) to the Jupiter system with specific emphasis to Europa and Ganymede, respectively. The Japanese Space Agency is also planning an orbiter mission to explore Jupiter's magnetosphere and the Galilean satellites. For NASA's Jupiter Europa Orbiter (JEO) we are developing the 3D Ion Mass Spectrometer (IMS) with two main goals which can also be applied to the other Galilean moons, 1) measure the plasma interaction between Europa and Jupiter's magnetosphere and 2) infer the 4 pi surface composition to trace elemental and significant isotopic levels. The first goal supports the magnetometer (MAG) measurements, primarily directed at detection of Europa's sub-surface ocean, while the second gives information about transfer of material between the Galilean moons, and between the moon surfaces and subsurface layers putatively including oceans. The measurement of the interactions for all the Galilean moons can be used to trace the in situ ion measurements of pickup ions back to either Europa's or Ganymede's surface from the respectively orbiting spacecraft. The IMS instrument, being developed under NASA's Astrobiology Instrument Development Program, would maximally achieve plasma measurement requirements for JEO and EJSM while moving forward our knowledge of Jupiter system composition and source processes to far higher levels than previously envisaged. The composition of the global surfaces of Europa and Ganymede can be inferred from the measurement of ejected neutrals and pick-up ions using at minimum an in situ payload including MAG and IMS also fully capable of meeting Level 1 mission requirements for ocean detection and survey. Elemental and isotopic analysis of potentially extruded oceanic materials at the moon surfaces would further support the ocean objectives. These measurements should be made from a polar orbiting spacecraft about Europa or Ganymede at height 100 km. The ejecta produced by sputtering of the surfaces of Europa and Ganymede has been shown to be representative of the surface composition. Level 2 science on surface geology and composition can then be further enhanced by addition of the following: 3D Ion Neutral Mass Spectrometer (INNS), 3D plasma electron spectrometer (ELS), and hot plasma energetic particle instrument. The measurement approach is to alternate between times measuring pickup ions and times measuring plasma and magnetic field parameters along the spacecraft trajectory. By measuring the pickup ion energy, arrival direction and mass-per-charge, the ion can be traced back along the ejection trajectory to the approximate area of origin if the 3-D electric field and magnetic field are known. In situ observations of plasma flow velocities and vector magnetic fields can be used to determine the local convective electric field (E = -VXB) along the spacecraft trajectory. By combining this information with models of the magnetospheric interaction with Europa, one can generate 3D maps of the electric and magnetic field and compute the trajectories of the pickup ions back to the surface or exospheric points of origin. In the case of Ganymede there is the additional complexity of its own internal dipole magnetic field, while Io's volcanic activity introduces the complexity of a highly structured denser atmosphere. Callisto with its less globally extended exosphere will have a simpler interaction than for Europa (i.e., more like our moon). We will discuss these differences in light of the above proposed technique. Finally, the INNS observations and neutral exosphere models are needed to estimate production rates of pickup ions. The hot plasma measurements are needed to correct for sputtering rates which can be time dependent and electron plasma observations for electron impact ionization rates. Instrument characteristics, field-of-view requirements, modes of operation and effects of radiation on instrument functionality will be discussed.

Sittler, Edward↗

NASA NTRSDate not supplied

Determining Surface Exposure Ages of Regolith Grains in Lunar Core Sample 73002 By Investigating Solar Particle Irradiation Damage

Space weathering causes the surface soils of airless bodies like the Moon to be micro-structurally and chemically altered by exposure to micrometeoroid bombardment and solar wind irradiation. These alterations accumulate in surface grains with continued residence in the uppermost millimeters of regolith. Low energy solar wind ions (largely H+ and He+) produce a layer of radiation damage as they become implanted in grain surfaces. Also present are solar energetic particle (SEP) tracks, which are nanoscale lineations within grain interiors formed by heavy, high-energy ions (mainly Fe group nuclei) penetrating up to millimeters below the surface. Recent work has determined that the width of solar wind-damaged rims on anorthite and olivine, and their respective SEP track densities are correlated with each other and with grain surface exposure age. Core sample 73002, recently released under the Apollo Next Generation Sample Analysis (ANGSA) Program, has provided an opportunity to study material collected from the light mantle formation in the Taurus-Littrow Valley during Apollo 17. The light mantle is thought to have been deposited vial and slide originating from the neighboring South Massif. Spectral analysis of bulk core soils found a plagioclase rich composition, confirming a highlands origin of the formation. Spectral profiles and ferromagnetic resonance (FMR) measurements of bulk soils sampled at cm-intervals from 73002 indicate that regolith up to~9.5 cm in depth have maturity indices consistent with longer durations of surface processing than samples deeper in the core. Thus, this upper ~9 cm layer likely represents the maximum extent of an in-situ reworking zone which may have persisted over 5 to 17million years. Here we present an analysis of grain exposure ages within the in-situ reworking zone of 73002derived from SEP track density measurements via transmission electron microscopy.

J A McFadden↗

DOE OSTI2023

Structural complexity of γ-Al 2 O 3 : The nature of vacancy ordering and the structure of complex antiphase boundaries

The structure of γ-Al2O3 remains largely undetermined despite decades of research. This is due to the high degree of disorder, which poses significant challenges for structural analysis using conventional crystallographic approaches. Herein, we study the structure of γ-Al2O3 with Scanning Transmission Electron Microscopy (STEM) and ab-initio calculations to provide a complete structural description. We show that the microstructure can be understood in terms of two key structural features of nanoscale spinel domains and finite thickness segments termed as complex antiphase boundaries (cAPB) that provide the domain interconnectivity. The spinel domains have a distinctive preference for vacancy ordering, which can be rationalized in terms of a structure with a stacking disorder. Tetragonal P4 1 2 1 2 or monoclinic P2 1 models, all based on the identical motif, can be considered as representative ordered forms. Individual spinel domains are interconnected via cAPBs, which adopt a distinct non-spinel bonding environment of δ-Al 2 O 3 . The most common cAPB consists of a single delta motif with thickness of just 0.6 nm on (001), with the resulting displacement a/4 [101]. Remarkably, the cAPBs are shown to energetically stabilize the spinel domains of γ-Al 2 O 3 explaining their high abundance. We demonstrate how the tetragonal distortions naturally arise in this intricate microstructure and place the proposed model in the context of phase transformations to high temperature transition aluminas.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Phonon-mediated lipid raft formation in biological membranes

Short-wavelength collective molecular motions, also known as phonons, have recently attracted much interest in revealing dynamic properties of biological membranes through the use of neutron and x-ray scattering, infrared and Raman spectroscopies, and molecular dynamics simulations. Experimentally detecting unique vibrational patterns such as, shear phonon excitations, viscoelastic crossovers, transverse acoustic phonon gaps, and continuous and truncated optical phonon modes in cellular membranes, to name a few, has proven non-trivial. Here, we review recent advances in liquid thermodynamics that have resulted in the development of the phonon theory of 1 liquids. The theory has important predictions regarding the shear vibrational spectra of fluids, namely the emergence of viscoelastic crossovers and transverse acoustic phonon gaps. Furthermore, we show that these vibrational patterns are common in soft (non-crystalline) materials, including, but not limited to liquids, colloids, liquid crystals (mesogens), block copolymers, and biological membranes. The existence of viscoelastic crossovers and acoustic phonon gaps define the self-diffusion properties of cellular membranes and provide a molecular picture of the transient nature of lipid rafts.1 Importantly, the timescales (picoseconds) for the formation and dissolution of transient lipid rafts match the lifetime of the formation and breakdown of interfacial water hydrogen bonds. Apart from acoustic propagating phonon modes, biological membranes can also support more energetic non-propagating optical phonon excitations, also known as standing waves or breathing modes. Importantly, optical phonons can be truncated due to the existence of finite size nanodomains made up of strongly correlated lipid-cholesterol molecular pairs. These strongly coupled molecular pairs can serve as nucleation centers for the formation of stable rafts at larger length scales, due to correlations of spontaneous fluctuations (Onsager’s regression hypothesis). Finally and importantly, molecular level viscoelastic crossovers, acoustic phonon gaps, and continuous and truncated optical phonon modes may offer insights as to how lipid-lipid and lipid-protein interactions enable biological function.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Intergranular precipitation-enhanced wetting and phase transformation in an Al0.4CoCrFeNi high-entropy alloy exposed to lead-bismuth eutectic

We report after exposure to oxygen-poor (10 -13 –10 -14 wt%) liquid lead-bismuth eutectic (LBE) at 500 °C for 500 h, LBE penetrates more than one order of magnitude deeper in an FCC Al 0.4 CoCrFeNi high-entropy alloy (HEA) decorated with a network of BCC (Ni, Al)-rich intergranular (IG) precipitates than in a single-phase, FCC Al 0.3 CoCrFeNi HEA without the IG precipitate network. This deterioration of corrosion resistance is attributed to the energetic nature of the BCC/FCC interphase boundaries (IBs) and resultant IB wetting. The LBE ingress film selectively leaches nickel located at those low-indexed crystalline planes, resulting in phase transformation from FCC to BCC structure.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Heterophase fcc-2H-fcc gold nanorods

The crystal phase-based heterostructures of noble metal nanomaterials are of great research interest for various applications, such as plasmonics and catalysis. However, the synthesis of unusual crystal phases of noble metals still remains a great challenge, making the construction of heterophase noble metal nanostructures difficult. Here, we report a one-pot wet-chemical synthesis of well-defined heterophase fcc-2H-fcc gold nanorods (fcc: face-centred cubic; 2H: hexagonal close-packed with stacking sequence of "AB") at mild conditions. Single particle-level experiments and theoretical investigations reveal that the heterophase gold nanorods demonstrate a distinct optical property compared to that of the conventional fcc gold nanorods. Moreover, the heterophase gold nanorods possess superior electrocatalytic activity for the carbon dioxide reduction reaction over their fcc counterparts under ambient conditions. First-principles calculations suggest that the boosted catalytic performance stems from the energetically favourable adsorption of reaction intermediates, endowed by the unique heterophase characteristic of gold nanorods.

36 MATERIALS SCIENCE↗