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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

INSPIRED: Inelastic neutron scattering prediction for instantaneous results and experimental design

Inelastic neutron scattering (INS) has unique advantages in probing how atoms vibrate and how the vibrations propagate and interact. Such dynamic information is crucial in understanding various material properties, from heat capacity, thermal conductivity, phase transitions, and chemical reactions to more exotic quantum behavior. The analysis and interpretation of the INS spectra often start from a model structure of the sample, followed by a series of calculations to obtain the simulated spectra to compare with experiments. The conventional way to perform such calculations usually requires significant time, computing resources, and specialized expertise. Here, we present a new program named INSPIRED (Inelastic Neutron Scattering Prediction for Instantaneous Results and Experimental Design), which enables users to perform rapid INS simulations in several different ways on their personal computers in just a few clicks, with the crystal structure as the only input file. Specifically, the users can choose a pre-trained symmetry-aware neural network (coupled with an autoencoder) to predict the phonon density of states (DOS), 1D S(E) and 2D S(|Q|,E) spectra for any given structure. One can also choose an existing density functional theory (DFT) calculation from a database (containing over 12,000 crystals), and quickly obtain the simulated INS spectra for single crystals and powders. It is also possible to use pre-trained universal machine learning force fields to relax a given crystal structure, calculate the phonon dispersion and DOS, and, subsequently, the INS spectra. All these functions are implemented with a PyQt graphic user interface. Finally, we expect these new tools will benefit broad user communities and significantly improve the efficiency of experiment design, execution, and data analysis for INS.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Thermodynamic properties of metaschoepite predicted from density functional perturbation theory

Density functional perturbation theory (DFPT) calculations of the thermodynamic properties of metaschoepite, (UO 2 ) 8 0 2 (OH) 12 •10H 2 0, are reported. Using a recently revised crystal structure of metaschoepite, the predicted molar entropy and isobaric heat capacity are overall significantly smaller than previous calculations using an earlier orthorhombic crystal structure model. The present DFPT calculations also show large differences between the thermo-dynamic functions of metaschoepite and schoepite, which might reflect the change in phonon properties upon removal of two H 2 0 molecules per formula unit and alteration of the H-bonded interlayer water network from schoepite to metaschoepite.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Seasonal performance evaluation of zero-superheat active refrigerant charge control for variable-speed heat pumps

Heat pumps account for a significant portion of electricity consumption in buildings, making their energy efficiency a critical area of research. Control optimization is recognized as an effective approach for enhancing the efficiency of building HVAC systems. Specifically, since the efficiency of heat pumps increases with reduced superheat and the optimal refrigerant charge level varies with operating conditions, zero-superheat active charge control is a promising strategy to maximize the system’s COP. However, due to its complexity, this control strategy remains in the research phase and has only been tested under limited operating conditions. This paper proposes a methodology to evaluate the seasonal performance improvement of zero-superheat active charge control across a full range of heating conditions in buildings. The methodology includes the development of an optimal controller that utilizes an accumulator to store excess refrigerant and manages the active charge level at zero superheat through subcooling control, as well as the creation of a detailed physics-based heat pump model. Targeted a 3-ton variable-speed heat pump with R410A refrigerant, we selected ten U.S. cities representing different climate regions for seasonal performance evaluation. Our simulations indicate that, depending on the climate conditions, the optimal control strategy could achieve energy savings ranging from 5.8 % to 8.0 % over the entire heating season. These results suggest that zero-superheat active charge control, combined with coordinated compressor and fan speeds, could substantially improve the energy efficiency of heat pump systems while maintaining the required heating capacity.

Guo, Fangzhou↗
DOE OSTI2024

Hydrothermal solution calorimetry in acidic aqueous solutions and revisiting the standard partial molal thermodynamic properties of Nd 3+ from 25 to 300 °C

The mobility of rare earth elements (REE) can be predicted in aqueous fluids using geochemical modeling but the accuracy of these models strongly depends on the availability of robust thermodynamic properties for the REE aqueous species. The REE 3+ aqua ions are important in the derivation of the formation constants of all the major REE complexes including the chloride, sulfate, and fluoride species which predominate in many hydrothermal-magmatic systems. However, the thermodynamic properties of the REE 3+ aqua ions are still commonly derived from the Helgeson-Kirkham-Flowers (HKF) equation of state parameters tabulated several decades ago. The standard state thermodynamic properties at reference conditions (25 °C and 1bar) and their extrapolations to high temperature need to be verified, if not revised, based on hydrothermal experiments. In this study, the enthalpy of solution was measured for synthetic Nd hydroxide from 25 to 150 ºC to retrieve the standard partial molal thermodynamic properties of Nd 3+ as a function of temperature. The experiments were conducted in aqueous perchloric acid based solutions with starting pH of 2 and varying ionic strength (0.01 to 0.09 mol/kg NaClO 4 ). The standard partial molal enthalpy of formation (Δ f H°) of Nd 3+ derived from the experimental study displays differences of up to 10 kJ/mol compared to the enthalpy values derived from the HKF equation of state in the studied temperature range. These inaccuracies are resolved by adjusting the standard partial molal Gibbs energy of formation (Δ f G°) of Nd 3+ at 25 °C and 1 bar from -672.0 to -679.7 kJ/mol. The heat capacity function (C p °) derived between 25 and 150 ºC can be described by: C p ° = a 0 + a 1 ·T + a 2 ·T -2 , with a 0 = 1256, a 1 = -2.68, a 2 = -55.56·10 6 and T in Kelvin. A set of recommended thermodynamic properties is provided for the Nd 3+ aqua ions and corrections are provided for the chloride and fluoride species to remain internally consistent with the experimentally derived properties. These results allow predicting accurately the solubility of monazite between 25 and 300 ºC. Before these corrections, the properties for the Nd 3+ aqua ions derived from the HKF parameters resulted in up to ~1.5 orders of magnitude lower monazite solubility than determined experimentally. Here, a revision of the REE +3 aqua ions properties is necessary to accurately predict the mobility of REE in hydrothermal acidic solutions.

58 GEOSCIENCES↗
DOE OSTI2021

A note on thermal history kernel for unsteady heat transfer of a spherical particle

When a particle is subjected to an unsteady ambient flow, in terms of either time-dependent relative velocity or time-dependent temperature difference, the net heat transfer from the particle cannot be calculated based on the quasi-steady heat transfer correlation alone. Due to unsteady evolution of the thermal boundary layer, there is also a history contribution to heat transfer. The history contribution to heat transfer is expressed as a convolution integral of past evolution of temperature difference between the particle and the surrounding. While Basset history force and its finite Reynolds number extension have been well studied, similar understanding of unsteady heat transfer and thermal history kernel is lacking. Here, we use existing particle-resolved simulation results to develop a finite Peclet number thermal history kernel, which when used with the convolution integral is demonstrated to accurately predict unsteady heat transfer over a range of Peclet numbers and particle-to-fluid heat capacity ratio.

42 ENGINEERING↗
DOE OSTI2026

Hydrogen release from aqueous based LOHCs: The role of water in the potassium formate/bicarbonate cycle

Here, in this study, we evaluate the chemical and physical properties governing the potential round-trip efficiency of an aqueous formate/bicarbonate cycle for hydrogen storage, with a particular focus on potassium formate as a potential liquid hydrogen carrier. Using thermodynamic parameters, we predict the conversion of formate to bicarbonate across varying temperatures and pressures, revealing that hydrogen release is relatively insensitive to temperature but highly dependent on pressure. Our findings indicate that hydrogen uptake is highly efficient, whereas hydrogen release poses a greater challenge, necessitating detailed optimization to enhance round-trip efficiency. We calculate the solubility limits of bicarbonate salts influenced by the common ion effect to enable the prediction of target conversion ranges that prevent the precipitation of potassium bicarbonate in a reactor. Furthermore, the energy efficiency of hydrogen release was assessed based on the heating requirements of the aqueous solutions. This analysis maximizes the round-trip efficiency by balancing the solubility limits of bicarbonate, the heat capacity of aqueous formate solutions and conversion based on thermodynamic equilibria. Taking these factors into consideration we suggest reaction conditions that could be utilized in a systems analysis to calculate the levelized cost of storage using the bicarbonate/formate cycle at commercial scales.

common ion effect↗
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 OSTI2021

Thermomechanical properties and microstructures of yttrium hydride

Yttrium hydride is an optimal choice for a high-temperature moderator material in advanced thermal neutron spectrum reactors that require small core volumes. However, a complete database of the thermomechanical properties of yttrium hydride is not available yet, although it is much needed to understand and predict the moderator performance during service in reactors. In this paper, we report the properties of unirradiated bulk yttrium hydride as a function of hydrogen concentration—including density, crystal structure, specific heat capacity, thermal diffusivity, thermal conductivity, hardness, elastic/shear moduli, Poisson’s ratio, fracture strength, microstructure, and thermal stability—providing a baseline measurement for the subsequent neutron irradiation response study of yttrium hydride. Furthermore, the recommended empirical treatment of the data is suggested. In addition, other properties (i.e., hydrogen retention, thermal hydrogen migration, and irradiation response) that needs to be investigated are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Borderline first-order magnetic phase transition in AlFe 2 B 2

The thermal evolution of lattice parameters coupled with heat capacity data provide insight into tailorable magnetism-structure attributes in the orthorhombic compound AlFe 2 B 2 that was synthesized with and without small additions of gallium. Temperature-dependent X-ray powder diffraction experiments conducted through the magnetic phase transition reveal that the a- and b-parameters of both samples increase with increasing temperature while the c-parameter decreases. While a weak volumetric thermal expansion is noted over a range of temperatures well below and above the magnetic phase transition, anomalous behavior was observed within the phase transition region itself to reveal a magnetostructural phase transition with borderline first-order character in the Ga-modified sample but of more second-order character in the Ga-free sample. It is established that the nearest-neighbor Fe-Fe interatomic distance within the (ab)-plane plays a dominant role in influencing the magneto-functional response of these compounds. The magnetocaloric properties are discussed in the context of temperature-induced changes of the interatomic bonding that are influenced by the hypothesized presence of iron antisite defects in the AlFe 2 B 2 lattice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Large adiabatic temperature change and magnetic frustration in triangular lattice antiferromagnet Dy 2 IrSi 3

While previous studies reveal that the formation of polycrystalline R 2 TX 3 (R = rare-earth, T = transition metal, X = p-block element) type compounds with T = Ir and Co is not achievable without deliberate introduction of atomic vacancies of Ir/Co and Si, here we report successful synthesis of Dy 2 IrSi 3 with fully stoichiometric ratio of constituent elements. An antiferromagnetic transition is manifested in the compound at 6.6 K where only about 50 % of Dy spins take part, while the rest remain in highly frustrated state due to edge-sharing triangular lattice geometry. The magnetic frustration is conclusively probed through magnetization, heat capacity and magnetocaloric study and the frustration parameter (f = |θ p |/T N , θ p , T N being Curie-Weiss and Néel temperatures, respectively) in this case is as large as ~ 3. An additional cluster-glass type transition at ~2.8 K observed in this system has likely been originated due to this magnetic frustration. The magnetocaloric effect reveals an adiabatic temperature change of ~7.5 K for 70 kOe magnetic field, which is one of the largest values reported in intermetallic compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Transition from an incommensurate spin density wave to a commensurate magnetic order in a triangular lattice compound Ho 2 PdAl 6 Ge 4

Rare-earth (RE) intermetallics on a triangular lattice are promising candidates for generating interesting magnetic phases due to the complex interplay between Ruderman-Kittel-Kasuya-Yoshida (RKKY) interaction and geometrical frustration. Here, in this work, we report the exotic magnetic structure of a layered compound Ho 2 PdAl 6 Ge 4 with triangular lanthanide nets. Magnetization and heat capacity measurements in zero magnetic field reveal two magnetic phase transitions at T N1 = 10.8 K and T N2 = 6.0 K. Neutron powder diffraction demonstrates a commensurate antiferromagnetic phase with k 1 = (0, 0, 1.5) below T N2 . With increasing temperature, another incommensurate vector appears and therefore, the magnetic structure of the intermediate state is identified as an unusual incommensurate spin density wave with two propagation vectors k 1 = (0, 0, 1.5) and k 2 = (0.0492, 0.0492, 1.5). The magnetic moments in the intermediate state rotate continuously and form an unusual S-shaped wave arrangement in the ab plane, sharing similarities with typical cycloid and helix magnetic orders. These results identify Ho 2 PdAl 6 Ge 4 as a candidate for exploring field-induced topological magnetic phases such as skyrmions, opening the way for further investigations on the family of RE 2 PdAl 6 Ge 4 materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Molecular-field-theory fits to magnetic susceptibilities of antiferromagnetic GdCu 2 Si 2 , CuO, LiCrO 2 , and α-CaCr 2 O 4 single crystals below their Néel temperatures

A recently-developed molecular field theory (MFT) has been used to fit single-crystal magnetic susceptibility χ versus temperature T data below the respective antiferromagnetic ordering temperature T N for a variety of collinear and coplanar noncollinear Heisenberg antiferromagnets. The spins in the system are assumed to interact by Heisenberg exchange and to be identical and crystallographically equivalent. The fitting parameters for χ(T ) of collinear antiferromagnets are measurable quantities: the Weiss temperature θ p in the Curie-Weiss law, TN, χ(T N ), and the spin S. For coplanar noncollinear helix and cycloid structures, an additional fitting parameter is the turn angle between layers of ferromagnetically-aligned spins. Here MFT fits to anisotropic χ(T) data from the literature for single crystals of the collinear antiferromagnets GdCu 2 Si 2 and CuO and the noncollinear antiferromagnets LiCrO 2 with a 120° cycloidal structure and α-CaCr 2 O 4 with a 120° helical structure below their respective N´eel temperatures are presented. The MFT fit to the anisotropic χ(T ≤ T N ) data for CuO is poor, whereas the fits to the data for GdCu 2 Si 2 , LiCrO 2 , and α-CaCr 2 O 4 are quite good. The poor fit for CuO is attributed to the influence of strong quantum fluctuations associated with the small Cu spin and the quasi-one-dimensional magnetism that are not taken into account by the MFT. The magnetic contribution to the zero-field heat capacity of the collinear antiferromagnet GdNiGe 3 at T ≤ T N is also fitted by the MFT.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Magnetothermal properties of Ho 1-x Dy x Al 2 (x = 0, 0.05, 0.10, 0.15, 0.25 and 0.50) compounds

Magnetic and magnetocaloric properties of H o 1 - x D y x A l 2 compounds with x = 0 , 0.05 , 0.10 , 0.15 , 0.25 and 0.50 , modelled using a Hamiltonian that includes the exchange interactions between Ho-Dy, Ho-Ho and Dy-Dy ions in addition to the crystalline electric field and the Zeeman effects, have been compared with those determined experimentally. In order to reproduce experimentally observed global ferromagnetic ordering temperatures and spin reorientation transition temperatures as x Dy varies, the exchange interactions between Ho-Dy and Ho-Ho were set as free parameters and adjusted to match the experimental results. We demonstrate that heat capacity of polycrystalline materials in non-zero magnetic fields can be satisfactory reproduced by using the average of multiple magnetic field directions with respect to the crystallographic coordinate system, while reasonably good agreement between experimentally determined and theoretically predicted magnetocaloric effects can be achieved considering an average of only three field directions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Magnetic ordering in GdAuAl 4 Ge 2 and TbAuAl 4 Ge 2 : Layered compounds with triangular lanthanide nets

In this work, we report the synthesis and magnetic properties of GdAuAl 4 Ge 2 and TbAuAl 4 Ge 2 , where temperature and magnetic field dependent magnetization, heat capacity, and electrical resistivity measurements reveal that both compounds exhibit several magnetically ordered states at low temperatures, with evidence for magnetic fluctuations extending into the paramagnetic temperature region. For magnetic fields applied in the ab-plane there is particularly rich behavior, with several ordered state regions that are separated by metamagnetic phase transitions. Despite Gd being an isotropic S-state ion and Tb having an anisotropic J-state, there are similarities in the phase diagrams for the two compounds, suggesting that factors such as the symmetry of the crystalline lattice, which features well separated triangular planes of lanthanide ions, or the Ruderman–Kittel–Kasuya– Yosida interaction control the magnetism. We also point out similarities to other centrosymmetric compounds that host skyrmion lattices such as Gd 2 PdSi 3 , and propose that the LnAuAl 4 Ge 2 family of compounds are of interest as reservoirs for complex magnetism and electronic behaviors.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Study on the magnetothermal properties of the D y 1 - x T b x A l 2 series of compounds

Here, in this work, we developed a theoretical model Hamiltonian, in the mean field approximation, to describe the magnetic and magnetocaloric behavior of the series of compounds Dy 1-x Tb x Al 2 (x = 0.00, 0.15, 0.25, 0.30, 0.35, 0.40 and 0.75). We adjusted the exchange parameters λ DyDy , λ TbTb , and λ DyTb to obtain the spin reorientation temperatures (T SR ) and the critical temperature (T C ) for each compound in the series. The results obtained by the Hamiltonian model agree satisfactorily with the experimental results. The heat capacity curves with and without an applied magnetic field, adiabatic temperature variation and isothermal entropy variation were modeled and compared with the experimental data. As the experimental results show, our model was also able to reproduce the change in the spin reorientation process: a first order spin reorientation transition appears for concentrations x = 0.15, 0.25, 0.30, 0.35, and no spin reorientation transitions after x = 0.40.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Enhancing thermal conductivity of UO 2 with the addition of UB 2 via conventional sintering techniques

We report that uranium dioxide has been the primary fuel type used in light water reactors for more than 40 years and proven to be reliable and robust. However, the Fukushima-Daiichi nuclear accident has motivated new work evaluating fuels with characteristics promoting accident tolerance, including enhanced thermal conductivity. Recently, additives have been investigated to increase thermal conductivity, but research has been largely focused on non-fissile additions. This study investigated the use of fissile additives to not only increase the thermal conductivity but also increase the uranium loading. Uranium diboride was chosen as the additive for this study due to its promising corrosion behavior as well as its significantly higher thermal conductivity at 573 K (25 Wm -1 K -1 ) when compared to UO 2 (7 Wm -1 K -1 ). Uranium diboride powder was fabricated via the arc melting technique and a ball milling process prior to mixing with UO 2 in a 90/10 wt% UO 2 /UB 2 ratio. Green bodies were made using a uniaxial die and subjected to a traditional pressureless sintering technique at 2073 K in argon. Sintered samples were analyzed via laser flash analysis for thermal diffusivity and differential scanning calorimetry for specific heat capacity in order to calculate thermal conductivity. The samples displayed an increase of 36-55% in thermal conductivity between 323 K and 1273 K when compared to the benchmark samples (pure UO 2 ) as reported in open literature.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Ab initio molecular dynamics (AIMD) simulations of NaCl, UCl 3 molten salts

Ab initio molecular dynamics (AIMD) simulations are used to calculate select thermophysical and thermodynamic properties of NaCl, UCl and NaCl-UCl 3 molten salts. Following established approaches, the AIMD simulations include a model for Van der Waals interactions. The Langreth & Lundqvist (vDW-DF2), DFT-D3, and density-dependent energy correction (DFT-dDsC) dispersion models are first tested for molten NaCl in order to assess their accuracy for density and heat capacity predictions across a range of temperatures. Based on the NaCl results, the vdW-DF2 and DFT-dDsC methods are extended to the UCl 3 system and compared to available experimental data. Next, mixtures of NaCl-UCl 3 are investigated and analyzed with respect to the deviation from ideal solution behavior. For the DFT-dDsC simulations, density deviates by up to 2% from an ideal mixture, with the maximum occurring close to the eutectic composition. The mixing energy also deviates from an ideal solution and exhibits a minimum of about -0.074 to eV per formula unit, again close to the eutectic composition. Finally, the compressibility and species diffusivity of the pure and mixed salt systems are calculated. The diffusivities are slightly reduced in the mixed compared to the pure systems and the compressibilities loosely follow a linear correlation as a function of the UCl 3 composition. The trends observed for mixing properties are rationalized by correlating them to the coordination chemistry, which emphasizes the importance of maintaining the extended network formed by U and Cl ions as the NaCl concentration increases. The concentration at which breakdown of the extended network occurs, roughly coincides with the minimum of both the mixing energy and the deviation from ideal solution behavior for density.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

First-principles-derived transport properties of Molten chloride salts

Molten salts have many applications ranging from a heat transfer medium in both generation IV nuclear reactor designs and the solar industry to thermal storage systems. While molten salts show promising properties for these applications, there still exists a knowledge gap for the transport properties of molten salts at elevated temperatures. This work uses ab initio Molecular Dynamics to investigate the transport properties of KCl, LiCl, KCl-LiCl eutectic, NaCl, MgCl 2 , and NaCl-MgCl 2 eutectic molten salt systems. Further, the properties presented here are the diffusion coefficient, viscosity, and isochoric heat capacity. These properties are compared to experimental data where available and other computational work in cases where no experimental data is available. This is the first work to explore timescales over 100 ps via AIMD for the determination of transport properties in molten salts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗