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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Diffuse phase transition from the superionic to non-superionic state in Cu{sub 1.8}Se single crystal

The phase transition from the superionic to non-superionic state in a Cu{sub 1.8}Se single crystal is studied by neutron diffraction. In the superionic state, a diffuse halo related to the disordering of the cation subsystem is observed. It is established that the phase transition from the superionic to non-superionic state is the diffuse first-order phase transition occurring in the temperature range 250-180 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Effect of Restricted Geometry on the Structure and Phase Transitions in Potassium Nitrate Nanoparticles

The effect of restricted geometry and thermal prehistory of sample preparation on phase transitions in nanocomposites on base of porous glasses with average pore diameters 7 and 46 nm filled by potassium nitrate have been studied by X-rays and neutron diffraction. The nanoparticle sizes have been determined and phase diagrams (on cooling) for these nanoparticles have been described. It is shown that there is a critical nanoparticle size in the interval from 30 till 20 nm, at which in nanocomposite the ferroelectric phase is realized only regardless of preparation method.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Synthesis and Electrochemical and Structural Investigations of Oxidatively Stable Li 2 MoO 3 and x Li 2 MoO 3 ·(1 – x )LiMO 2 Composite Cathodes

We report the structural evolution of Li 2 MoO 3 during electrochemical delithiation/lithiation is reported. Li 2 MoO 3 undergoes an irreversible crystalline to amorphous transformation which starts during the first delithiation step and gradually proceeds throughout subsequent cycles. This observation is supported by complementary data obtained from X-ray diffraction (XRD), Raman spectroscopy, and transmission electron microscopy (TEM). The amorphization does not prevent reversible Li storage, and the Li 2 MoO 3 cathodes exhibit initial capacities of 147 mAh/g (corresponding to 0.87 Li cycled per formula unit) at an average operating potential ~2.5 V vs Li/Li + with reasonably good cycling stability (81% capacity retention after 50 cycles). In-situ mass spectrometry studies reveal the amorphization of Li 2 MoO 3 does not involve the release of oxygen gas even when charged to very positive potentials (i.e., 4.8 V vs Li/Li + ). The Li storage properties and excellent oxidative stability of Li 2 MoO 3 make it a promising candidate to improve the performance of traditional LiMO 2 compounds in layered–layered composite cathodes with the general formula x Li 2 MoO 3 ·(1 – x)LiMO 2 . Multiple synthesis routes were explored to prepare composites with x = 0.10–0.15, and their structure was characterized using XRD and time-of-flight neutron diffraction. Lastly, preliminary characterization of these materials shows that Li 2 MoO 3 improves the cycling stability of an NMC cathode, presumably by mitigating detrimental structural rearrangement at high states of charge.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Pressure‐Induced Structural and Magnetic Evolution in Layered Antiferromagnet YbMn 2 Sb 2

Electronic states under pressure exhibit unconventional spin and charge dynamics that provide a powerful route to uncover exotic phases in quantum materials. Here, we present the structural, magnetic, and electronic evolution of YbMn 2 Sb 2 under pressure. Single-crystal X-ray diffraction reveals a pressure-induced structural transition from the space group trigonal P$\overline{3}$m1 to the monoclinic P2 1 /m phase near 3.5 GPa, which remains stable up to 10 GPa. Magnetization measurements display an anomalously weak net magnetic moment and the absence of Curie–Weiss behavior up to 400 K, suggesting the formation of short-range Mn moment pairs that cancel macroscopically and subsequently evolve into long-range order upon cooling. Temperature-dependent resistivity shows semiconducting behavior with a transition at ∼119 K at ambient pressure, while pressure induces a dramatic suppression of resistance and the emergence of metallic-like temperature dependence, stabilized beyond 5 GPa. This pressure-driven semiconductor-metal transition is consistent with our density functional theory calculations, confirming the closing of the band gap under compression. Neutron diffraction under pressure identifies an incommensurate magnetic structure with antiparallel correlations between paired spins. Together, these results demonstrate how pressure-driven structural tuning and competing exchange interactions stabilize unconventional magnetic states in this low-dimensional magnetic semiconductor.

antiferromagnetic semiconductor↗
DOE OSTI2022

Micromechanical aspects of deformation and failure of advanced Iron-Chromium-Aluminum alloys

Here this work investigates the micromechanical deformation and failure mechanisms of advanced FeCrAl alloys developed for use in nuclear reactors as cladding material. Three different FeCrAl alloys (82-X)Fe-13Cr-5Al-X (X=Nb, TiC, 0 for base alloy) were investigated both in their as-received and welded states. In-situ neutron diffraction with simultaneous digital image correlation was used to determine micromechanical deformation mechanisms not only as a function of elemental composition but also as a condition of state (as-received vs. welded). Ex-situ X-ray computed tomography was used on as-deformed samples to help determine the failure mechanisms and void initiation strains.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Changes in mobility of plastic crystal ethanol during its transformation into the monoclinic crystal state

Transformation of deuterated ethanol from the plastic crystal phase into the monoclinic one is investigated by means of a singular setup combining simultaneously dielectric spectroscopy with neutron diffraction. We postulate that a dynamic transition from plastic crystal to supercooled liquid-like configuration through a deep reorganization of the hydrogen-bonding network must take place as a previous step of the crystallization process. Once these precursor regions are formed, subsequent crystalline nucleation and growth develop with time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Observation of spontaneous ferroelectric polarization reversal in multiferroic Mn{sub 1−x}Ni{sub x}WO{sub 4} (x ≈ 0.16)

In this Letter, we report the effect of replacing Mn{sup 2+} ions with Ni{sup 2+} on the ferroelectricity of multiferroic MnWO{sub 4} single crystals. When the amount of substitution was close to 16%, the sign of ferroelectric polarization spontaneously became negative with respect to initial dc poling field at a few degrees below T{sub C}. Neutron diffraction intensities revealed a sudden change in the underlying spiral spin ordering that occurred coincidentally with the observed sign reversal. This unusual behavior in zero magnetic fields suggests that strong competitions between the two different magnetic ions may provide an efficient route to manipulation of existing multiferroics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Magnetic and structural properties of Zn doped MnV{sub 2}O{sub 4}

The magnetization, Neutron diffraction and X-ray diffraction of Zn doped MnV{sub 2}O{sub 4} as a function of temperature have been measured. It has been observed, with increase of Zn the non-linear orientation of Mn spins with the V spins will decrease which effectively decrease the structural transition temperature more rapidly than Curie Temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Negative spontaneous magnetization and semi-spin glass magnetic order in mixed spinel Co{sub 0.6}Zn{sub 0.4}Fe{sub 1.7}Mn{sub 0.3}O{sub 4}

In this paper, we establish the negative spontaneous magnetization in Mn and Zn substituted cobalt ferrite Co{sub 0.6}Zn{sub 0.4}Fe{sub 1.7}Mn{sub 0.3}O{sub 4} (CZFMO). It is suggested that the origin of negative spontaneous magnetization is due to the substitution of small sized Mn{sup +4} ions (compared to Fe{sup +3} ions) at the octahedral B site in compound Co{sub 0.6}Zn{sub 0.4} Fe{sub 2}O{sub 4}. The low value of Poisson's ratio ∼0.202 for this compound possibly contributes towards the easy distortion in the bond length and bond angle, causing increase in Fe-O bond distance/decrease in Fe-O-Fe bond angle with Mn substitution, leading to considerably weak Fe-O-Fe superexchange interaction at the octahedral B site. The neutron diffraction data clearly illustrated the significant reduction in ordered magnetic moment at the B site, with the resultant negative spontaneous magnetization (M = M{sub B} − M{sub A}) in this mixed spinel system. The spin disorder also gives rise to an interesting semi-spin glass behavior in CZFMO.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Strain-induced tetragonal distortions and multiferroic properties in polycrystalline Sr 1 - x B a x Mn O 3 ( x = 0.43 - 0.45 ) perovskites

Here, we report a comprehensive structure-property phase diagram of unique single-ion type-1 multiferroic pseudocubic Sr 1-x Ba x MnO 3 perovskites. Employing a specially designed multi-step reduction-oxidation synthesis technique, we describe the successful synthesis of previously unknown Sr 1-x Ba x MnO 3 compositions in their polycrystalline form with a significantly extended Ba solubility limit that is only rivaled by a very limited number of crystals and thin films grown under non-equilibrium conditions. Understanding the multiferroic interplay with structure in Sr 1-x Ba x MnO 3 is of great importance as it opens the door wide to the development of newer materials from the parent (AA’)(BB’) O 3 system with enhanced properties. To this end, using a combination of time-of-flight neutron and synchrotron x-ray scattering techniques, we determined the exact structures and quantified the Mn and oxygen polar distortions above and below T C and T N . In its ferroelectric state, the system crystalizes in the noncentrosymmetric tetragonal P4mm space group which gives rise to a large electric dipole moment P s , in the z-direction, of 18.4 and 29.5 µC/cm 2 for x = 0.43 and 0.45, respectively. The two independently driven ferroelectric and magnetic order parameters are single-handedly accommodated by the Mn sublattice leading to a novel strain-assisted multiferroic behavior in agreement with many theoretical predictions. Our neutron diffraction results demonstrate the large and tunable suppression of the ferroelectric order at the onset of AFM ordering and confirm the coexistence and strong coupling of the two ferroic orders below T N . The refined magnetic moments confirm the strong covalent bonding between Mn and the oxygen anions which is necessary for stabilizing the ferroelectric phase.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Temporally continuous thermofluidic–thermomechanical modeling framework for metal additive manufacturing

Additive manufacturing (AM) is known to generate large magnitudes of residual stresses (RS) within builds due to steep and localized thermal gradients. In the current state of commercial AM technology, manufacturers generally perform heat treatments in effort to reduce the generated RS and its detrimental effects on part distortion and in-service failure. Computational models that effectively simulate the deposition process can provide valuable insights to improve RS distributions. Accordingly, it is common to employ Computational fluid dynamics (CFD) models or finite element (FE) models. While CFD can predict geometric and thermal-fluid behavior, it cannot predict the structural response (e.g., stress–strain) behavior. On the other hand, an FE model can predict mechanical behavior, but it lacks the ability to predict geometric and fluid behavior. Thus, an effectively integrated thermofluidic–thermomechanical modeling framework that exploits the benefits of both techniques while avoiding their respective limitations can offer valuable predictive capability for AM processes. In contrast to previously published efforts, the work herein describes a one-way coupled CFD-FEA framework that abandons major simplifying assumptions, such as geometric steady-state conditions, the absence of material plasticity, and the lack of detailed RS evolution/accumulation during deposition, as well as insufficient validation of results. Here, the presented framework is demonstrated for a directed energy deposition (DED) process, and experiments are performed to validate the predicted geometry and RS profile. Both single- and double-layer stainless steel 316L builds are considered. Geometric data is acquired via 3D optical surface scans and X-ray micro-computed tomography, and residual stress is measured using neutron diffraction (ND). Comparisons between the simulations and measurements reveal that the described CFD-FEA framework is effective in capturing the coupled thermomechanical and thermofluidic behaviors of the DED process. The methodology presented is extensible to other metal AM processes, including power bed fusion and wire-feed-based AM.

42 ENGINEERING↗
DOE OSTI2016

Quantum Coherence and Random Fields at Mesoscopic Scales

We seek to explore and exploit model, disordered and geometrically frustrated magnets where coherent spin clusters stably detach themselves from their surroundings, leading to extreme sensitivity to finite frequency excitations and the ability to encode information. Global changes in either the spin concentration or the quantum tunneling probability via the application of an external magnetic field can tune the relative weights of quantum entanglement and random field effects on the mesoscopic scale. These same parameters can be harnessed to manipulate domain wall dynamics in the ferromagnetic state, with technological possibilities for magnetic information storage. Finally, extensions from quantum ferromagnets to antiferromagnets promise new insights into the physics of quantum fluctuations and effective dimensional reduction. A combination of ac susceptometry, dc magnetometry, noise measurements, hole burning, non-linear Fano experiments, and neutron diffraction as functions of temperature, magnetic field, frequency, excitation amplitude, dipole concentration, and disorder address issues of stability, overlap, coherence, and control. We have been especially interested in probing the evolution of the local order in the progression from spin liquid to spin glass to long-range-ordered magnet.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Spin canting and lattice symmetry in La 2 CuO 4

While the dominant magnetic interaction in La 2 CuO 4 is superexchange between nearest-neighbor Cu moments, the pinning of the spin direction depends on weak anisotropic effects associated with spin-orbit coupling. The symmetry of the octahedral tilt pattern allows an out-of-plane canting of the Cu spins, which is compensated by an opposite canting in nearest-neighbor layers. A strong magnetic field applied perpendicular to the planes can alter the spin canting pattern to induce a weak ferromagnetic phase. In light of recent evidence that the lattice symmetry is lower than originally assumed, we take another look at the nature of the field-induced spin-rotation transition. Comparing low-temperature neutron diffraction intensities for several magnetic Bragg peaks measured in fields of 0 and 14 T, we find that a better fit is provided by a model in which spins rotate within both neighboring planes but by different amounts, resulting in a noncollinear configuration. Finally, this model allows a more consistent relationship between lattice symmetry and spin orientation at all Cu sites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Two-dimensional antiferromagnetic correlations in an La{sub 1.4}Sr{sub 1.6}(Mn{sub 0.9}Co{sub 0.1}){sub 2}O{sub 7} single crystal

The temperature and field dependences of the magnetization, the electrical resistivity, and the magnetostriction of bilayer lanthanum manganite La{sub 1.4}Sr{sub 1.6}Mn{sub 2}O{sub 7} single crystals and cobalt-doped La{sub 1.4}Sr{sub 1.6}(Mn{sub 0.9}Cu{sub 0.1}){sub 2}O{sub 7} are measured. The magnetostriction of the cobalt-doped compound increases as compared to the initial La{sub 1.4}Sr{sub 1.6}Mn{sub 2}O{sub 7} compound, and the magnetization and the magnetoresistance of the former compound change substantially. Powder and single-crystal neutron diffraction patterns are used to detect ferromagnetic ordering in La{sub 1.4}Sr{sub 1.6}(Mn{sub 0.9}Co{sub 0.1}){sub 2}O{sub 7} at a temperature below T{sub C} ~ 45(2) K, and this ordering coexists with antiferromagnetic correlations, which develop at temperatures below T{sub C} ~ 80(5) K.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

The local ordering of polar solvents around crystalline carbon nitride nanosheets in solution

The crystalline graphitic carbon nitride, poly-triazine imide (PTI) is highly unusual among layered materials since it is spontaneously soluble in aprotic, polar solvents including dimethylformamide (DMF). The PTI material consists of layers of carbon nitride intercalated with LiBr. When dissolved, the resulting solutions consist of dissolved, luminescent single to multilayer nanosheets of around 60–125 nm in diameter and Li+ and Br- ions originating from the intercalating salt. To understand this unique solubility, the structure of these solutions has been investigated by high-energy X-ray and neutron diffraction. Although the diffraction patterns are dominated by inter-solvent correlations there are clear differences between the X-ray diffraction data of the PTI solution and the solvent in the 4–6 Å -1 range, with real space differences persisting to at least 10 Å. Structural modelling using both neutron and X-ray datasets as a constraint reveal the formation of distinct, dense solvation shells surrounding the nanoparticles with a layer of Br - close to the PTI-solvent interface. This solvent ordering provides a configuration that is energetically favourable underpinning thermodynamically driven PTI dissolution.

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

Novel NiAl-strengthened high entropy alloys with balanced tensile strength and ductility

A single phase, face-centered-cubic (FCC) Al 0.3 CoCrFeNi high entropy alloy usually has low yield strength. Here, a precipitate-strengthened Al 0.3 CoCrFeNi has been developed, exhibiting enhanced yield strength while retaining good ductility, which is attributed to a novel microstructure comprising a finely distributed, needle-like B2 phase within the grains of the FCC matrix and a granular σ phase along the grain boundaries. Such a microstructure was obtained by a two-step heat treatment of an as-cast Al 0.3 CoCrFeNi, whose parameters were determined by integrating CALPHAD-based thermodynamic calculations with microstructural characterization by atom probe tomography. In situ neutron diffraction, in conjunction with crystal-plasticity finite-element simulations, has revealed the strengthening effect owing to the load partitioning between the constituent phases. Here, this work has important implications for understanding phase stability and deformation mechanisms in multi-principal component alloys, and paves the way for developing novel microstructures in complex alloys using correlative techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Closely related magnetic and dielectric transitions in the “114” magnetoelectric Zn-doped CaBaCo{sub 4}O{sub 7}

We report on the impact of zinc doping upon the magneto-electric properties of CaBaCo{sub 4}O{sub 7}.We show that the presence of less than 1% Zn at the Co sites decreases T{sub C} from 64 K to 48 K and generates two magnetic transitions, concomitant with changes of slope of dielectric permittivity, at 54 K and 77 K, respectively. Powder neutron diffraction and magnetic data show the existence of an incommensurate magnetic phase and a spin-flop transition in this temperature range. The crossover of the magnetodielectric effect of this oxide, from positive below 50 K to negative above this temperature emphasizes the primordial role of the incommensurate magnetic phase in the evolution of these properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Cation-containing lipid membranes – experiment and md simulations

Here, using small angle neutron diffraction and molecular dynamics simulations we studied the interactions between calcium (Ca 2+ ) or zinc (Zn 2+ ) cations, and oriented gel phase dipalmitoyl-phosphatidylcholine (DPPC) bilayers. For both cations studied at ~1:7 divalent metal ion to lipid molar ratio (Me2+:DPPC), bilayer thickness increased. Simulation results helped reveal subtle differences in the effects of the two cations on gel phase membranes.

59 BASIC BIOLOGICAL SCIENCES↗