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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Effect of Mn Doping on the Structural, Magnetic, and Magnetocaloric Effect of Fe{sub 17}Dy{sub 2} Compounds

Crystal structural and magnetic properties of polycrystalline (Fe{sub 1−x}Mn{sub x}){sub 17}Dy{sub 2} (x = 0.0, 0.1, 0.2, and 0.3) compounds were studied by X-ray diffraction (XRD) and vibrating sample magnetometer (VSM) measurements. The results show that (Fe{sub 1−x}Mn{sub x}){sub 17}Dy{sub 2} forms as a substitutional solid solution with the hexagonal Th{sub 2}Ni{sub 17} type. The unit cell volume increases with Mn content. The Curie temperature (T{sub C}) can be tuned from 364 K for x = 0.0 to 80 K for x = 0.3. The magnetic transition at T{sub C} is a typical second-order ferromagnetic-paramagnetic transition. For an applied field change from 0 to 5 T, the maximum magnetic entropy change (| − ΔS{sub M}|) for (Fe{sub 1−x}Mn{sub x}){sub 17}Dy{sub 2} (x = 0.0, 0.1, and 0.2) compounds are 3.9, 2.8, and 1.7 J kg{sup −1} k{sup −1}, respectively. The high ΔS{sub M}, appropriate T{sub C}, and a high performance-to-cost ratio make (Fe{sub 1−x}Mn{sub x}){sub 17}Dy{sub 2} compounds a candidate materials for room-temperature magnetic refrigeration applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Influence of copper substitution on the magnetic and magnetocaloric properties of NiMnInB alloys

The structural, magnetocaloric, and thermomagnetic properties of Ni{sub 50.51}Mn{sub 34.34−x}Cu{sub x}In{sub 14.14}B{sub 1.01} with x = (0, 1.26, and 2.02) have been studied using room-temperature x-ray diffraction, differential scanning calorimetry (DSC), and magnetization measurements. The partial substitution of Cu for Mn was found to shift both the martensitic transition temperature (T{sub M}) and the Curie temperature (T{sub C}) to lower temperatures. The values of the latent heat (L = 9.4 J/g) and corresponding magnetic (ΔS{sub M}) and total entropy (ΔS{sub T}) changes (ΔS{sub M} = 22.60 J/kg K for ΔH = 5 T and ΔS{sub T} = 29.7 J/kg K) have been evaluated using magnetic and DSC measurements, respectively, for the sample with x = 1.26. Large negative values of ΔS{sub M} of −7.27 and −5.98 J/kg K for ΔH = 5 T in the vicinity of T{sub C} were observed for x = 1.26 and 2.02, respectively. It has been found that the application of hydrostatic pressure changes the magnetic ground state of the martensitic phase and increases the temperature stability of the martensitic phase. The roles of the magnetic and structural changes on the transition temperatures are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effect of Ceramic Rolling and Annealing on Mechanical Properties of AlCoCrFeNi{sub 2.1} Eutectic High-Entropy Alloys

It was firstly proved that AlCoCrFeNi{sub 2.1} could optimize the strength-ductility combination by ceramic rolling at room temperature. The technique greatly enhanced the strength of the materials at the price of slight ductility, which is different from the previous studies. When the thickness reduction was 23.06%, the yield strength and compressive strength were 1611.42 and 2212.99 MPa, respectively, with the plastic strain of 28.36%. Such an excellent combination of strength and ductility was attributed to the distribution of the residual stress, the high hydrostatic stress and the shear bands in ceramic rolling process. The plastic strain of the material increased to 38.54%, and the strength reduced to 1900.73 MPa after annealing at 800 °C for 1 h. A lot of like-flower patterns of recrystallized ultrafine grain were observed after annealing at 800 °C due to the sluggish diffusion in HEAs and the effect of ceramic rolling. In addition, after annealing at 800 °C, the fracture mode changed to shearing fracture of microvoid aggregation from cleavage/quasi-cleavage fracture of as-rolled sample due to the deposition of the second phase in the tested sample.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Reinforcement Learning-Guided Long-Timescale Simulation of Hydrogen Transport in Metals

Diffusion in alloys is an important class of atomic processes. However, atomistic simulations of diffusion in chemically complex solids are confronted with the timescale problem: the accessible simulation time is usually far shorter than that of experimental interest. In this work, long-timescale simulation methods are developed using reinforcement learning (RL) that extends simulation capability to match the duration of experimental interest. Two special limits, RL transition kinetics simulator (TKS) and RL low-energy states sampler (LSS), are implemented and explained in detail, while the meaning of general RL are also discussed. As a testbed, hydrogen diffusivity is computed using RL TKS in pure metals and a medium entropy alloy, CrCoNi, and compared with experiments. The algorithm can produce counter-intuitive hydrogen-vacancy cooperative motion. We also demonstrate that RL LSS can accelerate the sampling of low-energy configurations compared to the Metropolis–Hastings algorithm, using hydrogen migration to copper (111) surface as an example.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Managing hysteresis of Gd 5 Si 2 Ge 2 by magnetic field cycling

The influence of magnetic field cycling through the first-order magnetostructural transformation on the magnetic and magnetocaloric properties, as well as hysteresis of polycrystalline Gd 5 Si 2 Ge 2 , has been studied using magnetometry. Here, the cycling has a minimal effect on the magnetic field-induced entropy change and the phase transformation temperature of the material. On the other hand, magnetic hysteresis decreases by 30% after approximately ten cycles and remains low unless the sample is moved far into the paramagnetic regime. Factors playing a role in the history dependence of hysteresis have been discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Enhanced magnetocaloric effects in metastable phases of Mn 1- x Co x NiGe generated through thermal quenching and high-pressure annealing

Metastable phases were formed in Mn 1-x Co x NiGe (x = 0.05 and 0.08) by annealing at 800 °C followed by rapid cooling, i.e., quenching, at ambient pressure (P = 0) and under a pressure of P = 3.5 GPa, and their phase transitions and associated magnetocaloric properties were investigated. The crystal cell volumes of the metastable phases decreased, and their structural transitions significantly shifted to lower temperatures relative to those of the slow-cooled compounds, with a greater reduction observed in the samples where the rapid cooling occurred under high pressures. The magnetic and structural transitions coupled to form a magnetostructural transition in the metastable phases, resulting in large magnetic entropy changes up to -79.6 J kg -1 K -1 (x = 0.08 ) for a 7-T field change. As a result, the experimental results demonstrate thermal quenching and high-pressure annealing as alternative methods to create magnetostructural transitions, without modifying the compositions of the materials.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Energetics of porous amorphous low-k SiOCH dielectric films

The trend toward dimension reduction in electronic devices has driven the research and development of low dielectric constant materials to solve resistance capacitance delays and power consumption issues. Amorphous porous hydrogenated silicon oxycarbides form a class of materials that have even lower dielectric constants than other silicon oxycarbides, achieved by introducing organic functional groups as well as porosity to alter the structure and decrease the density of conventional silica. However, these films tend to decompose to SiO 2 during thermal annealing and nano-electronic fabrication processes. This apparent instability leads to the need to investigate how porosity can change the fundamental thermodynamic stability of this class of materials. We used high temperature oxidative molten salt solution calorimetry and cryogenic heat capacity measurements to directly determine enthalpies of formation, heat capacities, and standard entropies of a series of well-characterized porous SiOCH films. Therefore, a full thermodynamic dataset has been obtained for these porous low-k films. All of these samples are either found to be unstable or metastable at or even below 298.15 K with respect to their crystalline counterparts and gaseous products. Thus, there appears little chance of forming thermodynamically stable amorphous porous SiOCH films and their persistence in fabrication and use is controlled by kinetic rather than thermodynamic factors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps

Here, proteins and ligands sample a conformational ensemble that governs molecular recognition, activity, and dissociation. In structure-based drug design, access to this conformational ensemble is critical to understand the balance between entropy and enthalpy in lead optimization. However, ligand conformational heterogeneity is currently severely underreported in crystal structures in the Protein Data Bank, owing in part to a lack of automated and unbiased procedures to model an ensemble of protein–ligand states into X-ray data. Here, we designed a computational method, qFit-ligand , to automatically resolve conformationally averaged ligand heterogeneity in crystal structures, and applied it to a large set of protein receptor–ligand complexes. In an analysis of the cancer related BRD4 domain, we found that up to 29% of protein crystal structures bound with drug-like molecules present evidence of unmodeled, averaged, relatively isoenergetic conformations in ligand–receptor interactions. In many retrospective cases, these alternate conformations were adventitiously exploited to guide compound design, resulting in improved potency or selectivity. Combining qFit-ligand with high-throughput screening or multitemperature crystallography could therefore augment the structure-based drug design toolbox.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Quantiles, parametric-select density estimation, and bi-information parameter estimators

A quantile-based approach to statistical analysis and probability modeling of data is presented which formulates statistical inference problems as functional inference problems in which the parameters to be estimated are density functions. Density estimators can be non-parametric (computed independently of model identified) or parametric-select (approximated by finite parametric models that can provide standard models whose fit can be tested). Exponential models and autoregressive models are approximating densities which can be justified as maximum entropy for respectively the entropy of a probability density and the entropy of a quantile density. Applications of these ideas are outlined to the problems of modeling: (1) univariate data; (2) bivariate data and tests for independence; and (3) two samples and likelihood ratios. It is proposed that bi-information estimation of a density function can be developed by analogy to the problem of identification of regression models.

Parzen, E.↗
DOE OSTI2025

Certified randomness using a trapped-ion quantum processor

Although quantum computers can perform a wide range of practically important tasks beyond the abilities of classical computers, realizing this potential remains a challenge. An example is to use an untrusted remote device to generate random bits that can be certified to contain a certain amount of entropy. Certified randomness has many applications but is impossible to achieve solely by classical computation. Here we demonstrate the generation of certifiably random bits using the 56-qubit Quantinuum H2-1 trapped-ion quantum computer accessed over the Internet. Our protocol leverages the classical hardness of recent random circuit sampling demonstrations: a client generates quantum ‘challenge’ circuits using a small randomness seed, sends them to an untrusted quantum server to execute and verifies the results of the server. We analyse the security of our protocol against a restricted class of realistic near-term adversaries. Using classical verification with measured combined sustained performance of 1.1 × 10 18 floating-point operations per second across multiple supercomputers, we certify 71,313 bits of entropy under this restricted adversary and additional assumptions. Our results demonstrate a step towards the practical applicability of present-day quantum computers.

computer science↗
DOE OSTI2019

Simulation of the Magnetocaloric Effect in Sr{sub 2−x}Gd{sub x}FeMoO{sub 6} (0 ≤ x ≤ 0.25)

The magnetocaloric properties for double perovskite oxides Sr{sub 2−x}Gd{sub x}FeMoO{sub 6} with x = 0, 0.06, 0.1, 0.15, 0.2, and 0.25 under 0.05 T magnetic field have been theoretically investigated by using a phenomenological model. It has been noted that the Gd doping in this system decreases the magnetocaloric effect. However, magnetic properties in these systems are tunable for manipulating magnetocaloric refrigeration that occurs in various temperature ranges. This stimulates the Sr{sub 2−x}Gd{sub x}FeMoO{sub 6} samples as recommended for practical applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Phase-field modeling and experiments of dynamic fracture in single crystal quartz

Predicting the onset and characteristics of brittle fracture is important for a wide range of engineering and geological material applications. In this paper, we study important aspects of brittle fracture in α-quartz by phase-field modeling and experiments using a top-down approach. In the modeling framework, the work term in the Griffith energy balance is replaced with internal energy contributions that represent surface energy, thermal energy, and elastic strain energy stored in defects. This allows parametrization of individual energy contributions in terms of internal state variables and keeps track of energy partitioning after the onset of fracture. The path and history dependence of fracture is included in evolution laws for internal state variables, e.g., entropy evolution, while the energy remains a true potential. In the experimental part, dynamic compression experiments coupled with X-ray phase contrast imaging are performed on cube-like samples with a hole. In the top-down analysis, dynamic compression and three point bending experiments from the literature are simulated with the developed phase-field damage model. In conclusion, the fitted model highlights the strain rate, size, and stress state dependence of damage nucleation and evolution in single crystal α-quartz.

36 MATERIALS SCIENCE↗
NASA NTRS1977

Survey of adaptive image coding techniques

The general problem of image data compression is discussed briefly with attention given to the use of Karhunen-Loeve transforms, suboptimal systems, and block quantization. A survey is then conducted encompassing the four categories of adaptive systems: (1) adaptive transform coding (adaptive sampling, adaptive quantization, etc.), (2) adaptive predictive coding (adaptive delta modulation, adaptive DPCM encoding, etc.), (3) adaptive cluster coding (blob algorithms and the multispectral cluster coding technique), and (4) adaptive entropy coding.

Habibi, A.↗
DOE OSTI2017

Temperature effects on the serrated behavior of an Al 0.5 CoCrCuFeNi high-entropy alloy

Compression experiments of the Al 0.5 CoCrCuFeNi high-entropy alloy (HEA) under displacement control were conducted at different temperatures ranging from 673 K to 873 K with a low strain rate of 2 x 10 -4 /s to study its serration behavior. Samples after compression tests were investigated, using the synchrontron-diffraction technique and transmission-electron microscopy. By comparing the stress-strain curves at different temperatures, two opposite directions of serrations were observed, named the upward serration appearing at 573 K and 673 K and the downward serration at 773 K and 873 K. The different directions of serrations were discussed in terms of not only the relationships among the stress vs. strain, stress vs. time, and strain vs. time, but also the interactions among dislocations, atoms, and nanoparticles. Lastly, the temperature effect on the flow serration is discussed by referring to a theoretical framework for the initiation of the serrated flow. Beyond a critical high temperature, the initiation of the serrated flow becomes swiftly difficult, and ultimately the plastic flow in the full deformation range turns smooth. Such a theoretical prediction of normal behavior is essentially in qualitative agreement with the experimental observation in the present work, i.e., the critical strain to intiate the serration decreases, with the increasing temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2019

On the onset of deformation twinning in the CrFeMnCoNi high-entropy alloy using a novel tensile specimen geometry

Deformation-induced nanoscale twinning is one of the mechanisms responsible for the excellent combination of strength and fracture toughness of the single-phase, face-centered cubic CrMnFeCoNi (Cantor) alloy, especially at cryogenic temperatures. In this work, we use a novel, modified dogbone geometry that allows the sampling of varying stress and strain regions within a single tensile specimen to characterize the onset of twinning in CrMnFeCoNi at 293 K, 198 K and 77 K. Electron backscatter diffraction (EBSD) and backscattered electron (BSE) imaging revealed the presence of deformation nano-twins in regions of the samples that had experienced plastic strains of ~25% at 293 K, ~16% at 198 K, and ~8% at 77 K, which are similar to the threshold strains described by Laplanche et al. ( Acta Mater. 118, 2016, 152–163). From these strains we estimate that the critical tensile stress for the onset of twinning in this alloy is on the order of 750 MPa.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Influence of Non-magnetic Ti{sup 4+} Ion Doping at Mn Site on Structural, Magnetic, and Magnetocaloric Properties of La{sub 0.5}Pr{sub 0.2}Sr{sub 0.3}Mn{sub 1−x}Ti{sub x}O{sub 3} Manganites (x = 0.0 and 0.1)

Polycrystalline perovskite AMn{sub 1−x}TiO{sub 3} with A = La{sub 0.5}Pr{sub 0.2}Sr{sub 0.3} (x = 0.0 and 0.1) have been prepared using solid-state reaction method. X-ray powder diffraction and Rietveld refinement revealed that all samples crystallize in a rhombohedral structure with space group R 3-bar c From M–T curve, we determined the Curie temperature, where the magnetization value decreases abruptly. The Curie temperature (T{sub C}) decreases from 280 to 123 K when the percentage of Ti increases to 10%. The values of the magnetization M(H) decrease when increasing the Ti content. Moreover, the magnetocaloric effect (MCE) was estimated in terms of isothermal entropy change (−ΔS{sub M}) using the M(T, μ{sub 0}H) data and employing the thermodynamic Maxwell equation. In addition, using a phenomenological model, we determine magnetocaloric effect from the calculation of magnetization as a function of temperature under different external magnetic fields. Also, we can determine the relative cooling power (RCP) and the specific heat which varies from 2.803 to 7.354 J/(kg/K) for the undoped sample from M(T, μ{sub 0}H) data at different magnetic fields theoretically.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Evaluating temporal controls on greenhouse gas (GHG) fluxes in an Arctic tundra environment: An entropy-based approach

We report that there is significant spatial and temporal variability associated with greenhouse gas (GHG) fluxes in high-latitude Arctic tundra environments. The objectives of this study are to investigate temporal variability in CO 2 and CH 4 fluxes at Barrow, AK and to determine the factors causing this variability using a novel entropy-based classification scheme. In particular, we analyzed which geomorphic, soil, vegetation and climatic properties most explained the variability in GHG fluxes (opaque chamber measurements) during the growing season over three successive years. Results indicate that multi-year variability in CO 2 fluxes was primarily associated with soil temperature variability as well as vegetation dynamics during the early and late growing season. Temporal variability in CH 4 fluxes was primarily associated with changes in vegetation during the growing season and its interactions with primary controls like seasonal thaw. Polygonal ground features, which are common to Arctic regions, also demonstrated significant multi-year variability in GHG fluxes. Our results can be used to prioritize field sampling strategies, with an emphasis on measurements collected at locations and times that explain the most variability in GHG fluxes. For example, we found that sampling primary environmental controls at the centers of high centered polygons in the month of September (when freeze-back period begins) can provide significant constraints on GHG flux variability – a requirement for accurately predicting future changes to GHG fluxes. In conclusion, entropy results document the impact of changing environmental conditions (e.g., warming, growing season length) on GHG fluxes, thus providing clues concerning the manner in which ecosystem properties may be shifted regionally in a future climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Magnetocaloric Effect in BiFe{sub 1−x}Zn{sub x}O{sub 3} Multiferroics

Ceramic BiFe{sub 1−x}Zn{sub x}O{sub 3} multiferroic samples were prepared by the solid combustion method for x = 0.1, 0.15, and 0.2. Structural, magnetic, and magnetocaloric properties of the multiferroics have been studied. For all samples, an antiferromagnetic phase transition is observed in the region of 630 K. With increase in x, the reduction in magnitude of magnetization and Neel temperature is observed. The magnetocaloric properties, entropy, relative cooling power, and heat capacity have been calculated within the framework of thermodynamic theory. It has been established that the maximum changes of magnetocaloric properties of multiferroics are observed in the region of magnetic phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗