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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 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Wake-up and fatigue mechanisms in ferroelectric Hf 0.5 Zr 0.5 O 2 films with symmetric RuO 2 electrodes

In this work, the mechanisms leading to wake-up and fatigue in ferroelectric hafnium zirconium oxide thin film devices with symmetric RuO 2 electrodes are investigated via polarization, relative permittivity, dielectric nonlinearity, pyroelectric coefficient, and microfocus X-ray diffraction (XRD) measurements. The devices are observed to wake-up for up to 10 3 bipolar pulsed field cycles, after which fatigue occurs with the polarization approaching zero following 10 8 cycles. Wake-up is accompanied by a decrease in both high-field permittivity and hysteresis loop pinching and an increase in pyroelectric coefficient, indicating that the wake-up process involves a combination of transformations from the tetragonal to the orthorhombic phase and domain depinning from defect redistribution. Fatigue is observed to coincide with an increase in irreversible domain wall motion and a decrease in pyroelectric coefficient. Finite pyroelectric coefficients are measured on fully fatigued devices, indicating that domain pinning is a strong contributor to fatigue and that fatigued devices contain domain structures that are unable to switch under the fields applied for measurement. Microfocus XRD patterns measured on each device reveal that the phase constitution is qualitatively unaffected by the field cycling and resultant polarization fatigue. This data indicates that the wake-up process has contributions from both phase transformations and domain depinning, whereas the fatigue process is driven primarily by domain pinning, and the near-zero measured switchable polarization is actually a poled device with immobile domains. These observations provide insight into the physical changes occurring during field cycling of HfO 2 -based ferroelectrics while examining a possible oxide electrode material for silicon CMOS device implementation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivatives of a free energy function. The stability, accuracy and robustness of numerical methods to solve these PDEs are sensitive to the particular functional representations of the free energy. In this communication we investigate the influence of different representations of thermodynamic data on phase field computations of diffusion and two-phase reactions in the solid state. First-principles statistical mechanics methods were used to generate realistic free energy data for HCP titanium with interstitially dissolved oxygen. While Redlich-Kister polynomials have formed the mainstay of thermodynamic descriptions of multi-component solids, they require high order terms to fit oscillations in chemical potentials around phase transitions. Here, we demonstrate that high fidelity fits to rapidly fluctuating free energy functions are obtained with spline functions. As a result, spline functions that are many degrees lower than Redlich-Kister polynomials provide equal or superior fits to chemical potential data and, when used in phase field computations, result in solution times approaching an order of magnitude speed up relative to the use of Redlich-Kister polynomials.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Stability of organometal perovskites with organic overlayers

The air-stability of vapour-phase-deposited methylammonium lead triiodide (CH{sub 3}NH{sub 3}PbI{sub 3}) perovskite thin films has been studied using X-ray diffraction. It is found that the perovskite structure without organic coating decomposes completely within a short period of time (∼two days) upon exposure to ambient environment. The degradation of the perovskite structure is drastically reduced when the perovskite films are capped with thin N,N′-Di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine (NPB) films. We discovered that the amount of lead iodide (PbI{sub 2}), a product of the degradation, grows as a function of time in a sigmoidal manner. Further mathematical modeling analysis shows that the perovskite degradation follows the Avrami equation, a kinetics theory developed for quantifying phase transformations in solid-state materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Multiframe X-ray diffraction on the OMEGA EP laser

A method of measuring multiple temporally resolved powder x-ray diffraction measurements during a single dynamic compression laser experiment has been demonstrated on the OMEGA EP laser. Up to four time-gated snapshots of the x-ray diffraction pattern are collected on an ultrafast x-ray framing camera with a 2θ scattering angle coverage of 48°–65° and 400-ps temporal resolution with the potential for 10°–160° and 200-ps resolution. X-ray diffraction snapshots capture the transformation to a high-pressure β phase in ramp-compressed Zr, constraining the atomic structure and pressure–density equation-of-state in a single shot. Here, this platform will be used to constrain transition pressures, understand the role of kinetics, and verify the existence of hysteresis and metastability on phase transformations at the lattice level under single-shot dynamic compression.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

Beta-induced decrease in the content of the Si-II, Si-XII, Si-III, and α-Si silicon phases formed under an indenter

Volumes of the metastable Si-II, Si-XII, Si-III, and α-Si silicon phases in a locally deformed (Berkovich pyramid) region of unirradiated and beforehand irradiated Si single crystals are quantitatively estimated. Experimental data obtained by Raman spectroscopy and in situ detection of Si-I → Si-II silicon phase transformations under an indenter are used to calculate the volumes. The preliminary irradiation of silicon by β particles from a {sup 90}Sr–{sup 90}Y source (fluence F = 3.24 × 10{sup 10} cm{sup –2}, intensity I = 1.8 × 10{sup 5} cm{sup –2} s{sup –1}) reduces the volume of these phases by a factor of more than 1.5.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Microstructure and phase evolution in single phase CuInSe{sub 2} particles synthesized using elemental precursors

This paper reports solid-state formation reaction pathways for CuInSe{sub 2} particles synthesized by ultrasonic irradiation of elemental precursors followed by thermal annealing. Effective heat of formation (EHF) model is used to predict the first formed and consecutively formed phases of Cu+Se, In+Se compounds. The XRD patterns showed that CuSe and In{sub 4}Se{sub 3} phases are formed by ultrasonication of Cu+Se and In+Se precursors as predicted by the EHF model. As-sonicated Cu+In+Se precursors are thermally annealed and the CuInSe{sub 2} reaction is investigated based on the crystallographic relation between the binary phases. According to this model, when either CuSe{sub 2} or In{sub 4}Se{sub 3} phases are involved in the CuInSe{sub 2} formation, the reaction is categorized under suppressed reactions due to the missing epitaxial relation. An activated reaction is reported between CuSe and InSe phases due to the epitaxial match. The experimental findings support the crystallographic model by the completion of CuInSe{sub 2} formation reaction at 350 °C annealing temperature, which is after the phase transformation of CuSe{sub 2} to CuSe at 342 °C. - Graphical abstract: Ultrasonically irradiation and thermally annealing of Cu+In+Se mixture result in nanocrystalline CuInSe{sub 2} particles due to the proposed reaction pathways. - Highlights: • Nanocrsytalline CuInSe{sub 2} particles are synthesized from elemental precursors. • Sonochemistry is successfully utilized to prepare binary selenide phases. • Nanocrystalline CuInSe{sub 2} phase started to form with thermal annealing at 250 °C. • Single phase CuInSe{sub 2} is achieved at 350 °C.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Electric Field–Controlled Multistep Proton Evolution in H x SrCoO 2.5 with Formation of H–H Dimer

Ionic evolution–induced phase transformation can lead to wide ranges of novel material functionalities with promising applications. Here, using the gating voltage during ionic liquid gating as a tuning knob, the brownmillerite SrCoO2.5 is transformed into a series of protonated HxSrCoO2.5 phases with distinct hydrogen contents. The unexpected electron to charge-neutral doping crossover along with the increase of proton concentration from x = 1 to 2 suggests the formation of exotic charge neutral H–H dimers for higher proton concentration, which is directly visualized at the vacant tetrahedron by scanning transmission electron microscopy and then further supported by first principles calculations. Although the H–H dimers cause no change of the valency of Co2+ ions, they result in clear enhancement of electronic bandgap and suppression of magnetization through lattice expansion. These results not only reveal a hydrogen chemical state beyond anion and cation within the complex oxides, but also suggest an effective pathway to design functional materials through tunable ionic evolution.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Synergistic Doping and Intercalation: Realizing Deep Phase Modulation on MoS 2 Arrays for High-Efficiency Hydrogen Evolution Reaction

A synergistic N doping plus PO 4 3- intercalation strategy is used to induce high conversion (ca. 41%) of 2H-MoS 2 into 1T-MoS, which is much higher than single N doping (ca. 28 %) or single PO 4 3- intercalation ca. 10%). A scattering mechanism is proposed to illustrate the synergistic phase transformation from the 2H to the 1T phase, which was confirmed by synchrotron radiation and.spherical aberration TEM. To further enhance reaction kindies, the designed (N, PO 4 3- )-MoS 2 nanosheds are combined with conductive vertical graphene (VG) skeleton forming binder-free arrays fir high efficiencyhydrogen evolution reaction (HER). Owing 10 the decreased band gap, lower d-band censer, and smaller hydrogen adsorption/desorption energy, the designed (NPO 4 3- )-MoSJVG electrode shows excellent HER perfor mance with a lower Tafel slope and overpotential than N-MoS 2 /VG, PO 4 3- -MoS 2 /VG counterparts, and other Mo-base catalysts in the literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Magnetic field control of microstructural development in melt-spun Pr 2 Co 14 B

In the processing of commercial rare earth permanent magnets, use of external magnetic fields is limited mainly to the alignment of anisotropic particles and the polarization of the finished magnets. Here we explore the effects of high magnetic fields on earlier stages of magnet synthesis, including the crystallization and chemical phase transformations that produce the 2:14:1 phase in the Pr-Co-B system. Pr 2 Co 14 B alloys produced by melt-spinning were annealed in the presence of strong applied magnetic fields (H=90 kOe). The resulting materials were characterized by x-ray diffraction, electron microscopy, and magnetization measurements. We find that magnetic fields suppress the nucleation and growth of crystalline phases, resulting in significantly smaller particle sizes. In addition, magnetic fields applied during processing strongly affects chemical phase selection, suppressing the formation of Pr 2 Co 14 B and α-Co in favor of Pr 2 Co 17 . Here, the results demonstrate that increased control over key microstructural properties is achievable by including a strong magnetic field as a processing parameter for rare-earth magnet materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

PBE-GGA predicts the B8↔B2 phase boundary of FeO at Earth’s core conditions

FeO is a crucial component of the Earth’s core, and its thermodynamic properties are essential to developing more accurate core models. It is also a notorious correlated insulator in the NaCl-type (B1) phase at ambient conditions. It undergoes two polymorphic transitions at 300 K before it becomes metallic in the NiAs-type (B8) structure at ~100 GPa. Although its phase diagram is not fully mapped, it is well established that the B8 phase transforms to the CsCl-type (B2) phase at core pressures and temperatures. Here, we report a successful ab initio calculation of the B8↔B2 phase boundary in FeO at Earth’s core pressures. We show that fully anharmonic free energies computed with the Perdew–Burke–Ernzerhof-generalized gradient approximation coupled with thermal electronic excitations reproduce the experimental phase boundary within uncertainties at P > 255 GPa, including the largely negative Clapeyron slope of –52 MPa/K. This study validates the applicability of a standard density functional theory functional to FeO under Earth’s core conditions and demonstrates the theoretical framework that enables complex predictive studies of this region.

58 GEOSCIENCES↗
DOE OSTI2022

Exceptional fracture toughness of CrCoNi-based medium- and high-entropy alloys at 20 kelvin

Medium- and high-entropy alloys based on the CrCoNi-system have been shown to display outstanding strength, tensile ductility and fracture toughness (damage-tolerance properties), especially at cryogenic temperatures. Here we examine the J Ic and (back-calculated) K JIc fracture toughness values of the face-centered cubic, equiatomic CrCoNi and CrMnFeCoNi alloys at 20 K. At flow stress values of ~1.5 GPa, crack-initiation K JIc toughnesses were found to be exceptionally high, respectively 235 and 415 MPa√m for CrMnFeCoNi and CrCoNi, with the latter displaying a crack-growth toughness K ss exceeding 540 MPa√m after 2.25 mm of stable cracking, which to our knowledge is the highest such value ever reported. Characterization of the crack-tip regions in CrCoNi by scanning electron and transmission electron microscopy reveal deformation structures at 20 K that are quite distinct from those at higher temperatures and involve heterogeneous nucleation, but restricted growth, of stacking faults and fine nanotwins, together with transformation to the hexagonal closed-packed phase. The coherent interfaces of these features can promote both the arrest and transmission of dislocations to generate respectively strength and ductility which strongly contributes to sustained strain hardening. Indeed, we believe that these nominally single-phase, concentrated solid-solution alloys develop their fracture resistance through a progressive synergy of deformation mechanisms, including dislocation glide, stacking-fault formation, nano-twinning and eventually in situ phase transformation, all of which serve to extend continuous strain hardening which simultaneously elevates strength and ductility (by delaying plastic instability), leading to truly exceptional resistance to fracture.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Dimensional stability considerations for cryogenic metals

Work performed as part of an effort to identify, and where possible separate out, some of the factors that contribute to dimensional stability in cryogenic wind tunnel models is reported. Initial problems were encountered with two dimensional models made of 15-5 PH stainless steel, which warped significantly after being subjected to cryogenic testing in the 0.3 Meter Transonic Cryogenic Tunnel. Subsequently, an effort was undertaken to investigate the mechanisms that could cause model warpage during cryogenic testing. The two basic mechanisms that can lead to warpage are (1) metallurgical structural instability in which one phase transforms partially or fully into a second phase which has a different crystal structure and volume, and (2) deformation due to the creation, or relief, of unbalanced induced or residual stresses. In the case of the 15-5 PH airfoils, it is highly probable that metallurgical instability was responsible for most of the observed warpage. A particular specimen configuration was established for use in the systematic evaluation of the factors influencing warpage. Preliminary studies of a specimen made of VASCOMAX 200 suggest the possibility of manipulating the stresses in the surface layers by appropriate combinations of milling and grinding steps. This opens up the possibility of correcting or establishing the required surface profile of an airfoil.

Wigley, D. A.↗
NASA NTRS2015

Jarosite in Gale Crater, Mars: The Importance of Temporal and Spatial Variability and Implications for Habitiability

The Curiosity rover has recently found evidence for small amounts of jarosite, a ferric sulfate, in the Pahrump Hills region at the base of Aeolis Mons (Mount Sharp), Gale crater. While jarosite has been described previously at other locations on Mars, including several sites at Meridiani Planum (explored by the Opportunity rover; and Mawrth Vallis (by remote MRO-CRISM observations; this is the first identification in Gale. Jarosite is interpreted to be a mineral indicator of acidic conditions (pH less than 4; on Earth, it is most commonly found in acid rock-drainage or acid sulfate soil environments. However, jarosite has also been described from a number of terrestrial environments where widespread acidic conditions are not prevalent. As a case study, we describe here an occurrence of sedimentary pyrite nodules that have been variably oxidized in situ to gypsum, schwertmannite, K-/Na-jarosite and iron oxides in a polar desert environment on Devon Island, Nunavut, Canada. Remarkably, these nodules occur in loosely consolidated carbonate sediments, which would have required a higher pH environment at their time of formation and deposition. Thus, acidic conditions may only exist at a small (sub-cm) scale or in a restricted temporal window in an otherwise well-buffered environment. On Devon Island, the jarosite occurs in the most oxidized nodules and is never associated directly with pyrite. Schwertmannite, a metastable iron oxyhydroxysulfate that can form at pH higher than that required for jarosite, occurs in association with partially oxidized pyrite. The paragenetic sequence observed here suggests initial formation of schwertmannite and late-stage precipitation of jarosite in restricted micro-environments, possibly forming via transformation of an amorphous schwertmannite-like phase. While the carbonate environment on Devon Island differs significantly from that of Gale crater, i.e., where we find predominantly basaltic sedimentary rocks, this terrestrial analog provides insight into the significance of jarosite with respect to habitability. For example, the variable abundance of jarosite on Mars and possibly in Gale crater points to potentially localized conditions favorable for jarosite formation. Interestingly, small amounts of sulfide minerals have also been detected by Curiosity at Yellowknife Bay; oxidation of sulfide minerals at Pahrump could explain the presence of small amounts of jarosite. The iron-rich rocks at Pahrump may also represent relatively altered basaltic sediments, or they could be sediments that were altered further by a fluid with a distinct, possibly more acidic, composition. In addition, the abundance of iron-rich amorphous material in Gale rocks allows for the possibility that pre-cursor, iron-bearing phases transform to jarosite post-depositionally. Thus, the occurrence of jarosite at Pahrump could reflect changing paleoenvironmental conditions, though continuing study of its context and textural relationships should provide a fuller understanding of the significance of this mineral to past fluid compositions and past habitability at Gale crater.

Leveille, R. J.↗
DOE OSTI2017

Calculation of Thermodynamic Parameters and Degree of Ionization of Nitrogen and Its Mixtures with Argon in Typical Single-Bubble Sonoluminescence Conditions

The results of numerical simulation of the behavior of a system consisting of a spherical bubble filled with nitrogen or its mixtures with argon and surrounding water under external influence typical of experimental study of single-bubble sonoluminescence are presented. Comparison of the results of calculations and experiments shows that gas heated at the bubble compression stage cannot be regarded as the only source of radiation. This circumstance requires the presence of other, basic, sources. In the polarization model, this is the channel of electrical breakdown in a liquid. Possible electrical effects accompanying the liquid−solid phase transformation in water near the moment of the maximum compression of the bubble are assumed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Effect of Ni content on the microstructure and mechanical properties of weld metal with both-side submerged arc welding technique

Highlights: • This manuscript primarily studied the effects of Ni content on the K65 weld metals; • Increase Ni content could significantly improve the strength and low temperature impact toughness of the weld metal. • The beneficial effect of Ni is attributed to its positive effect on phase transformation. • GBF keeps K-S or N-W relations only with one austenite and the variants belong to the same bain group are two reasons. • The M/A islands are considered to be another reason for the reduced toughness. - Abstract: The effects of nickel (Ni) content on the mechanical properties and microstructure evolution in the weld metals of commercial K65 oil and gas pipeline steel were studied. Increase Ni content could significantly improve the strength and low temperature impact toughness (−40 °C and −60 °C) of the weld metal. The above influences of Ni were attributed to the formation of predominant acicular ferrite (AF), at the expense of grain boundary ferrite (GBF), ferrite side plates (FSP) and martensite/austenite (M/A) constituent in weld metal. EBSD results indicated that GBF keeps K-S or N-W relations only with the prior austensite grain that belongs to one side of the grain boundary and the variants belong to the same bain group which always forms low angle boundary. Moreover, the retained austenite as one part of M/A constituent was mainly found in the weld metal with lower Ni content. It indicated that the transformation process could be promoted more completely by the increase of Ni content. The mechanism of the toughness improvement brought by Ni increasing was ascribed to the relatively uniform transformation to final microstructure, which reduces the appearance of GBF and M/A constituents.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Strain Localization during Diametral Compression of ZrO{sub 2}(Y{sub 2}O{sub 3}) Ceramics

Deformation behavior of ZrO{sub 2}−Y{sub 2}O{sub 3} ceramics under conditions of diametral compression has been studied by method of digital image correlation. Spatiotemporal patterns of strain localization along the axis of a deformed sample (ε{sub xx}(x)) and across this axis (ε{sub yy}(y)) were obtained. It is established that the ε{sub xx} and ε{sub yy} deformations accumulated during the diametral compression test are inhomogeneously distributed over the sample. This is manifested by variation of the microstructure characteristics such as the size of the coherently diffracting domains of a tetragonal phase and microstresses and leads to the tetragonal–monoclinic phase transformation. This pattern of strain localization is correlated with the observed inhomogeneity of microstresses arising in the material volume.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Sculpting Nanoscale Functional Channels in Complex Oxides Using Energetic Ions and Electrons

The formation of metastable phases has attracted significant attention because of their unique properties and potential functionalities. In the present study, we demonstrate the phase conversion of energetic-ion-induced amorphous nanochannels/tracks into a metastable defect fluorite in A 2 B 2 O 7 structured complex oxides by electron irradiation. Through in situ electron irradiation experiments in a scanning transmission electron microscope, we observe electron-induced epitaxial crystallization of the amorphous nanochannels in Yb 2 Ti 2 O 7 into the defect fluorite. This energetic-electron-induced phase transformation is attributed to the coupled effect of ionization-induced electronic excitations and local heating, along with subthreshold elastic energy transfers. We also show the role of ionic radii of A-site cations (A = Yb, Gd, and Sm) and B-site cations (Ti and Zr) in facilitating the electron-beam-induced crystallization of the amorphous phase to the defect-fluorite structure. The formation of the defect-fluorite structure is eased by the decrease in the difference between ionic radii of A- and B-site cations in the lattice. Molecular dynamics simulations of thermal annealing of the amorphous phase nanochannels in A 2 B 2 O 7 draw parallels to the electron-irradiation-induced crystallization and confirm the role of ionic radii in lowering the barrier for crystallization. Furthermore, these results suggest that employing guided electron irradiation with atomic precision is a useful technique for selected area phase formation in nanoscale printed devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Cu-PDC-bpa solid coordination frameworks (PDC=2,5-pyrindinedicarboxylate; bpa=1,2-DI(4-pyridil)ethane)): 2D and 3D structural flexibility producing a 3-c herringbone array next to ideal

Combination of polycarboxylate anions and dipyridyl ligands is an effective strategy to produce solid coordination frameworks (SCF) which are crystalline materials based on connections between metal ions through organic ligands. In this context, this work is focused on two novel Cu{sup II}-based SCFs exhibiting PDC (2,5-pyridinedicarboxylate) and bpa (1,2-di(4-pyridyl)ethane), being the first structures reported in literature containing both ligands. Chemical formula are [Cu{sub 2}[(PDC){sub 2}(bpa)(H{sub 2}O){sub 2}]·3H{sub 2}O·DMF (1), and [Cu{sub 2}(PDC){sub 2}(bpa)(H{sub 2}O){sub 2}]·7H{sub 2}O (2), where DMF is dimethylformamide. Compounds 1 and 2 have been characterized by means of X-ray diffraction (XRD), infrared spectroscopy (IR), thermogravimetric (TG) analysis, differential thermal analysis (DTA) and dielectric measurements. The crystallographic analysis revealed that compounds 1 and 2 can be described as herringbone-type layers formed by helicoidal Cu-PDC-Cu chains connected through bpa ligands. Solvent molecules are crystallized between the layers, providing the inter-layer connections through hydrogen bonds. Differences between both compounds are attributable to the flexibility of bpa (in 2D) as well as to the 3D packing of the layers which is solvent dependent. This fact results in the fact that compound 2 is the most regular 3-c herringbone array reported so far. The structural dynamism of these networks is responsible for the crystalline to-amorphous to-crystalline (CAC) transformation from compound 1 to compound 2. Crystallochemical features for both compounds have also been studied and compared to similar 3-connected herringbone-arrays. - Graphical abstract: Cu-PDC-bpa 3-c herringbone arrays. - Highlights: • The most ideal herringbone array reported so far is a Cu-PDC-bpa SCF. • Conformational freedom of bpa results in 2D and 3D flexibility of the SCFs. • The flexibility of the SCFs is related to a phase transformation. • Dielectric measurements confirm the mobility of guest solvent molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗