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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Terahertz detection of magnetic field-driven topological phase transition in HgTe-based transistors

We report on terahertz photoconductivity under magnetic field up to 16 T of field effect transistor based on HgTe quantum well (QW) with an inverted band structure. We observe pronounced cyclotron resonance and Shubnikov-de Haas-like oscillations, indicating a high mobility electron gas in the transistor channel. We discover that nonlinearity of the transistor channel allows for observation of characteristic features in photoconductivity at critical magnetic field corresponding to the phase transition between topological quantum spin Hall and trivial quantum Hall states in HgTe QW. Our results pave the way towards terahertz topological field effect transistors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

Environment and evolution of a cold-frontal mesoscale convective system

Data obtained from the June 26-27, 1985 period of the Kansas-Oklahoma PRE-STORM field phase are employed to describe the evolution of a mesoscale convective system (MCS) responsible for a heavy rainfall event over a large portion of Oklahoma and Kansas. In the case examined, the eastward advancement of deep convection was aided by the formation of a series of nearly parallel rainbands before the main precipitation area. These rainbands, which developed in a field of boundary layer cloud streets, without the assistance of gust-front convergence, redefined the leading edge of the MCS and became the locus of the most intense convection in the precipitation system.

Trier, Stanley B.↗
DOE OSTI2017

Preconditioned steepest descent methods for some nonlinear elliptic equations involving p-Laplacian terms

We describe and analyze preconditioned steepest descent (PSD) solvers for fourth and sixth-order nonlinear elliptic equations that include p-Laplacian terms on periodic domains in 2 and 3 dimensions. The highest and lowest order terms of the equations are constant-coefficient, positive linear operators, which suggests a natural preconditioning strategy. Such nonlinear elliptic equations often arise from time discretization of parabolic equations that model various biological and physical phenomena, in particular, liquid crystals, thin film epitaxial growth and phase transformations. The analyses of the schemes involve the characterization of the strictly convex energies associated with the equations. We first give a general framework for PSD in Hilbert spaces. Based on certain reasonable assumptions of the linear pre-conditioner, a geometric convergence rate is shown for the nonlinear PSD iteration. We then apply the general theory to the fourth and sixth-order problems of interest, making use of Sobolev embedding and regularity results to confirm the appropriateness of our pre-conditioners for the regularized p-Lapacian problems. Our results include a sharper theoretical convergence result for p-Laplacian systems compared to what may be found in existing works. We demonstrate rigorously how to apply the theory in the finite dimensional setting using finite difference discretization methods. Numerical simulations for some important physical application problems – including thin film epitaxy with slope selection and the square phase field crystal model – are carried out to verify the efficiency of the scheme.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Effect of Al content on structure and mechanical properties of the Al{sub x}CrNbTiVZr (x = 0; 0.25; 0.5; 1) high-entropy alloys

In present study, structure and mechanical properties of the Al{sub x}CrNbTiVZr (x = 0; 0.25; 0.5; 1) high-entropy alloys after arc melting and annealing at 1200 °C for 24 h are investigated. The CrNbTiVZr alloy is composed of body centered cubic (bcc) and C15 (face centered cubic) Laves phases while the Al{sub x}CrNbTiVZr (x = 0.25; 0.5; 1) alloys consist of bcc and two C14 (hexagonal close packed) Laves phases with different chemical compositions. Thermodynamic modeling predicts existence of two phases – bcc and C15 Laves phase and broadening of single bcc phase field due to Al addition. The density of the alloys decreases with the increase of Al content. The alloys are found to be extremely brittle at room temperature and 600 °C. The alloys have high strength at temperatures of 800–1000 °C. For example, yield strength at 800 °C increases from 440 MPa for the CrNbTiVZr alloy to 1250 MPa for the AlCrNbTiVZr alloy. The experimental phase composition of the Al{sub x}CrNbTiVZr alloys is compared with predicted equilibrium phases and the factors governing the transformation of C15 to C14 Laves phases due to Al addition to the CrNbTiVZr alloy analyzed. Specific properties of the alloys are compared with other high-entropy alloys and commercial Ni-based superalloys. - Highlights: •Al{sub x}CrNbTiVZr (x = 0; 0.25; 0.5; 1) alloys are arc melted and annealed at 1200 °C. •The CrNbTiVZr alloy has bcc and C15 Laves phases. •The Al-containing alloys are composed of bcc and two C14 Laves phases. •The alloys demonstrate high specific strength at temperatures of 800 °C and 1000 °C. •The strength of the alloys increases in proportion with increase of Al content.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Transient Terahertz Oscillations During Photoinduced Polarization Topology Reconfiguration in Ferroelectric Superlattices

Terahertz resonances embedded in crystalline heterostructures could close a spectral gap between conventional electronics and photonics while opening new windows on non-equilibrium lattice dynamics. We show that femtosecond optical screening of the depolarization field in epitaxial PbTiO3/SrTiO3 superlattices launches a collective polar mode that oscillates near 1 THz and coherently spans the entire mini-Brillouin zone. Wave-vector-resolved pump–probe X-ray diffraction resolves a nearly dispersion-less oscillation at 0.87 THz and 0.94 THz at the zone boundary and zone center, respectively, persisting for ~2.5 ps, corresponding to a weakly damped resonance. Dynamical phase-field simulations reveal the origin of the mode to mesoscopic rotation of closure-domain textures during the photo-excited transition from an unscreened to a screened electrostatic state. Varying the PbTiO3 and SrTiO3 ratio tunes the mode frequency continuously from 0.9 to 1.4 THz, providing a quantitative design rule for frequency-selectable THz oscillators in ferroelectric heterostructures. By coupling nanoscale polarization reconfiguration to long-wavelength coherent dynamics, this work establishes depolarization-field engineering to topology-driven THz functionality and expanding the landscape of collective lattice dynamics.

Sri Gyan, Deepankar [Univ. of Wisconsin, Madison, ↗
DOE OSTI2017

Role of flexoelectric coupling in polarization rotations at the a-c domain walls in ferroelectric perovskites

Ferroelectric and ferroelastic domain walls play important roles in ferroelectric properties. However, their couplings with flexoelectricity have been less understood. Here, we applied phase-field simulation to investigate the flexoelectric coupling with ferroelectric a/c twin structures in lead ziconate titanate thin films. Local stress gradients were found to exist near twin walls that created both lateral and vertical electric fields through the flexoelectric effect, resulting in polarization inclinations from either horizontal or normal orientation, polarization rotation angles deviated from 90°, and consequently highly asymmetric a/c twin walls. Furthermore, by tuning the flexoelectric strengths in a reasonable range from first-principles calculations, we found that the transverse flexoelectric coefficient has a larger influence on the polarization rotation than longitudinal and shear coefficients. And as polar rotations that commonly occur at compositional morphotropic phase boundaries contribute to the piezoelectric enhancement, this work calls for further exploration of alternative strain-engineered polar rotations via flexoelectricity in ferroelectric thin films.

36 MATERIALS SCIENCE↗
NASA NTRS1991

PEM-West trajectory climatology and photochemical model sensitivity study prepared using retrospective meteorological data

Trajectory and photochemical model calculations based on retrospective meteorological data for the operations areas of the NASA Pacific Exploratory Mission (PEM)-West mission are summarized. The trajectory climatology discussed here is intended to provide guidance for flight planning and initial data interpretation during the field phase of the expedition by indicating the most probable path air parcels are likely to take to reach various points in the area. The photochemical model calculations which are discussed indicate the sensitivity of the chemical environment to various initial chemical concentrations and to conditions along the trajectory. In the post-expedition analysis these calculations will be used to provide a climatological context for the meteorological conditions which are encountered in the field.

Merrill, John T.↗
DOE OSTI2017

Visualization of lithium-ion transport and phase evolution within and between manganese oxide nanorods

Multiple lithium-ion transport pathways and local phase changes upon lithiation in silver hollandite are revealed via in situ microscopy including electron diffraction, imaging and spectroscopy, coupled with density functional theory and phase field calculations. Here, we report unexpected inter-nanorod lithium-ion transport, where the reaction fronts and kinetics are maintained within the neighbouring nanorod. Notably, this is the first time-resolved visualization of lithium-ion transport within and between individual nanorods, where the impact of oxygen deficiencies is delineated. Initially, fast lithium-ion transport is observed along the long axis with small net volume change, resulting in two lithiated silver hollandite phases distinguishable by orthorhombic distortion. As a result, a slower reaction front is observed, with formation of polyphase lithiated silver hollandite and face-centred-cubic silver metal with substantial volume expansion. Our results indicate lithium-ion transport is not confined within a single nanorod and may provide a paradigm shift for one-dimensional tunnelled materials, particularly towards achieving high-rate capability.

25 ENERGY STORAGE↗
DOE OSTI2021

Migration of inclusions in a matrix due to a spatially varying interface energy

An interfacial energy can be a function of a bulk field such as temperature or electric field. Here we find that in a system with a gradient in temperature or electric potential, the resulting variation in interfacial energy can induce a particle to migrate by either surface or bulk diffusion. For a circular particle under a constant unidirectional gradient in the bulk field, the field dependence of the interfacial energy induces a circular particle to move as a circle at a constant velocity along the direction from higher to lower interfacial energy. A linear stability analysis of this steady state migration suggests that perturbations will damp out as time evolves, and thus under these conditions a migrating circular particle is morphologically stable. Other spatial distributions of interface energy can lead to the distortion of an initially circular shaped particle during migration. A phase field model is developed that captures these distortions and verifies the theoretical results mentioned above.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Real-space imaging of periodic nanotextures in thin films via phasing of diffraction data

New properties and exotic quantum phenomena can form due to periodic nanotextures, including Moire patterns, ferroic domains, and topologically protected magnetization and polarization textures. Despite the availability of powerful tools to characterize the atomic crystal structure, the visualization of nanoscale strain-modulated structural motifs remains challenging. Here, we develop nondestructive real-space imaging of periodic lattice distortions in thin epitaxial films and report an emergent periodic nanotexture in a Mott insulator. Specifically, we combine iterative phase retrieval with unsupervised machine learning to invert the diffuse scattering pattern from conventional X-ray reciprocal-space maps into real-space images of crystalline displacements. Our imaging in PbTiO 3 /SrTiO 3 superlattices exhibiting checkerboard strain modulation substantiates published phase-field model calculations. Furthermore, the imaging of biaxially strained Mott insulator Ca 2 RuO 4 reveals a strain-induced nanotexture comprised of nanometer-thin metallic-structure wires separated by nanometer-thin Mott-insulating-structure walls, as confirmed by cryogenic scanning transmission electron microscopy (cryo-STEM). The nanotexture in Ca 2 RuO 4 film is induced by the metal-to-insulator transition and has not been reported in bulk crystals. We expect the phasing of diffuse X-ray scattering from thin crystalline films in combination with cryo-STEM to open a powerful avenue for discovering, visualizing, and quantifying the periodic strain-modulated structures in quantum materials.

Science & Technology - Other Topics↗
DOE OSTI2022

Strain‐Driven Mixed‐Phase Domain Architectures and Topological Transitions in Pb 1− x Sr x TiO 3 Thin Films

Abstract The potential for creating hierarchical domain structures, or mixtures of energetically degenerate phases with distinct patterns that can be modified continually, in ferroelectric thin films offers a pathway to control their mesoscale structure beyond lattice‐mismatch strain with a substrate. Here, it is demonstrated that varying the strontium content provides deterministic strain‐driven control of hierarchical domain structures in Pb 1− x Sr x TiO 3 solid‐solution thin films wherein two types, c / a and a 1 / a 2 , of nanodomains can coexist. Combining phase‐field simulations, epitaxial thin‐film growth, detailed structural, domain, and physical‐property characterization, it is observed that the system undergoes a gradual transformation (with increasing strontium content) from droplet‐like a 1 / a 2 domains in a c / a domain matrix, to a connected‐labyrinth geometry of c / a domains, to a disconnected labyrinth structure of the same, and, finally, to droplet‐like c / a domains in an a 1 / a 2 domain matrix. A relationship between the different mixed‐phase modulation patterns and its topological nature is established. Annealing the connected‐labyrinth structure leads to domain coarsening forming distinctive regions of parallel c / a and a 1 / a 2 domain stripes, offering additional design flexibility. Finally, it is found that the connected‐labyrinth domain patterns exhibit the highest dielectric permittivity.

Kavle, Pravin↗
DOE OSTI2018

Universality and Stability Phase Diagram of Two-Dimensional Brittle Fracture

The two-dimensional oscillatory crack instability, experimentally observed in a class of brittle materials under strongly dynamic conditions, has been recently reproduced by a nonlinear phase-field fracture theory. Here, we highlight the universal character of this instability by showing that it is present in materials exhibiting widely different near crack tip elastic nonlinearity, and by demonstrating that the oscillations wavelength follows a universal master curve in terms of dissipation-related and nonlinear elastic intrinsic length scales. Moreover, we show that upon increasing the driving force for fracture, a high-velocity tip-splitting instability emerges, as experimentally demonstrated. The analysis culminates in a comprehensive stability phase diagram of two-dimensional brittle fracture, whose salient properties and topology are independent of the form of near tip nonlinearity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electric-field control of the nucleation and motion of isolated three-fold polar vertices

Recently various topological polar structures have been discovered in oxide thin films. Despite the increasing evidence of their switchability under electrical and/or mechanical fields, the dynamic property of isolated ones, which is usually required for applications such as data storage, is still absent. Here, we show the controlled nucleation and motion of isolated three-fold vertices under an applied electric field. At the PbTiO 3 /SrRuO 3 interface, a two-unit-cell thick SrTiO 3 layer provides electrical boundary conditions for the formation of three-fold vertices. Utilizing the SrTiO 3 layer and in situ electrical testing system, we find that isolated three-fold vertices can move in a controllable and reversible manner with a velocity up to ~629 nm s -1 . Microstructural evolution of the nucleation and propagation of isolated three-fold vertices is further revealed by phase-field simulations. This work demonstrates the ability to electrically manipulate isolated three-fold vertices, shedding light on the dynamic property of isolated topological polar structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1994

The stability of hibonite, melilite and other aluminous phases in silicate melts: Implications for the origin of hibonite-bearing inclusions from carbonaceous chondrites

Phase fields in which hibonite and silicate melt coexist with spinel CaAl4O7, gehlenitic melilite, anorthite or corundum at 1 bar in the system CaO-MgO-Al2O3-SiO2-TiO2 were determined. The hibonites contain up to 1.7 wt% SiO2. For TiO2, the experimentally determined partition coefficients between hibonite and coexisting melt D(sub i)(sup Hib/L), vary from 0.8 to 2.1 and generally decrease with increasing TiO2 in the liquid. Based on Ti partitioning between hibonite and melt, bulk inclusion compositions and hibonite-saturated liquidus phase diagrams, the hibonite in hibonite-poor fluffy Type A inclusions from Allende and at least some hibonite from hibonite-rich inclusions is relict, although much of the hibonite from hibonite-glass spherules probably crystallized metasably from a melt. Bulk compositions for all of these CAIs are consistent with an origin as melite + hibonite + spinel + perovskite phase assembalges that were partially altered and in some cases partially or completely melted. The duration of the melting event was sufficient to remove any Na introduced by the alteration process but frequently insufficient to dissolve all of the original hibonite. Simple thermochemical models developed for meteoritic melilite and hibonite solid solutions were used to obtain equilibration temperatures of hibonite-bearing phase assemblages with vapor. Referenced to 10(exp -3) atm, hibonite + corundum + vapor equilibrated at approximately 1260 C and hibonite + spinel +/- melilite + vapor at 1215 +/- 10 C. If these temperatures reflect condensation in a cooling gas of solar composition, then hibonite +/- corundum condensed first, followed by spinel and then melilite. The position of perovskite within this sequence is uncertain, but it probably began to condense before spinel. This sequence of phase appearances and relative temperatures is generally consistent with observed textures but differs from expectations based on classical condensation calculations in that equilibration temperatures are generally lower than predicted and melilite initially condenses with or even after spinel. Simple thermochemical modes for the substitution of trace elements into the Ca site of meteoritic hibonites suggest that virtually all Eu is divalent in early condensate hibonites but that Eu(2+)/Eu(#+) decreases by a factor of 20 or more during the course of condensation primarily because the ratio is proportional to the partial pressure of Al, which decreases dramatically as aluminous phase condense. The relative sizes of Eu and Yb anomalies in meteoritic hibonites and inclusions may be partly due to this effect.

Beckett, J. R.↗
DOE OSTI2016

Strain phase separation: Formation of ferroelastic domain structures

Phase decomposition is a well-known process leading to the formation of two-phase mixtures. Here we show that a strain imposed on a ferroelastic crystal promotes the formation of mixed phases and domains, i.e., strain phase separation with local strains determined by a common tangent construction on the free energy versus strain curves. It is demonstrated that a domain structure can be understood using the concepts of domain/phase rule, lever rule, and coherent and incoherent strain phase separation, in a complete analogy to phase decomposition. The proposed strain phase separation model is validated using phase-field simulations and experimental observations of PbTiO 3 and BiFeO 3 thin films as examples. Finally, the proposed model provides a simple tool to guide and design domain structures of ferroelastic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1993

The stability of hibonite and other aluminous phases in silicate melts: Implications for the origin of hibonite-bearing inclusions

Phase fields in which hibonite (Hib) and silicate melt coexist with spinel (Sp), CaAl4O7 (CA2), gehlenitic melilite (Mel), anorthite (An), or corundum (Cor) in the system CaO-MgO-Al203-SiO2-TiO2 (CMAST) were determined and activity models developed for Mel and Hib solid solutions. Experimentally determined partition coefficients for Ti between Hib and coexisting melt, D sub t, vary from 0.8 to 2.1 and generally decrease with increasing TiO2 content in the liquid (L). Based on Ti partioning between Hib and melt, bulk inclusion compositions and Hib-saturated liquid use phase diagrams, the Hib in Fluffy Type A inclusions (FTA's) from Allende and at least some of the Hib from Hib-rich inclusions is relict; much of the Hib from Hib-glass spherules probably crystallized from a melt under nonequilibrium conditions. Bulk compositions for all of these Ca-Al-rich inclusions (CAI's) are consistent with an origin as Mel + Hib + Sp + perovskite (Pv) proto-inclusions in which Mel was partially altered. In some cases, the proto-inclusion was partially or completely melted with vaporization occurring over a period of time sufficient to remove any Na introduced by the alteration process but frequently insufficient to dissolve all of the original hibonite. If equilibration temperatures based on Hib-bearing CAI's reflect condensation in a cooling gas of solar composition, then Hib + Cor condensed at approximately 1260 C (referenced to 10 exp -3 atm) and Hib + Sp + Mel at approximately 1215 +/- 10 C. Simple thermochemical models for the substitution of trace elements into the Ca-site of meteoritic Hib suggest that virtually all Eu is divalent in early condensate Hibs but that Eu(2+)/Eu(3+) decreases by a factor of 20 or more during the course of condensation, primarily because the ratio is proportional to the partial pressure of Al, which decreases dramatically as aluminous phases condense. The relative sizes of Eu and Yb anomalies in meteoritic Hibs and CAI's may be influenced by this effect.

Beckett, J. R.↗