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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 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Adaptively remeshed multiphysical modeling of resistance forge welding with experimental validation of residual stress fields and measurement processes

Welding processes used in the production of pressure vessels impart residual stresses in the manufactured component. Computational modeling is critical to predicting these residual stress fields and understanding how they interact with notches and flaws to impact pressure vessel durability. Here, in this work, we present a finite element model for a resistance forge weld and validate it using laboratory measurements. Extensive microstructural changes, near-melt temperatures, and large localized deformations along the weld interface pose significant challenges to Lagrangian finite element modeling. The proposed modeling approach overcomes these roadblocks in order to provide a high-fidelity simulation that can predict the residual stress state in the manufactured pressure vessel; a rich microstructural constitutive model accounts for material recrystallization dynamics, a frictional-to-tied contact model is coordinated with the constitutive model to represent interfacial bonding, and adaptive remeshing is employed to alleviate severe mesh distortion. An interrupted-weld approach is applied to the simulation to facilitate comparison to displacement measures. Several techniques are employed for residual stress measurement in order to validate the finite element model: neutron diffraction, the contour method, and the slitting method. Model-measurement comparisons are supplemented with detailed simulations that reflect the configurations of the residual-stress measurement processes themselves. The model results show general agreement with experimental measurements, and we observe some similarities in the features around the weld region. Factors that contribute to model-measurement differences are identified. Finally, we conclude with some discussion of the model development and residual stress measurement strategies, including how to best leverage the efforts put forth here for other weld problems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modification of magnetic ground state in Tb 2 Ni 0.90 Si 2.94 by thermal annealing

In this work, we have investigated the thermal annealing effect on the physical properties of an AlB 2 -type ternary intermetallic compound, Tb 2 Ni 0.90 Si 2.94 , that undergoes spin freezing behaviour coexisting with spatially limited antiferromagnetic phase below 9.9 K in as-cast form. Thermal annealing effect is found to result in considerable changes in the magnetic ground state properties of the system. Though only one magnetic transition around 9.9 K is observed for as-cast compound, the annealed sample exhibits two distinct magnetic transitions; one around T N ~ 13.5 K and another around T f ~ 4 K. The magnetization measurements and zero field neutron diffraction study reveal that the high temperature transition is antiferromagnetic type, though of limited correlation length, while the low temperature transition corresponds to spin freezing behaviour. The ac susceptibility and heat capacity studies also confirm the existence of frustrated cluster glass state at lower temperature than the antiferromagnetic ordering temperature. Additionally, ac susceptibility data exhibits signature of an additional peak in the even lower temperature region (at 2.2 K for zero frequency) that tends to shift in opposite direction with frequency in contrast to that observed for conventional glassy transitions. The change in intrinsic local structural disorder of Ni and Si ions associated with annealing has been argued to be responsible for the different magnetic behaviour in as-cast and annealed samples.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Machine learning magnetism classifiers from atomic coordinates

The determination of magnetic structure poses a long-standing challenge in condensed matter physics and materials science. Experimental techniques such as neutron diffraction are resource-limited and require complex structure refinement protocols, while computational approaches such as first-principles density functional theory (DFT) need additional semi-empirical correction, and reliable prediction is still largely limited to collinear magnetism. Here, we present a machine learning model that aims to classify the magnetic structure by inputting atomic coordinates containing transition metal and rare earth elements. By building a Euclidean equivariant neural network that preserves the crystallographic symmetry, the magnetic structure (ferromagnetic, antiferromagnetic, and nonmagnetic) and magnetic propagation vector (zero or non-zero) can be predicted with an average accuracy of 77.8% and 73.6%. In particular, a 91% accuracy is reached when predicting no magnetic ordering even if the structure contains magneticelement(s). Ourworkrepresents onestepforwardtosolvingthegrand challenge of full magnetic structure determination.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Thermophysical properties of high-density, sintered monoliths of yttrium dihydride in the range 373–773 K

Yttrium dihydride is a promising nuclear reactor moderator for high-temperature, thermal micro-reactors due to its ability to retain hydrogen to high temperatures while having a relatively low impact on neutron economy. However, it is difficult to fabricate yttrium dihydride in high-density, near net-shape monoliths for moderator applications due to challenges associated with the hydrogen absorption process. Here, high-density monoliths of yttrium dihydride were prepared by powder metallurgical methods. The lattice strain and thermal expansion coefficient were measured using neutron diffraction of powders of directly-hydrided yttrium, while the molar heat capacity and thermal diffusivity of sintered yttrium dihydride were measured using differential scanning calorimetry (DSC) and laser flash analysis (LFA), respectively. The molar heat capacity of yttrium dihydride was also calculated using density functional theory (DFT) for comparison. These parameters were used to then calculate the thermal conductivity and resistivity of yttrium dihydride as a function of temperature. The thermophysical properties of materials produced by both methods were observed to be consistent with the values from literature for yttrium dihydride. Due to the novelty of producing yttrium dihydride by powder metallurgical methods, this result indicated that the sintered monoliths were of high quality and that powder metallurgy is a viable method for large-scale production of yttrium dihydride monoliths for nuclear reactor moderator applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Unraveling peculiar magnetism and band topology in Mn 3 Sb

Magnetic, pseudogap, topological, magnetostructural, and elastic behaviors of Mn 3 Sb have been unraveled. The ferrimagnetism (FIM) is described by localized and delocalized electron magnetism resulting in different magnetic moments on Mn atoms, confirming the neutron diffraction data. The identified magnetostructural properties are due to the non-equivalent Mn atoms in its lowest symmetry structure. The electronic structure is also unique due to variable valance states of Mn atoms. The magnetic moment (4.10 μB) of non-equivalent Mn1 atom is antiparallely aligned with the magnetic moments (2.34 μB) of Mn 2 and Mn 3 atoms. The estimated Curie temperature, TC, is higher than the room temperature, which may have above the room temperature applications in spintronic devices. The band structure and density of states (DOS) show the characteristics of band topology (opening of a gap in Dirac-like band features) and pseudo-gap, respectively, around the Fermi level. While expanding the unit cell, the tetragonal FIM ground state transforms to the cubic primitive FIM phase, however, the contraction transforms it to the L1 2 ferromagnetic (FM) phase. The estimated elastic constants, bulk to shear modulus ratio, and elastic anisotropy factor indicate that Mn3Sb exhibits mechanically stable, ductile, and anisotropic behaviors, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

An automated analysis workflow for optimization of force-field parameters using neutron scattering data

Graphical abstract: - Highlights: • An automated workflow to optimize force-field parameters. • Used the workflow to optimize force-field parameter for a system containing nanodiamond and tRNA. • The mechanism relies on molecular dynamics simulation and neutron scattering experimental data. • The workflow can be generalized to any other experimental and simulation techniques. - Abstract: Large-scale simulations and data analysis are often required to explain neutron scattering experiments to establish a connection between the fundamental physics at the nanoscale and data probed by neutrons. However, to perform simulations at experimental conditions it is critical to use correct force-field (FF) parameters which are unfortunately not available for most complex experimental systems. In this work, we have developed a workflow optimization technique to provide optimized FF parameters by comparing molecular dynamics (MD) to neutron scattering data. We describe the workflow in detail by using an example system consisting of tRNA and hydrophilic nanodiamonds in a deuterated water (D{sub 2}O) environment. Quasi-elastic neutron scattering (QENS) data show a faster motion of the tRNA in the presence of nanodiamond than without the ND. To compare the QENS and MD results quantitatively, a proper choice of FF parameters is necessary. We use an efficient workflow to optimize the FF parameters between the hydrophilic nanodiamond and water by comparing to the QENS data. Our results show that we can obtain accurate FF parameters by using this technique. The workflow can be generalized to other types of neutron data for FF optimization, such as vibrational spectroscopy and spin echo.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Floating zone growth of α-Na 0.90 MnO 2 single crystals

Here, single crystal growth of α-Na x MnO 2 (x=0.90) is reported via the floating zone technique. The conditions required for stable growth and intergrowth-free crystals are described along with the results of trials under alternate growth atmospheres. Chemical and structural characterizations of the resulting α-Na 0.90 MnO 2 crystals are performed using ICP-AES NMR, XANES, XPS, and neutron diffraction measurements. As a layered transition metal oxide with large ionic mobility and strong correlation effects, α-Na x MnO 2 is of interest to many communities, and the implications of large volume, high purity, single crystal growth are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Non-congruence of high-temperature mechanical and structural behaviors of LaCoO 3 based perovskites

Our paper presents the mechanical behavior of LaCoO 3 and La 0.8 Ca 0.2 CoO3 ceramics under four-point bending in which the two cobaltites are subjected to a low stress of ~8 MPa at temperatures ranging from room temperature to 1000 °C. Unexpected stiffening is observed in pure LaCoO 3 in the 700–900 °C temperature range, leading to a significant increase in the measured Young’s modulus, whereas La 0.8 Ca 0.2 CoO 3 exhibits softening from 100 °C to 1000 °C, as expected for most materials upon heating. we use neutron diffraction, X-ray diffraction and micro-Raman spectroscopy to study the crystal structure of the two materials in the RT–1000 °C temperature range. Despite a detailed study, there is no conclusive evidence to explain the stiffening behavior observed in pure LaCoO 3 as opposed to the softening behavior in La 0.8 Ca 0.2 CoO 3 at high temperatures (above 500 °C).

36 MATERIALS SCIENCE↗
DOE OSTI2018

Magnetic properties of superparamagnetic, nanocrystalline cobalt ferrite thin films deposited at low temperature

Bulk cobalt ferrite, being a hard ferrite, shows high magnetization, high resistivity and high coercivity. If thin films of cobalt ferrite can be deposited at a low enough temperature and if its coercivity can be reduced, cobalt ferrite will make a very good candidate for use as a magnetic core of an integrated inductor in RF-CMOS ICs. Though polycrystalline and epitaxial thin films of cobalt ferrite have been made by various techniques, there are no reports of thin films of superparamagnetic cobalt ferrite. In this work, nanocrystalline cobalt ferrite thin films, which are superparamagnetic as deposited, have been prepared in the solution medium at ~190 °C, using microwave irradiation. The as-prepared films have a saturation magnetization (M S ) of 401 emu/cc and coercivity (H C ) of 19 Oe at room temperature for a crystallite size of 2 nm. The cobalt ferrite powder obtained as a by-product during the same process has M S of 50 emu/g and H C of 5 Oe at room temperature, making it superparamagnetic. The as-prepared films were annealed in air at 300 °C for 5 min and 10 min. Annealing for 10 min results in an increase in crystallite size to 36 nm, M S increases from 401 emu/cc to 545 emu/cc, and H C increases from 19 Oe to 860 Oe. In conclusion, the change in magnetic properties can be directly associated with change in the crystallite size and degree of crystallographic inversion, as determined by neutron diffraction and deduced from X-ray photoelectron spectroscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Nd ordering, cluster formation, and the origin of negative magnetization in NdMn 0.8 Fe 0.2 O 3+δ

The orthorhombic pseudo-perovskite series NdMn 1-x Fe x O 3+δ has negative magnetization, i.e. magnetization directed opposite to an applied field under certain conditions, for x=0.2 and x=0.25. We have explored the microscopic origin of this phenomenon for x=0.2 by using elastic and inelastic scattering techniques including neutron backscattering, X-ray magnetic circular dichroism at the Mn K and Nd L 2 edges, neutron powder diffraction, and powder inelastic neutron scattering. We find that Nd 3+ ions possess zero field ordered moments of 1.6 μ B per ion at 1.5 K oriented parallel to the Mn moments. Due to the neutron diffraction, there is a freezing of magnetic clusters before the long-range order sets in. The Nd crystal field levels shift with temperature due to a molecular field that is 1.1 meV at 1.5 K. These results are consistent with a magnetic domain/cluster model for the negative magnetization in NdMn 0.8 Fe 0.2 O 3+δ .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Metamagnetism and kinetic arrest in a long-range ferromagnetically ordered multicaloric double perovskite Y 2 CoMnO 6

A systematic magnetic study of the double perovskite oxide Y 2 CoMnO 6 (YCMO) has been performed. A monoclinic P21/n phase of YCMO was synthesized using a sol-gel method. Neutron diffraction (ND) measurements evidence the onset of long-range ferromagnetic (FM) ordering at TC ~ 76 K, which persists down to 5 K. The presence of 25% antisite disorder, estimated from the ND data, leads to the appearance of short-range antiferromagnetic (AFM) interactions. The existence of thermal hysteresis due to competing interactions between FM and AFM phases is observed in the M vs. T measurements. The pinning of magnetic domain walls at the Co/Mn antiphase boundaries results in a metamagnetic-like behavior. The field dependence of thermomagnetic irreversibility and the nature of virgin curves indicate the occurrence of a kinetic arrest phenomenon, which is further verified via cooling and heating of the system in an unequal fields (CHUF) protocol. In full agreement with the ND data, a detailed analysis of critical exponents near the paramagnetic (PM)-FM phase transition also establishes YCMO as a long-range interacting mean-field system. A close examination of the temperature- and field-dependent magnetic entropy change yields an in-depth understanding of coexisting magnetically ordered and disordered phases in YCMO, leading to a comprehensive magnetic phase diagram of this multifunctional double perovskite system.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Crystal and magnetic structure of polar oxide HoCrWO 6

In this study, polar magnetic oxide HoCrWO 6 is synthesized and its crystal structure, magnetic structure, and thermodynamic properties are investigated. HoCrWO 6 forms the polar crystal structure (space group Pna 2 1 (#33)) due to the cation ordering of W 6+ and Cr 3+ . There is an antiferromagnetic transition at T N = 24.5 K along with the magnetic entropy change (~5 J.Kg. –1 K –1 at 70 kOe). Neutron diffraction measurement indicates that both Cr and Ho sublattices are ordered with the moment of 2.32(5)μ B and 8.7(4)μ B at 2 K, respectively. While Cr forms A-type collinear antiferromagnetic (AFM) structure with magnetic moment along the b axis, Ho sublattice orders in a non-coplanar AFM arrangement. A comparison with isostructural DyFeWO 6 and DyCrWO 6 indicates that the magnetic structure of this family of compounds is controlled by the presence or absence of e g electrons in the transition metal sublattice.

42 ENGINEERING↗
DOE OSTI2020

Peculiarities of the phase transformation dynamics in bulk FeRh based alloys from magnetic and structural measurements

We analyze coexistence of antiferromagnetic and ferromagnetic phases in bulk iron-rhodium and its alloys with palladium, Fe 50,4 Rh 49,6 , Fe 49,7 Rh 47,4 Pd 2,9 and Fe 48,3 Rh 46,8 Pd 4,9 , using neutron diffraction, magnetization and scanning Hall probe imaging. Temperature dependencies of the lattice parameters, AFM and FM phase weight fractions, and Fe magnetic moment values were obtained on cooling and heating across the AFM-FM transition. Substantial thermomagnetic hysteresis for the phases’ weight fractions and a relatively narrow one for the unit cell volume has been observed on cooling-heating. Furthermore, a clear dependence of hysteretic behavior on Pd concentration has been traced. Additional direct magnetic measurements of the spatial distribution of the phase transition are acquired using scanning Hall probe microscopy, which reveals the length scale of the phase coexistence and the spatial progression of the transition in the presence of external magnetic field. Also, the magnetic phase diagram has been constructed for a series of Pd-doped FeRh alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Magnetic structure and magnetodielectric behavior of the chiral magnet CoTeMoO 6

We investigate the magnetic structure and magnetodielectric behavior of the chiral magnet CoTeMoO 6 (CTMO) through neutron diffraction, magnetization, and magnetodielectric measurements, complemented by density functional theory (DFT) calculations. Our findings reveal a canted magnetic structure with moments confined to the ab plane, giving rise to weak ferromagnetism under an external magnetic field. Additionally, we observe magnetodielectric coupling that strongly correlates with the magnetic ordering temperature and magnetic structure. Furthermore, these results are discussed in the context of potential mechanisms involving spin-dependent p-d hybridization and spin-phonon coupling.

Canted magnetism↗
DOE OSTI2019

Structure of TeO 2 glass: Results from 2D 125 Te NMR spectroscopy

Despite its chemical simplicity, a definitive description of the structure of TeO 2 glass has remained elusive due to the complexity of the Te-O coordination environment. Here, in this work we probe the Te-O coordination environment in glassy TeO 2 using 2D 125 Te isotropic-anisotropic chemical shift correlation nuclear magnetic resonance (NMR) spectroscopy. The NMR results are consistent with the presence of two Te-O environments in this glass, characterized by their distinct set of 125 Te chemical shift parameters. The dominant environment (~89%) is a distorted trigonal bipyramidal TeO 4 unit, reminiscent of that observed in crystalline γ-TeO 2 . A second, minor (~11%) component can be assigned, on the basis of its chemical shift parameters, to a TeO 3 unit. Lastly, the resulting average coordination number, nTeO, measured by 125 Te NMR (nTeO ≈ 3.9) is higher than its previously reported value obtained using neutron diffraction (nTeO ≈ 3.7).

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structures of fluoride containing aluminosilicate low activity nuclear waste glasses: A molecular dynamics simulations study

Fluorine and other halides commonly exist in nuclear waste forms, and due to their volatile nature, halide retention poses an issue affecting waste loading during vitrification. The compositional effect on fluorine incorporation in aluminosilicate glasses is investigated through molecular dynamics simulations. Oxygen and fluorine coordination numbers around glass former and modifier cations, bond angle distributions, and medium range structure features such as Q n distributions, ring size distributions and neutron diffraction structure factors were calculated. It was found that fluorine has higher preference to bond to Ca 2+ than to Na + , both in the melt and the glass, and there is no Si-F bond formation in the glass but they do exist in the melt. Consequently, CaO for Na 2 O substitution can be an effective way to help fluorine retention without significantly changing the glass chemistry. Furthermore, these results thus provide insights on fluorine incorporation in the aluminosilicate nuclear waste glasses and the strategy on how to improve fluorine retention both in the glass and the melt.

36 MATERIALS SCIENCE↗
DOE OSTI2026

High energy X-ray characterization of the microstructure of PuGa alloy samples at macroscopic depths and non-ambient conditions

High energy (95 keV) X-rays were utilized to characterize the microstructure of eight PuGa alloy samples at room temperature and during cooling to ∼10 K. The samples had different Ga content (nominally 0-3.4 at.%), age, and history. A ninth sample, similarly characterized with neutron diffraction, was included to extend the Ga range to 7 at.%. The samples span the range from single phase α (monoclinic) to δ (face-centered cubic) PuGa, as well as a two-phase α′/δ sample. The crystallographic textures, phase fractions, lattice parameters and dislocation densities of each sample were evaluated through distinct analysis techniques. The textures of the samples were modest. In each case, the dislocation densities were relatively high, comparable to cold worked metals and metals exposed to similar radiation dose. At room temperature, the lattice parameters determined in the predominantly single-phase samples were larger than expected based on the nominal Ga concentration. The observed lattice thermal expansions of the single-phase δ samples to 10 K are self-consistent across the samples and consistent with previous measurements reported in the literature. Significantly larger thermal lattice strain is observed in the δ phase of the two-phase material due to mechanical constraint from the α′ phase, which has a three times larger thermal expansion and is much harder than the δ phase. In conclusion, the results demonstrate the unique value of high-energy X-rays for relatively routine microstructural characterization of Pu alloy samples.

36 MATERIALS SCIENCE↗