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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Structural, magnetic and electronic properties of Ti-doped BaFeO 3-δ exhibiting colossal dielectric permittivity

We report a systematical investigation of the structural, magnetic, electronic, and dielectric properties of BaFe 1-x Ti x O 3-δ (x = 0.05, 0.10, 0.15 and 0.20) samples synthesized via the solid-state reaction method. Rietveld refinement using a combination of room-temperature X-ray (XRD) and neutron powder diffraction (NPD) data confirms single phases with a 6H-type structure for all the samples. X-ray absorption spectroscopy (XAS) study reveals a coexistence of Fe 3+ and Fe 4+ , whose ratio remains almost unchanged with increasing Ti concentration. Magnetization measurements reveal a low-temperature inhomogeneous magnetic state with coexisting ferromagnetic (FM), AFM clusters and a paramagnetic phase. Moreover, magnetization of x = 0.10 shows a pinched hysteresis loop behavior, suggesting the coexistence of hard and soft FM phases in samples with high Ti concentrations. Low-temperature NPD measurements also confirm the absence of any long-range magnetic order in the samples. A colossal dielectric permittivity and two relaxation processes are observed for most of the studied samples. There is a change in electric conduction mechanism from the small polaron hopping to the Mott's variable-range hopping with increasing Ti concentration.

36 MATERIALS SCIENCE↗
DOE OSTI2020

From a conventional ferromagnetism to a frustrated magnetism: An unexpected role of Fe in Nd(Al 1-x Fe x ) 2 (x ≤ 0.2)

The structure and magnetic properties of Nd(Al 1-x Fe x ) 2 alloys with x = 0, 0.05, 0.1 and 0.2, which adopt cubic MgCu 2 -type structure with space group Fd3¯m, are studied using x-ray powder diffraction, static and dynamic magnetization, and calorimetric measurements. The lattice constant decreases linearly with increasing Fe content from 8.0106(4) Å to 7.9044(4) Å. Large thermal irreversibilities between zero-field-cooled and field-cooled conditions are observed for all substituted samples. Here, the magnetic transition temperatures exhibit a minimum for x = 0.1, and coercive fields at 2 K increase from 70 Oe for x = 0 to 6.3 kOe for x = 0.2. The absence of λ-type peak in the heat capacity data, frequency dependence of ac magnetic susceptibility, and memory effects indicate formation of a cluster-glass magnetic state when x ≥ 0.1.

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

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 OSTI2025

Magnetic structure evolution of LiFe 1- x Co x PO 4 olivines upon delithiation

We present a comprehensive study of the nuclear and magnetic structures of the mixed olivine solid solution series LiFe 1-x Co x PO 4 as well as their delithiated counterparts, for metal concentrations x = 0.2 - 0.6. Through neutron powder diffraction studies, we find that the LiFe 1-x Co x PO 4 series orders in the magnetic space group Pnma', consistent with their Li(Fe/Co)PO 4 parent structures. After chemical delithiation using peracetic acid, however, the removal of over 30% of the lithium from the lattice results in a transition from an A y -type to an A x -type antiferromagnetic structure. The magnetic space group consistent with A x antiferromagnetism was found to be Pn'm'a'. Interestingly, magnetic susceptibility measurements of both series reveal that delithiation increases the magnetic transition temperature, T N , from 50 K to 115 K. We find through analysis of the diffraction data that the unit cell parameters change linearly as a function of x; consequently, the exchange pathways between the Fe/Co magnetic cations are affected by the delithiation. Here, we discuss how exchange pathways, metal oxidation states, and d-orbital occupation all contribute to the observed magnetic symmetries and trends in T N in both series.

Antiferromagnet↗
DOE OSTI2022

Comparative investigation of Ga- and In-CHA in the non-oxidative ethane dehydrogenation reaction

Ga- and In-exchanged chabazite (CHA) zeolites with same Si/Al and metal/Al ratios were prepared via the incipient wetness impregnation method, were characterized using N 2 adsorption, electron microscopy, temperature-programed reactions and were evaluated for the ethane dehydrogenation reaction using flow microreactors. Ga-CHA has higher reaction rates and a lower activation energy of 107 kJ/mol than In-CHA (E a = 175 kJ/mol). Rietveld refinement of the X-ray powder diffraction pattern shows that the In + cation is predominantly located above the 6-ring of the CHA cage. It is proposed that the reaction proceeds through the alkyl mechanism based on stability of alkyl hydride intermediates as determined using DFT calculations. The oxidative addition of ethane to the metal shows much lower Gibbs free energy for Ga-CHA (+27.95 kJ/mol) vs In-CHA (+124.85 kJ/mol). Finally, these results indicate that oxidative addition may be the rate-limiting step of ethane dehydrogenation in these materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Synthesis and hydrogen-evolution activity of tungsten selenide thin films deposited on tungsten foils

Thin films of WSe 2 have been deposited onto a conductive substrate (tungsten foil) using a relatively simple chemical-vapor-transport technique. X-ray photoelectron spectroscopy, energy-dispersive X-ray spectroscopy, X-ray powder diffraction, scanning electron microscopy, and high-resolution transmission electron microscopy indicated that the films consisted of micron-sized single crystals of WSe 2 that were oriented perpendicular to the surface of the tungsten foil substrate. Linear sweep voltammetry was used to assess the ability of the WSe 2 films to catalyze the hydrogen-evolution reaction and chronopotentiometry was used to gauge the temporal stability of the catalytic performance of the films under cathodic conditions. A 350 mV overpotential (η) was required to drive the hydrogen-evolution reaction at a current density of –10 mA cm –2 in aqueous 0.5 M H 2 SO 4 , representing a significant improvement in catalytic performance relative to the behavior of macroscopic WSe 2 single crystals. The WSe 2 thin films were relatively stable under catalytic conditions, with the overpotential changing by only ~10 mV after one hour and exhibiting an additional change of ~5 mV after another hour of operation.

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

Magnetic structure of ternary rare-earth alloy Ho 1/3 Tb 1/3 Er 1/3

Temperature dependent neutron powder diffraction measurements have been performed on the ternary rare-earth alloy Ho 1/3 Tb 1/3 Er 1/3 . Here, a dominant hexagonal closed packed structure is found, with a surface impurity phase that does not have any discernible magnetic signal. Three different magnetic phase transitions have been identified in the sample: (1) paramagnetic to helical k = (0,0,0.18) near T 1 = 90 K, (2) addition of another helix k = (0,0,0.34) near T 2 = 70 K, and (3) onset of ferromagnetism near T 3 = 45 K. There is a degree of ambiguity in the direction of the ferromagnetic moments, but we argue that a c-axis ferromagnetic moment is most plausible. At T = 3.5 K the magnetic moments are found to be m c = 2.83 μ B , m ab [k c = 0.19] = 3.96 μ B , and m ab [k c = 0.37] = 3.17 μ B .

36 MATERIALS SCIENCE↗
DOE OSTI2018

Characterization of U-10Zr-2Sn-2Sb and U-10Zr-2Sn-2Sb-4Ln to assess Sn+Sb as a mixed additive system to bind lanthanides

In this paper, tin and antimony are being investigated as potential additives to metallic fuel to control fuel-cladding chemical interaction (FCCI). A primary cause of FCCI is lanthanide fission products moving to the fuel periphery and interacting with the cladding. This interaction can lead to wastage of the cladding and, given enough time or burn-up, eventually to a cladding breach. The current study involves a microstructural characterization of as-cast and annealed U-10Zr-2Sn-2Sb and U-10Zr-2Sn-2Sb-4Ln, where Ln = 53Nd-25Ce-16Pr-6La, all in wt %, as alloys which could prevent FCCI. Scanning electron microscopy (SEM) analysis and X-ray powder diffraction indicates the additive-Zr compound in U-10Zr-2Sn-2Sb is Zr 5 (Sn,Sb) 3 , while the additive-Ln compound being formed in U-10Zr-2Sn-2Sb-4Ln is Ln 5 (Sn,Sb) 4 , with significantly more Sb than Sn (37 at. % versus 6 at. %, respectively). The bulk of the Sn, with a small amount of Sb, remained as Zr 5 (Sn,Sb) 3 precipitates. Finally, the potential benefits of a mixed additive system, along with relative stabilities of the intermetallic compounds, are discussed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Solid-state phase transitions of two quaternary metallic fuel alloys (U-2.5Mo-2.5Ti-5.0Zr and U-1.5Mo-1.5Ti-7.0Zr in wt. %)

This study focuses on the solid-state phase transitions of two quaternary fuel alloys for fast reactors: U-1.5Mo-1.5Ti-7.0Zr (U-MT7Z) and U-2.5Mo-2.5Ti-5.0Zr (U-MT5Z). Here, the phase transitions were determined by differential scanning calorimetry (DSC), X-ray powder diffraction (XRD), and scanning electron microscopy/energy dispersive X-ray spectroscopy (SEM/EDS). To identify the high temperature phases, the alloys were annealed at 873K, 948K, 1023K, and 1123K (all under 72 hours). Combining those characterizations, the phase transitions are determined. In U-MT7Z, there is one phase transition observed, and it is ascribed to α + U 2 Ti → γ transition. In U-MT5Z, two transitions are found. The first transition is α → γ, while the second is U 2 Ti → γ. The γ phase onset temperature of U-MT5Z is lower than that of U-MT7Z due to the higher Mo content.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

On the product phases and the reaction kinetics of carbothermic reduction of UO 2 +C at relatively low temperatures

The synthesis of UC using carbothermic reduction of UO 2 and C mixtures has been well studied at high temperatures. However, the product phase behavior of carbothermic reduction at low temperatures (≤1773 K) is not well studied. Such a study is important as low temperatures permit single phase UC synthesis without forming secondary higher carbides, and it further supports the knowledge base of the process that needs to be used for transuranic elements such as plutonium that have high vapor pressures at elevated temperatures. Therefore, a low temperature carbothermic reduction of two different C/UO 2 molar ratios under inert and reducing environments have been studied here. Two different sample holding crucibles, alumina (Al 2 O 3 ) and graphite, were also used here to differentiate the hypostoichiometric (UC 1-a ) and oxygen dissolved (UC 1-x O x ) uranium monocarbide phases adding more details on the two systems. Also, the reaction kinetics involved in the formation of UC via the carbothermic reduction of UO 2 +C using product phases instead of evolved gases such as carbon monoxide is reported here. Under inert atmospheres but with significant oxygen partial pressures, the low temperature carbothermic reduction of UO 2 +C produced up to 90 wt.% UC 1-x O x type oxycarbides as was confirmed by Xray powder diffraction. Reducing Ar-4%H 2 environments at these temperatures were not successful in synthesizing UC as it reduces the amount of C required for the carbothermic reduction, leaving UC phase at a non-equilibrium state. Inert atmospheres with low or negligible oxygen partial pressures on the other hand produced near stoichiometric UC at high phase purity, especially at 1673 – 1773 K temperature range. An activation energy of 377±75 kJmol -1 was also calculated using product phase concentrations of the carbothermic reduction of UO 2 +C under these inert Ar (g) atmospheres.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Phase Stability and Electrical Conductivity of Ca-doped LaNb1-xTaxO4- high temperature proton conductors

The electrical conductivity, phase structure and stability of La0.99Ca0.01Nb1-xTaxO4- (x=0, 0.1, 0.2, 0.3, 0.4 and 0.5, =0.005) a potential candidate for proton conductor for Solid Oxide Fuel Cells (SOFCs) have been investigated using AC impedance technique and in-situ X-ray powder diffraction. Partially substituting Nb with Ta elevates the phase transition temperature (from monoclinic to a tetragonal structure at high temperature) from ~520 C for x=0 to near 800 C for x=0.4. AC conductivity of the La0.99Ca0.01Nb1-xTaxO4- both in dry and wet air decreased slightly with increase of Ta content above 750 C, while below 500 C, it decreased one order of magnitude. It was also found that the activation energy for the total conductivity increases with increasing Ta content from 0.50 eV (x=0) to 0.58 eV (x=0.3) for the tetragonal phase, however, it decreases with increasing Ta content from 1.18 eV (x=0) to 1.08 eV (x=0.4) for the monoclinic phase. By removing the detrimental high temperature phase transition out of intermediate temperature range, partial substitution of Nb with Ta brings this class of material closer to its application in intermediate-temperature SOFCs.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

Understanding the effect of salt concentrations on fast charging performance of Li-ion cells

Here, different lithium salt (lithium bis(fluorosulfonyl) imide (LiFSI)/LiPF 6 9/1 mol ratio) concentrations in carbonate electrolyte were studied on the fast charging performance of LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622)/graphite pouch cells. The cells with electrolyte concentration from 0.75 M to 1.50 M showed similar fast charging capabilities. Further increase of the concentration to 1.75 M and 2.00 M decreased the attainable capacity in fast charging. In the long-term cycling test, the capacity retention after 200 fast charging cycles increased with the increase of salt concentration in electrolyte. Cells with 1.5 M electrolyte showed the best overall performance in fast charging capacity and long-term cycling. Li platings were observed in the cells with 0.75 M, 1.00 M and 1.25 M electrolyte. It was improved with greatly reduced Li plating area in 1.50 M, and no Li plating at all in 1.75 M and 2.00 M electrolyte. Post-mortem analysis such as neutron powder diffraction (NPD) and X-ray photoelectron spectroscopy (XPS) were used to characterize the electrode after cycling. It suggests that electrolyte concentration needs to be optimized for a given cell configuration with specific electrode and loading.

25 ENERGY STORAGE↗
DOE OSTI2010

Magnetic properties of the Fe{sup II} spin crossover complex in emulsion polymerization of trifluoroethylmethacrylate using poly(vinyl alcohol)

Influence of chemical substitution in the Fe{sup II} spin crossover complex on magnetic properties in emulsion polymerization of trifluoroethylmethacrylate using poly(vinyl alcohol) as a protective colloid was investigated near its high spin/low spin (HS/LS) phase transition. The obvious bi-stability of the HS/LS phase transition was considered by the identification of multiple spin states between the quintet (S=2) states to single state (S=0) across the excited triplet state (S=1). Magnetic parameters of gradual shifts of anisotropy g-tensor supported by the molecular distortion of the spin crossover complex would arise from a Jahn-Teller effect regarding ligand field theory on the basis of a B3LYP density functional theory using electron spin resonance (ESR) spectrum and X-ray powder diffraction. - Graphical abstract: AFM surface image of the emulsion particles with the spin crossover complex.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Structure and thermal conductivity of Na{sub 1-x}Ge{sub 3+z}

Structural analyses as well as low temperature thermal conductivity is reported for the binary phase Na{sub 1-x}Ge{sub 3+z}. Specimens were characterized by thermal analysis, conventional and synchrotron powder X-ray diffraction, neutron powder diffraction, {sup 23}Na nuclear magnetic resonance spectroscopy, and electrical and thermal transport measurements. With structural characteristics qualitatively analogous to some aluminum-silicate zeolites, the crystal structure of this phase exhibits an unconventional covalently bonded tunnel-like Ge framework, accommodating Na in channels of two different sizes. Observed to be non-stochiometric, Na{sub 1-x}Ge{sub 3+z} concurrently exhibits substantial structural disorder in the large channels and a low lattice thermal conductivity, of interest in the context of identifying novel low thermal conductivity intermetallics for thermoelectric applications. - Graphical abstract: A zeolite-like intermetallic, Na{sub 1-x}Ge{sub 3+z}, is prepared by thermal decomposition of Na{sub 4}Ge{sub 4}. This binary phase exhibits an unusual crystal structure in which germanium forms large tunnels with significant disorder, and is found to possess a very low lattice thermal conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Magnetic properties of Fe{sub 2}P-type R{sub 6}CoTe{sub 2} compounds (R=Gd-Er)

The magnetic structure of the Fe{sub 2}P-type R{sub 6}CoTe{sub 2} phases (R=Gd-Er, space group P6-bar 2m) has been investigated through magnetization measurement and neutron powder diffraction. All phases demonstrate high-temperature ferromagnetic and low-temperature transitions: T{sub C}=220 K and T{sub CN}=180 K for Gd{sub 6}CoTe{sub 2}, T{sub C}=174 K and T{sub CN}=52 K for Tb{sub 6}CoTe{sub 2}, T{sub C}=125 K and T{sub CN}=26 K for Dy{sub 6}CoTe{sub 2}, T{sub CN}=60 K and T{sub N}=22 K for Ho{sub 6}CoTe{sub 2} and T{sub CN{approx}}30 K and T{sub N{approx}}14 K for Er{sub 6}CoTe{sub 2}. Between 174 and 52 K Tb{sub 6}CoTe{sub 2} has a collinear magnetic structure with K{sub 0}=[0, 0, 0] and with magnetic moments along the c-axis, whereas below 52 K it adopts a non-collinear ferromagnetic one. Below 60 K the magnetic structure of Ho{sub 6}CoTe{sub 2} is that of a non-collinear ferromagnet. The holmium magnetic components with a K{sub 0}=[0, 0, 0] wave vector are aligned ferromagneticaly along the c-axis, whereas the magnetic component with a K{sub 1}=[1/2, 1/2, 0] wave vector are arranged in the ab plane. The low-temperature magnetic transition at {approx}22 K coincides with the reorientation of the Ho magnetic component with the K{sub 0} vector from the collinear to the non-collinear state. Below 30 K Er{sub 6}CoTe{sub 2} shows an amplitude-modulate magnetic structure with a collinear arrangement of magnetic components with K{sub 0}=[0, 0, 0] and K{sub 1}=[1/2, 1/2, 0]. The low-temperature magnetic transition at {approx}14 K corresponds to the variation in the magnitudes of the M{sub Er}{sup K0} and M{sub Er}{sup K1} magnetic components. In these phases, no local moment was detected on the cobalt site. The magnetic entropy of Gd{sub 6}CoTe{sub 2} increases from {Delta}S{sub mag}=-4.5 J/kg K at 220 K up to {Delta}S{sub mag}=-6.5 J/kg K at 180 K for the field change {Delta}{mu}{sub 0}H=0-5 T. - Graphical abstract: The novel Fe{sub 2}P-type R{sub 6}CoTe{sub 2} phases (R=Gd-Er, space group P6-bar 2m) show ferromagnetic type ordering in the temperature range 14-220 K.All compounds demonstrate high-temperature ferromagnetic and low-temperature antiferromagnetic ordering.The magnetic entropy of Gd{sub 6}CoTe{sub 2} increases from {Delta}S{sub mag}=-4.5 J/kg K at 220 K up to {Delta}S{sub mag}=-6.5 J/kg K at 180 K for the field change {Delta}{mu}{sub 0}H=0-5 T.The R{sub 6}CoTe{sub 2} compounds exhibit the commensurate magnetic structures with wave vectors K{sub 0}=[0, 0, 0] and K{sub 1}=[1/2, 1/2, 1/2].

36 MATERIALS SCIENCE↗
DOE OSTI2010

One-dimensional CoPt nanorods and their anomalous IR optical properties

One-dimensional (1D) CoPt nanorods were synthesized by a galvanic displacement reaction. The morphology of the nanomaterials was characterized by transmission electron microscopy (TEM), scanning electron microscopy (SEM) and X-ray powder diffraction (XRD). Energy-dispersive X-ray spectroscopy (EDS) analysis confirmed the coexistence of Co and Pt in the 1D nanorods. Studies of cyclic voltammetry (CV) demonstrated that the 1D CoPt nanorods exhibit a better electrocatalytic property for CO oxidation than that of bulk Pt electrode does. In situ electrochemical FTIRS illustrated, for the first time, that the 1D CoPt nanorods display abnormal infrared effects (AIREs), which was previously revealed mainly on 2D film nanomaterials. - Graphical abstract: It has revealed, for the first time, that the 1D CoPt nanorods present abnormal infrared effects (AIREs). The substrate materials do not affect significantly the anomalous IR features.

77 NANOSCIENCE AND NANOTECHNOLOGY↗