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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A density functional theory and neutron diffraction study of the ambient condition properties of sub-stoichiometric yttrium hydride

Several mechanical and thermophysical properties are required as a function of non-stoichiometry for the successful implementation of YH 2-x for nuclear reactor moderator applications. Density functional theory calculations, in combination with neutron diffraction experiments, were used to study the structural and mechanical properties of YH 2-x . Point defect analysis indicated H occupation primarily at the tetrahedral site within an fcc Y sub-lattice, confirming a fluorite YH 2 structure. The small positive formation energy for H vacancies under Y-rich conditions predicted that hypo-stoichiometry is accommodated by Y+YH 2 at ambient conditions and by H vacancies in the YH 2-x single phase that is relevant to high temperatures. Neutron diffraction studies were used to confirm both the occupation of H on tetrahedral sites and the near-stoichiometric composition of the hydride phase in the two-phase Y+YH 2 region of the phase diagram that dominates at room temperature. Energy minimized special-quasirandom-structures of H vacancies were used to calculate lattice parameters, elastic constants, and several other properties as a function of composition for the single phase YH 2-x . The lattice parameter of YH 2-x decreased by only 0.004 Å with increasing H/Y for the range 1.31 ≤ H / Y ≤ 2.0 indicating a negligible effect on lattice parameters due to vacancy formation. In the two-phase region, however, calculations predicted the density of z Y + ( 1 - z ) Y H 2 - x to increase with decreasing H/Y at lower temperatures due to the increased fraction of high-density Y metal. Additionally, for the high temperature single phase, decreasing H/Y reduced the density as a consequence of the lattice expansion associated with vacancy formation. All elastic constants and moduli increased with increasing hydrogen content in single-phase YH 2-x .

36 MATERIALS SCIENCE↗
DOE OSTI2025

Substituent size versus metal binding of inhibitors with variants of influenza endonuclease

The influenza virus causes a significant burden of illness each year. Although vaccination is the most effective method to prevent seasonal influenza infection, viral escape mechanisms make vaccine composition difficult to predict. Antivirals are crucial for decreasing rates of morbidity and mortality from influenza viral infection. The newest anti-influenza drugs target the RNA-dependent RNA polymerase acidic N-terminal (PA N ) endonuclease, a critical component of influenza viral replication machinery. This study examines the structure of inhibitors of PAN that utilize a hydroxypyridinone-based metal-binding pharmacophore (MBP). Specifically, this report explores how the size of substituent groups impacts the binding conformation and affinity of a series of compounds against both wild-type (WT) and resistance mutant strains, I38T and E23K. Co-crystal structures revealed that the distance between compounds and enzyme residue 38 was conserved to maintain strong interactions, resulting in deviations from ideal coordination geometries at the active site metal centers. This suggests the interactions with residue 38 with each compound is important and can impact inhibitor potency as a consequence of distortions in the metal binding geometry of the compounds.

Endonuclease↗
DOE OSTI2025

Charge Disproportionation at Twisted SrTiO 3 Bilayer Interface Driven by Local Atomic Registry

The interplay of lattice, orbital, and charge degrees of freedom in complex oxide materials has hosted a plethora of exotic quantum phases and physical properties. Recent advances in the synthesis of freestanding complex oxide membranes and twisted heterostructures assembled from membranes provide diverse opportunities for discovery using moiré design with local lattice control. To this end, we designed moiré crystals at the coincidence site lattice condition, providing commensurate structure within the moiré supercell arising from the multiatom complex oxide unit cell. We fabricated such twisted bilayers from freestanding SrTiO 3 membranes and used depth-sectioning-based electron microscopic methods to investigate ordered charge states at the moiré interface. By selectively imaging SrTiO 3 atomic planes at different depths through the bilayer, we clearly resolved the moiré periodic structure at the twisted interface and found that it exhibits lattice-dependent charge disproportionation in the local atomic registry within the moiré supercell. Density functional modeling of the twisted oxide interface predicts that these moiré phenomena are accompanied by a two-dimensional flat band that can drive exceptional electronic phases. Our work provides a robust strategy for controlling moiré periodicity in twisted oxides and paves pathways to exploit the extraordinary functionalities via moiré lattice-driven charge-orbital correlation.

charge disproportionation↗
DOE OSTI2021

Pseudoelastic deformation in Mo-based refractory multi-principal element alloys

Phase diagrams supported by density functional theory methods can be crucial for designing high-entropy alloys that are subset of multi-principal-element alloys. We present phase and property analysis of quinary (MoW) x Zr y (TaTi) 1-x-y refractory high-entropy alloys from combined Calculation of Phase Diagram (CALPHAD) and density-functional theory results, supplemented by molecular dynamics simulations. Both CALPHAD and density-functional theory analysis of phase stability indicates a Mo-W-rich region of this quinary has a stable single-phase body-centered-cubic structure. We report first quinary composition from Mo-W-Ta-Ti-Zr family of alloy with pseudo-elastic behavior, i.e., hysteresis in stress-strain. Our analysis shows that only Mo-W-rich compositions of Mo-W-Ta-Ti-Zr, i.e., Mo+W, show reproducible hysteresis in stress-strain responsible for pseudo-elastic behavior. The (MoW) 85 Zr 7.5 (TaTi) 7.5 was down-selected based on temperature-dependent phase diagram analysis and molecular dynamics simulations predicted elastic behavior that reveals twinning-assisted pseudoelastic behavior. While mostly unexplored in body-centered-cubic crystals, twinning is a fundamental deformation mechanism that competes against dislocation slip in crystalline solids. Furthermore, this alloy shows identical cyclic deformation characteristics during uniaxial < 100 > loading, i.e., the pseudoelasticity is isotropic in loading direction. Additionally, a temperature increase from 77 to 1,500 K enhances the elastic strain recovery in load-unload cycles, offering possibly control to tune the pseudoelastic behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Computational and Experimental Determination of the Properties, Structure, and Stability of Peptoid Nanosheets and Nanotubes

Peptoids (N-substituted glycines) are a group of highly controllable peptidomimetic polymers. Amphiphilic diblock peptoids have been engineered to assemble crystalline nanospheres, nanofibrils, nanosheets, and nanotubes with biochemical, biomedical, and bioengineering applications. The mechanical properties of peptoid nanoaggregates and their relationship to the emergent self-assembled morphologies have been relatively unexplored and are critical for the rational design of peptoid nanomaterials. In this work, we consider a family of amphiphilic diblock peptoids consisting of a prototypical tube-former (Nbrpm6Nc6, a NH 2 -capped hydrophobic block of six N-((4-bromophenyl)methyl)glycine residues conjugated to a polar NH 3 (CH 2 ) 5 CO tail), a prototypical sheet-former (Nbrpe6Nc6, where the hydrophobic block comprises six N-((4-bromophenyl)ethyl)glycine residues), and an intermediate sequence that forms mixed structures ((NbrpeNbrpm)3Nc6). We combine all-atom molecular dynamics simulations and atomic force microscopy to determine the mechanical properties of the self-assembled 2D crystalline nanosheets and relate these properties to the observed self-assembled morphologies. We find good agreement between our computational predictions and experimental measurements of Young’s modulus of crystalline nanosheets. A computational analysis of the bending modulus along the two axes of the planar crystalline nanosheets reveals bending to be more favorable along the axis in which the peptoids stack by interdigitation of the side chains compared to that in which they form columnar crystals with π-stacked side chains. Here, we construct molecular models of nanotubes of the Nbrpm6Nc6 tube-forming peptoid and predict a stability optimum in good agreement with experimental measurements. A theoretical model of nanotube stability suggests that this optimum is a free energy minimum corresponding to a “Goldilocks” tube radius at which capillary wave fluctuations in the tube wall are minimized.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Superheating gold beyond the predicted entropy catastrophe threshold

In their landmark study, Fecht and Johnson unveiled a phenomenon that they termed the ‘entropy catastrophe’, a critical point where the entropy of superheated crystals equates to that of their liquid counterparts. This point marks the uppermost stability boundary for solids at temperatures typically around three times their melting point. Despite the theoretical prediction of this ultimate stability threshold, its practical exploration has been prevented by numerous intermediate destabilizing events, colloquially known as a hierarchy of catastrophes, which occur at far lower temperatures. Here we experimentally test this limit under ultrafast heating conditions, directly tracking the lattice temperature by using high-resolution inelastic X-ray scattering. Our gold samples are heated to temperatures over 14 times their melting point while retaining their crystalline structure, far surpassing the predicted threshold and suggesting a substantially higher or potentially no limit for superheating. We point to the inability of our samples to expand on these very short timescales as an important difference from previous estimates. These observations provide insights into the dynamics of melting under extreme conditions.

Laser-produced plasmas↗
DOE OSTI2025

Polarization-dependent resonant inelastic x-ray scattering of β-Ga2O3: An experimental and computational study

The bulk electronic structure of β-Ga2O3 single crystals was investigated using oxygen K-edge x-ray emission and absorption spectroscopy as well as resonant inelastic soft x-ray scattering. Spectra were obtained for different orientations of the crystal planes with respect to the polarization vector of the incident x-ray beam. The spectra are analyzed with calculations based on density functional theory and using the Bethe–Salpeter equation in the ocean code to take the core–hole interaction into account. These calculations correctly capture all the main features in the experimental spectra, demonstrating the potential of the approach to predict the electronic properties of similar compounds. We find a pronounced anisotropy as a function of the excitation polarization vector and significant differences in the spectral contributions from the inequivalent oxygen atoms of β-Ga2O3.

Pyatenko, Elizaveta↗
NASA NTRS1987

Determining structural performance

An overview is given of the methods and concepts developed to enhance and predict structural dynamic characteristics of advanced aeropropulsion systems. Aeroelasticity, Vibration Control, Dynamic Systems, and Computational Structural Methods are four disciplines that make up the research program at NASA/Lewis Research Center. The Aeroelasticity program develops analytical and experimental methods to minimize flutter and forced vibration of aerospace propulsion systems. Both frequency domain and time domain methods have been developed for applications on the turbofan, turbopump, and advanced turboprop. To improve life and performance, the Vibration Control program conceives, analyzes, develops, and demonstrates new methods to control vibrations in aerospace systems. Active and passive vibration control is accomplished with electromagnetic dampers, magnetic bearings, and piezoelectric crystals to control rotor vibrations. The Dynamic Systems program analyzes and verifies the dynamics of interacting systems, as well as develops concepts and methods for high-temperature dynamic seals. The Computational Structural Methods program uses computer science to improve solutions of structural problems.

Ernst, Michael A.↗
DOE OSTI2022

Thermal Neutron Scattering Law for Beryllium Hydride and Critical Mass Calculations

The thermal neutron scattering law (TSL) for crystalline beryllium hydride (BeH 2 ) is developed from first-principles ab initio lattice dynamics calculations and the impact of neutron thermalization in this material on critical mass is estimated. BeH 2 has a body-centered orthorhombic crystal structure with 12 molecules per unit cell and a theoretical density of 0.755 g/cm 3 . The vibrational (phonon) densities of states for H and Be bound in BeH 2 are determined using VASP density functional theory and PHONON lattice dynamics calculations. The TSLs for H bound in BeH 2 , H(BeH 2 ), and Be bound in BeH 2 , Be(BeH 2 ), are then evaluated in the incoherent approximation from the calculated H and Be partial phonon density of states using FLASSH. Finally, critical mass as a function of 235 U loading density for bare and reflected BeH 2 moderated spheres is predicted from MC21 Monte Carlo neutron transport calculations using ENDF/B-VIII.0 cross sections and the H(BeH 2 ) and Be(BeH 2 ) TSL evaluations. Comparisons are made to water (H 2 O), polyethylene (CH 2 ), and beryllium oxide (BeO) as moderators. These critical mass predictions are a refinement upon the prior work by Rao and Srinivasan that neglected thermal neutron scattering effects. The minimum critical mass of a BeH 2 moderated assembly is estimated to be 0.207 kg 235 U for a 0.20 m thick BeO reflected sphere and 0.178 kg 235 U for a 0.40 m thick BeO reflected sphere.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Identification of mechanisms driving heterogeneous void growth in ductile aluminum

Void growth plays a central role in ductile fracture, yet the specific mechanisms that control this remain obscure. Classical models, such as those proposed by Rice and Tracey in 1969, are able to capture average rates of void growth, but cannot capture the heterogeneity of individual void growth. Building on recent work, the present study employs laboratory-based diffraction contrast tomography and in-situ x-ray computed tomography to investigate the effect of grain structure and other microstructural factors on void growth in an Al-2219 alloy. Crystal plasticity finite element (CP-FE) modeling is used alongside experimental data to evaluate the contributions of local mechanical states, grain orientation, grain size, and neighboring microstructural features. No strong linear relationships are found with any of the considered descriptors and void growth rate. Potential complex nonlinear relationships are explored with the use of a random forest regression model, which identifies initial void volume, void aspect ratio, local normal stress state, local shear stress state, and local equivalent plastic strain (EQPS) as features that most improve void growth rate predictions. The combination of these analyses suggests that these features should be prioritized to improve models of void growth.

Diffraction contrast tomography (DCT)↗
NASA NTRS1990

Determining structural performance

An overview of the methods and concepts developed to enhance and predict structural dynamic characteristics of advanced aeropropulsion systems is presented. Aeroelasticity, vibration control, dynamic systems, and computational structural methods are four disciplines that make up the structural dynamic effort at LeRC. The aeroelasticity program develops analytical and experimental methods for minimizing flutter and forced vibration of aerospace propulsion systems. Both frequency domain and time domain methods were developed for applications on the turbofan, turbopump, and advanced turboprop. In order to improve life and performance, the vibration control program conceives, analyzes, develops, and demonstrates new methods for controlling vibrations in aerospace systems. Active and passive vibration control is accomplished with electromagnetic dampers, magnetic bearings, and piezoelectric crystals to control rotor vibrations. The dynamic systems program analyzes and verifies the dynamics of interacting systems, as well as develops concepts and methods for high-temperature dynamic seals. Work in this field involves the analysis and parametric identification of large, nonlinear, damped, stochastic systems. The computational structural methods program exploits modern computer science as an aid to the solutions of structural problems.

Ernst, Michael A.↗
NASA NTRS2005

Extracting trends from two decades of microgravity macromolecular crystallization history

Since the 1980s hundreds of macromolecular crystal growth experiments have been performed in the reduced acceleration environment of an orbiting spacecraft. Significant enhancements in structural knowledge have resulted from X-ray diffraction of the crystals grown. Similarly, many samples have shown no improvement or degradation in comparison to those grown on the ground. A complex series of interrelated factors affect these experiments and by building a comprehensive archive of the results it was aimed to identify factors that result in success and those that result in failure. Specifically, it was found that dedicated microgravity missions increase the chance of success when compared with those where crystallization took place as a parasitic aspect of the mission. It was also found that the chance of success could not be predicted based on any discernible property of the macromolecule available to us.

Review↗
DOE OSTI2023

Accelerated fission rate irradiation design, pre-irradiation characterization, and adaptation of conventional PIE methods for U-10Mo and U-17Mo

Metallic U alloys have high U density and thermal conductivity and thus have been explored since the beginning of nuclear power research. Alloys of U with modest amounts of Mo, such as U-10 wt % Mo (U-10Mo), are of particular interest because the γ-U crystal structure in this alloying addition shows prolonged stability in reactor service. Historically, radiation data on U-10Mo fuels were collected in Na fast reactors or lower temperature research reactor conditions, but little is known about irradiation behavior, particularly swelling and creep, at irradiation temperatures between 250 and 500°C. This work discusses the methodology and pre-irradiation characterization results from a U-Mo irradiation campaign performed in the High Flux Isotope Reactor at Oak Ridge National Laboratory. U-10Mo and U-17Mo samples irradiations are being completed at temperatures ranging from 250 to 500°C to three targeted fission densities between 2 × 10 20 and 1.5 × 10 21 fissions per cubic centimeter. Swelling measurement of the specimen sizes studied here required development and assessment of new methods for volume determination before and after irradiation. Laser profilometry and X-ray computation tomography (XCT) were used to provide preirradiation characterization of samples to determine the error and applicability of each to determine swelling following irradiation. These outcomes are contextualized through use of BISON simulations performed to assess the predicted expansion of U-Mo fuels subjected to the irradiation conditions of this work. Use of existing BISON fuel performance models predicted a maximum of 7% swelling under the irradiation conditions of this study. Pre-irradiation characterization revealed the as-cast U-Mo fuel samples were uniformly large-grained fully cubic U crystals with small U-C/N bearing precipitates and pores distributed throughout. Samples were found to contain a bulk porosity between .4 and 3% because of the casting process. Local porosity in areas far from large, interconnected pores was found by Slice-and-View to be under .2%. Nanometer-sized precipitates rich in C and N were identified in all samples, likely because of impurities during the fabrication process. Dendritic bands were also observed throughout the samples. These bands were characterized by variable Mo content that deviated from the overall Mo content by 2–3 wt %. No other microstructural features were correlated to these bands. Mechanical properties were found to be slightly strengthened compared to literature reports of bulk U-Mo fuels due to the nano-scale precipitates throughout the sample.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Strain and crystallographic identification of the helically concaved gap surfaces of chiral nanoparticles

Identifying the three-dimensional (3D) crystal plane and strain-field distributions of nanocrystals is essential for optical, catalytic, and electronic applications. However, it remains a challenge to image concave surfaces of nanoparticles. Here, we develop a methodology for visualizing the 3D information of chiral gold nanoparticles ≈ 200 nm in size with concave gap structures by Bragg coherent X-ray diffraction imaging. The distribution of the high-Miller-index planes constituting the concave chiral gap is precisely determined. The highly strained region adjacent to the chiral gaps is resolved, which was correlated to the 432-symmetric morphology of the nanoparticles and its corresponding plasmonic properties are numerically predicted from the atomically defined structures. This approach can serve as a comprehensive characterization platform for visualizing the 3D crystallographic and strain distributions of nanoparticles with a few hundred nanometers, especially for applications where structural complexity and local heterogeneity are major determinants, as exemplified in plasmonics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Flexocaloric effect in superelastic materials

We present a combined theoretical–experimental study of flexocaloric effects in superelastic materials exhibiting structural transitions. We study a Ginzburg–Landau model combined with a vibrational model for a beam near a ferroelastic transition loaded with a three-point bending setup. We also perform experiments on a Cu–Al–Ni single crystal undergoing a martensitic transition. We measure bent beam profiles, vertical force vs vertical deflection during a slow isothermal process, time evolution of the bending and unbending amplitudes, and the evolution of temperature profiles. We also compute the evolution of heat source and heat sink profiles. Finally, we study the location of acoustic emission events during the bending/unbending experiment. Our observations are consistent with the model predictions and allow us to identify the main physical parameters relevant for flexocaloric applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Zero-point motion of liquid and solid hydrogen

We present an inelastic neutron scattering study of liquid and solid hydrogen carried out using the wide Angular Range Chopper Spectrometer at Oak Ridge National Laboratory. From the observed dynamic structure factor, we obtained empirical estimates of the molecular mean-squared displacement and average translational kinetic energy. Here we find that the former quantity increases with temperature, indicating that a combination of thermal and quantum effects is important near the liquid-solid phase transition, contrary to previous measurements. We also find that the kinetic energy drops dramatically on melting of the crystals, a consequence of the large increase in molar volume together with the Heisenberg indeterminacy principle. Our results are compared with quantum Monte Carlo simulations based on different model potentials. In general, there is good agreement between our findings and theoretical predictions based on the Silvera-Goldman and Buck potentials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗