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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Refining the phase diagram of Pb{sub 1−x}La{sub x}(Zr{sub 0.9}Ti{sub 0.1}){sub 1−x/4}O{sub 3} ceramics by structural, dielectric, and anelastic spectroscopy investigations

We present the results of dielectric and anelastic spectroscopy measurements, together with X-ray diffraction investigations, which allow us to establish more precisely the phase diagram of Pb{sub 1−x}La{sub x}(Zr{sub 0.9}Ti{sub 0.1}){sub 1−x/4}O{sub 3} (PLZT x/90/10) in the compositional range around the AFE/FE phase boundary (0 < x < 0.04). From structural analysis and polarization-electric field measurements, we have found that the ground state of PLZT samples with x < 0.025 is rhombohedral R3c, while samples with x > 0.032 are antiferroelectric with orthorhombic Pbam structure. In-between, for compositions with 0.025 ≤ x ≤ 0.032, a coexistence of the AFE/FE phases is evidenced. The use of complementary dielectric and anelastic techniques allows to follow the phase transitions shifts throughout all the interesting composition range and to construct the temperature-composition phase diagram. The tilt instability line, separating the R3c and R3m low and high temperature phases, has been evidenced. Moreover, the new transition, associated with the onset of disordered tilting preceding the long range order of the R3c phase, previously found in Zr-rich Pb(Zr,Ti)O{sub 3}, is confirmed in rhombohedral PLZT x/90/10 compositions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Local structure of solid Rb at megabar pressures

We have investigated the local and electronic structure of solid rubidium by means of x-ray absorption spectroscopy up to 101.0 GPa, thus doubling the maximum investigated experimental pressure. This study confirms the predicted stability of phase VI and was completed by the combination of two pivotal instrumental solutions. On one side, we made use of nanocrystalline diamond anvils, which, contrary to the more commonly used single crystal diamond anvils, do not generate sharp Bragg peaks (glitches) at specific energies that spoil the weak fine structure oscillations in the x-ray absorption cross section. Second, we exploited the performance of a state-of-the-art x-ray focussing device yielding a beam spot size of 5 × 5 μm{sup 2}, spatially stable over the entire energy scan. An advanced data analysis protocol was implemented to extract the pressure dependence of the structural parameters in phase VI of solid Rb from 51.2 GPa up to the highest pressure. A continuous reduction of the nearest neighbour distances was observed, reaching about 6% over the probed pressure range. We also discuss a phenomenological model based on the Einstein approximation to describe the pressure behaviour of the mean-square relative displacement. Within this simplified scheme, we estimate the Grüneisen parameter for this high pressure Rb phase to be in the 1.3–1.5 interval.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Pressure-induced structural changes in NH{sub 4}Br

We report angle dispersive X-ray diffraction (XRD) measurements and Raman spectroscopy on NH{sub 4}Br up to 70.0 GPa at room temperature. Three thermodynamically stable phases (phases II, IV, and V) are confirmed and a new possible phase (phase VI) of P2{sub 1}/m symmetry is proposed whose structure was established from Rietveld refinement of synchrotron XRD data for the first time. The phase sequence observed in NH{sub 4}Br is in accordance with phase II → IV → V → VI. Phase V transforms into phase VI at about 57.8 GPa with a huge volume reduction of 30%. Still, the intramolecular distances are analyzed to better understand the nature of structures. The H–H interactions become markedly more important as the N–Br distances are compacted, which is probably the reason of the kink of symmetric stretching band (ν{sub 1}) at the transition pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Bandgap engineering of Magnéli phase Ti{sub n}O{sub 2n−1}: Electron-hole self-compensation

An electron-hole self-compensation effect is revealed and confirmed in nitrogen doped Magnéli phase Ti{sub n}O{sub 2n−1} (n = 7, 8, and 9) by using hybrid density functional theory calculations. We found that the self-compensation effect between the free electrons in Magnéli phase Ti{sub n}O{sub 2n−1} (n = 7, 8, and 9) and the holes induced by p-type nitrogen doping could not only prevent the recombination of photo-generated electron-hole pairs, but also lead to an effective bandgap reduction. This novel electron-hole self-compensation effect may provide a new approach for bandgap engineering of Magnéli phase metal suboxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Vibrational properties of epitaxial Bi{sub 4}Te{sub 3} films as studied by Raman spectroscopy

Bi{sub 4}Te{sub 3}, as one of the phases of the binary Bi–Te system, shares many similarities with Bi{sub 2}Te{sub 3}, which is known as a topological insulator and thermoelectric material. We report the micro-Raman spectroscopy study of 50 nm Bi{sub 4}Te{sub 3} films on Si substrates prepared by molecular beam epitaxy. Raman spectra of Bi{sub 4}Te{sub 3} films completely resolve the six predicted Raman-active phonon modes for the first time. Structural features and Raman tensors of Bi{sub 4}Te{sub 3} films are introduced. According to the wavenumbers and assignments of the six eigenpeaks in the Raman spectra of Bi{sub 4}Te{sub 3} films, it is found that the Raman-active phonon oscillations in Bi{sub 4}Te{sub 3} films exhibit the vibrational properties of those in both Bi and Bi{sub 2}Te{sub 3} films.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Chemical phase analysis of seed mediated synthesized anisotropic silver nanoparticles

Noble-metal nanoparticles are of great interest because of its broad applications almost in every stream (i.e. biology, chemistry and engineering) due to their unique size/shape dependant properties. In this paper, chemical phase of seed mediated synthesized anisotropic silver nanoparticle (AgNPs) has been investigated via fourier transform infrared spectroscopy (FTIR) and thermogravimetric analysis (TGA). These nanaoparticles were synthesized by seed-growth method controlled by urea and dextrose results to highly stable 12-20 nm particle size revealed by zeta potential and transmission electron microscopy (TEM)

36 MATERIALS SCIENCE↗
DOE OSTI2015

Conformation dependent electronic transport in a DNA double-helix

We present a tight-binding study of conformation dependent electronic transport properties of DNA double-helix including its helical symmetry. We have studied the changes in the localization properties of DNA as we alter the number of stacked bases within every pitch of the double-helix keeping fixed the total number of nitrogen bases within the DNA molecule. We take three DNA sequences, two of them are periodic and one is random and observe that in all the cases localization length increases as we increase the radius of DNA double-helix i.e., number of nucleobases within a pitch. We have also investigated the effect of backbone energetic on the I-V response of the system and found that in presence of helical symmetry, depending on the interplay of conformal variation and disorder, DNA can be found in either metallic, semiconducting and insulating phases, as observed experimentally.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Optical studies in Er{sup 3+} doped BaMoO{sub 4} downconverting phosphor for blue LEDs

Erbium ion (Er{sup 3+}) doped BaMoO{sub 4} phosphor has been synthesized via co-precipitation technique. Phase formation of the prepared phosphor has been recognized by powder X-ray diffraction analysis. The photoluminescence emission spectrum has been recorded in 400-800nm wavelength range under 380nm excitation. The observed photoluminescence peaks are explained with the help of energy level structure. The prepared phosphor seems capable to produce efficient blue colour emission which can be useful for making blue light emitting diodes (LEDs).

36 MATERIALS SCIENCE↗
DOE OSTI2016

Study of Ising antiferromagnet with Dzyaloshinskii-Moriya interaction

We have studied the ground state phase diagram of the Ising model with DM interaction in 1D rings using linear spin wave theory. We have also computed the properties using exact diagonalization of finite rings of sizes up to 32. It is shown that the ground state has two phases, a gapped Neel order phase in the D < J limit and a gapless chiral phase in the D > J limit. The results are in good agreement between spin wave theory and exact diagonalization..

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Multistability in Chua's circuit with two stable node-foci

Only using one-stage op-amp based negative impedance converter realization, a simplified Chua's diode with positive outer segment slope is introduced, based on which an improved Chua's circuit realization with more simpler circuit structure is designed. The improved Chua's circuit has identical mathematical model but completely different nonlinearity to the classical Chua's circuit, from which multiple attractors including coexisting point attractors, limit cycle, double-scroll chaotic attractor, or coexisting chaotic spiral attractors are numerically simulated and experimentally captured. Furthermore, with dimensionless Chua's equations, the dynamical properties of the Chua's system are studied including equilibrium and stability, phase portrait, bifurcation diagram, Lyapunov exponent spectrum, and attraction basin. The results indicate that the system has two symmetric stable nonzero node-foci in global adjusting parameter regions and exhibits the unusual and striking dynamical behavior of multiple attractors with multistability.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Reliable operation of Cr 2 O 3 :Mg/ $β$-Ga 2 O 3 p–n heterojunction diodes at 600 °C

Beta gallium oxide (β-Ga 2 O 3 )-based semiconductor heterojunctions have recently demonstrated improved performance at high voltages and elevated temperatures and are, thus, promising for applications in power electronic devices and harsh environment sensors. However, the long-term reliability of these ultra-wideband gap (UWBG) semiconductor devices remains barely addressed and may be strongly influenced by chemical reactions at the p–n heterojunction interface. Here, we experimentally demonstrate operation and evaluate the reliability of Cr 2 O 3 :Mg/β-Ga 2 O 3 p–n heterojunction diodes during extended operation at 600 °C, as well as after 30 repeated cycles between 25 and 550 °C. The calculated pO 2 -temperature phase stability diagram of the Ga-Cr-O material system predicts that Ga 2 O 3 and Cr 2 O 3 should remain thermodynamically stable in contact with each other over a wide range of oxygen pressures and operating temperatures. The fabricated Cr 2 O 3 :Mg/β-Ga 2 O 3 p–n heterojunction diodes show room-temperature on/off ratios >104 at ±5 V and a breakdown voltage (V Br ) of -390 V. The leakage current increases with increasing temperature up to 600 °C, which is attributed to Poole–Frenkel emission with a trap barrier height of 0.19 eV. Over the course of a 140-h thermal soak at 600 °C, both the device turn-on voltage and on-state resistance increase from 1.08 V and 5.34 mΩ cm 2 to 1.59 V and 7.1 mΩ cm 2 , respectively. This increase is attributed to the accumulation of Mg and MgO at the Cr 2 O 3 /Ga 2 O 3 interface as observed from the time-of-flight secondary ion mass spectrometry analysis. These findings inform future design strategies of UWBG semiconductor devices for harsh environment operation and underscore the need for further reliability assessments for β-Ga 2 O 3 -based devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Compositionally complex carbide ceramics: A perspective on irradiation damage

Extensive experimental and computational studies have demonstrated outstanding physical and chemical properties of the novel materials of compositionally complex carbides (CCCs), enabling their promising applications in advanced fission and fusion energy systems. This perspective provides a comprehensive overview of radiation damage behavior reported in the literature to understand the fundamental mechanisms related to the impact of multi-principal metal components on phase stability, irradiation-induced defect clusters, irradiation hardening, and thermal conductivity of compositionally complex carbides. Several future research directions are recommended to critically evaluate the feasibility of designing and developing new ceramic materials for extreme environments using the transformative “multi-principal component” concept. Compared to the existing materials for nuclear applications including stainless steels, nickel alloys, ZrC, SiC, and potentially high-entropy alloys, as well as certain other compositionally complex ceramic families. CCCs appear to be more resistant to amorphization, growth of irradiation defect clusters, and void swelling.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of Pd alloying on structural, electronic and magnetic properties of L1 0 Fe–Ni

We present a systematic study of the effect of Pd-alloying on phase stability, electronic structure, and elastic properties in L1 0 Fe–Ni using density-functional theory. Being from the same group of the periodic table, Pd is the best candidate for chemical alloying. The Fe–Ni/Fe–Pd/Ni–Pd bond-length increases with increasing Pd-concentration, which weakens the hybridization between low lying energy states below Fermi-level. The reduced hybridization decreases the relative thermodynamic stability of L1 0 Fe(Ni 1–x Pd x ) until x = 0.75. Beyond this concentration, the relative stability gets enhanced, which is attributed to a unique change in the lattice distortion (c/a). The elastic properties show a non-monotonous behavior as a function of x, which is again due to a specific change-over in the uniaxial strain. We found that Pd alloying increases the local Fe moment and structural anisotropy of L1 0 FeNi, which are important for applications such as microwave absorption, refrigeration systems, recording devices, imaging and sensors. Here, we believe that the present study for the chemical alloying effect can provide critical insights toward the understanding of electronic-structure and elastic behavior of other technologically important materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Tuning the room temperature ferromagnetism in Fe 5 GeTe 2 by arsenic substitution

In order to tune the magnetic properties of the cleavable high-Curie temperature ferromagnet Fe$_{5-x}$GeTe 2 , the effect of increasing the electron count through arsenic substitution has been investigated. Small additions of arsenic (2.5% and 5%) seemingly enhance ferromagnetic order in polycrystalline samples by quenching fluctuations on one of the three magnetic sublattices, whereas larger As concentrations decrease the ferromagnetic Curie temperature (T C ) and saturation magnetization. Furthermore, this work also describes the growth and characterization of Fe 4.8 AsTe 2 single crystals that are structurally analogous to Fe$_{5-x}$GeTe 2 but with some phase stability complications. Magnetization measurements reveal dominant antiferromagnetic behavior in Fe 4.8 AsTe 2 with a Néel temperature of $T_{\textrm{N}} \approx$ 42 K. A field-induced spin-flop below T N results in a switch from negative to positive magnetoresistance, with significant hysteresis causing butterfly-shaped resistance loops. In addition to reporting the properties of Fe 4.8 AsTe 2 , this work shows the importance of manipulating the individual magnetic sublattices in Fe$_{5-x}$GeTe 2 and motivates further efforts to control the magnetic properties in related materials by fine tuning of the Fermi energy or crystal chemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Understanding intercalation compounds for sodium-ion batteries and beyond

We report that intercalation compounds are popular candidate electrode materials for sodium-ion batteries and other ‘beyond lithium-ion’ technologies including potassium- and magnesium-ion batteries. We summarize first-principles efforts to elucidate the behaviour of such compounds in the layered and spinel structures. Trends based on the size and valence of the intercalant and the ionicity of the host are sufficient to explain phase stability and ordering phenomena, which in turn determine the equilibrium voltage profile. For the layered structures, we provide an overarching view of intercalant orderings in prismatic coordination based on antiphase boundaries, which has important consequences for diffusion. We examine details of stacking sequence transitions between different layered structures by calculating stacking fault energies and discussing the nature of dislocations. A better understanding of these transitions will likely aid the development of batteries with improved cyclability. This article is part of a discussion meeting issue ‘Energy materials for a low carbon future’.

25 ENERGY STORAGE↗
DOE OSTI2026

Achieving uniaxial magnetic anisotropy in Ce2⁢Fe17⁢N3 through Co- and Sm-substitution

Th2⁢Zn17−type structure-based permanent magnets, such as Sm2⁢Fe17⁢N3, offer strong potential as alternatives to neodymium magnets (NdFeB), but their practical use is limited by phase stability and the scarcity of Sm. Ce-based counterparts, particularly Ce2⁢Fe17⁢N3, are attractive low-cost candidates, yet their intrinsic planar magnetic anisotropy restricts permanent-magnet performance. Here, we induce uniaxial magnetic anisotropy in Ce2⁢Fe17⁢N3 through two approaches: (i) Co substitution on the Fe sublattice and (ii) partial substitution of Ce with Sm. Combined density functional theory and experimental results show that both strategies modify the 3⁢𝑑–4⁢𝑓 interactions and band filling, yielding magnetization values up to ∼1.2T and magnetocrystalline anisotropy energies exceeding 1MJ/m3 for Co-alloyed compositions, with significantly larger anisotropy achieved upon Sm substitution. In addition, the Sm-substituted Ce2⁢Fe17⁢N3 samples exhibit enhanced high-temperature stability compared to Sm2⁢Fe17⁢N3. These findings demonstrate that Ce2⁢Fe17⁢N3-based alloys can deliver magnetic performance suitable for permanent-magnet applications while reducing cost and reliance on critical rare-earth elements, and they provide practical design guidelines for rare-earth-lean magnets for energy and industrial applications.

Pokhrel, Nabaraj [ORNL] (ORCID:0000000328283076)↗
DOE OSTI2017

Retrieval of parameters of few-cycle laser pulses from high-energy photoelectron spectra of atoms by a genetic algorithm

According to the quantitative rescattering theory, the laser features are imbedded in the returning electron wave packets. By analyzing high-energy photoelectron wave packets on the two sides of the linearly polarization axis we can retrieve the experimental laser pulse irrespective of the atomic targets. Laser parameters including its carrier-envelope phase, pulse duration, and peak intensity can be retrieved within a small range simultaneously from the output of the genetic algorithm. Finally, this is a simple direct retrieval method for characterizing a phase-stabilized few-cycle laser pulse based only on one set of photoelectron spectra.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Response of the mode Grüneisen parameters with anisotropic compression: A pressure and temperature dependent Raman study of β-Sn

The lattice dynamic response of body-centered tetragonal beta-Sn (I4 1 /amd) under high-pressure and temperature conditions is determined using experimental optical vibration modes. Here, Raman scattering is used to map the phase stability region of beta-Sn to perform mode Gruneisen analysis, and we demonstrate the necessity of an optical intensity calibration for Raman thermometry. The Gruneisen tensor is evaluated along a set of isotherms to address shortcomings of single-mode Gruneisen parameters with respect to anisotropic deformations of this tetragonal structured soft metal. The changes observed here in the Gruneisen tensor as a function of temperature are related to anharmonicity and denote potential criteria for the onset of premelting.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗