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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

Determination of the Fe-Ni phase diagram below 400 C

Analytical EM techniques have been used to obtain a phase diagram for the Fe-Ni system below 400 C in the composition range from 0-52 wt pct Ni. The present diagram is consistent with all the phases observed in the Fe-Ni regions of meteorites. An asymmetric spinodal decomposition results in the expected two-phase isotropic microstructure. The present experimentally-determined miscibility gap below 400 C, located between 11.7 and 51.9 wt pct Ni at 200 C, is shown to be wider than the calculated miscibility gap.

Reuter, K. B.↗
NASA NTRS1988

Phase diagrams and microscopic structures of (Hg,Cd)Te, (Hg,Zn)Te, and (Cd,Zn)Te alloys

A cluster theory based on the quasi-chemical approximation has been applied to study the local correlation bond-length distribution, and phase diagrams of the II-VI pseudobinary alloys Hg(1 - x)Cd(x)Te, Hg(1 - x)Zn(x)Te, and Cd(1 - x)Zn(x)Te. The cluster energy is calculated by letting it relax in some effective alloy medium and then considering the contributions from the strain and chemical energies. Two different models are presented to simulate the alloy medium. While both models show that all three alloys have nearly random distributions, the signs of the local correlation prove to be sensitive to the alloy medium chosen for the energy calculation. Good agreement is found between experiment and the bond lengths and phase diagrams in both models.

Patrick, R. S.↗
DOE OSTI2022

Essential role of magnetic frustration in the phase diagrams of doped cobaltites

Doped perovskite cobaltites (e.g., La 1–x Sr x CoO 3 ) have been extensively studied for their spin-state physics, electronic inhomogeneity, and insulator-metal transitions. Ferromagnetically interacting spin-state polarons emerge at low x in the phase diagram of these compounds, eventually yielding long-range ferromagnetism. The onset of long-range ferromagnetism (x≈0.18) is substantially delayed relative to polaron percolation (x≈0.05), however, generating a troubling inconsistency. Here, in this study, Monte Carlo simulations of a disordered classical spin model are used to establish that previously ignored magnetic frustration is responsible for this effect, enabling faithful reproduction of the magnetic phase diagram.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Exploring the phase diagram of 3D artificial spin-ice

Artificial spin-ices consist of lithographic arrays of single-domain magnetic nanowires organised into frustrated lattices. These geometries are usually two-dimensional, allowing a direct exploration of physics associated with frustration, topology and emergence. Recently, three-dimensional geometries have been realised, in which transport of emergent monopoles can be directly visualised upon the surface. Here we carry out an exploration of the three-dimensional artificial spin-ice phase diagram, whereby dipoles are placed within a diamond-bond lattice geometry. We find a rich phase diagram, consisting of a double-charged monopole crystal, a single-charged monopole crystal and conventional spin-ice with pinch points associated with a Coulomb phase. In experimental demagnetised systems, broken symmetry forces formation of ferromagnetic stripes upon the surface, forbidding the lower energy double-charged monopole crystal. Instead, we observe crystallites of single magnetic charge, superimposed upon an ice background. The crystallites are found to form due to the distribution of magnetic charge around the 3D vertex, which locally favours monopole formation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Hot QCD phase diagram from holographic Einstein–Maxwell–Dilaton models

In this review, we provide an up-to-date account of quantitative holographic descriptions of the strongly coupled quark-gluon plasma (QGP) produced in heavy-ion collisions, based on the class of gauge-gravity Einstein-Maxwell-Dilaton (EMD) models. Holography is employed to tentatively map the QCD phase diagram at finite temperature onto a dual theory of charged, asymptotically AdS black holes in 5D. With a quantitative focus on the hot QCD phase diagram, the EMD models reviewed are adjusted to describe lattice results for the finite-temperature QCD equation of state, with 2+1 flavors and physical quark masses, at zero chemical potential and vanishing electromagnetic fields. The predictive power of EMD models is tested by quantitatively comparing their predictions for the hot QCD equation of state at nonzero baryon density and the corresponding state-of-the-art lattice QCD results. The shear and bulk viscosities predicted by these EMD models are also compared to the corresponding profiles favored by the latest phenomenological multistage models describing different heavy-ion data. We report preliminary results from a Bayesian analysis which provide systematic evidence that lattice results at finite temperature and zero baryon density strongly constrains the free parameters of EMD models. Remarkably, the set of parameters constrained by lattice results at zero chemical potential produces EMD models in quantitative agreement with lattice QCD results also at finite baryon density. We also review results for equilibrium and transport properties from magnetic EMD models, describing the QGP at finite temperatures and magnetic fields. Lastly, we provide a critical assessment of the main limitations and drawbacks of the holographic models reviewed in the present work, and point out some perspectives we believe are of fundamental importance for future developments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Exotic Kondo Phases: the non-Kramers Doniach phase diagram

This is the final report for the early career award “Exotic Kondo Phases: the non-Kramers Doniach phase diagram”. This project searched for exotic novel phases in heavy fermion materials and explored the possible phases of the two-channel Kondo model. Significant results include an enhanced understanding of the channel-symmetry breaking heavy Fermi liquid and its spinorial nature; a novel platform for realizing Majorana defects in topological defects in two-channel Kondo insulators; and a new non-equilibrium way to realize multi-channel Kondo models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Phase diagram of YbZnGaO4 in applied magnetic field

Abstract Recently, Yb-based triangular-lattice antiferromagnets have garnered significant interest as possible quantum spin-liquid candidates. One example is YbMgGaO 4 , which showed many promising spin-liquid features, but also possesses a high degree of disorder owing to site-mixing between the non-magnetic cations. To further elucidate the role of chemical disorder and to explore the phase diagram of these materials in applied field, we present neutron scattering and sensitive magnetometry measurements of the closely related compound, YbZnGaO 4 . Our results suggest a difference in magnetic anisotropy between the two compounds, and we use key observations of the magnetic phase crossover to motivate an exploration of the field- and exchange parameter-dependent phase diagram, providing an expanded view of the available magnetic states in applied field. This enriched map of the phase space serves as a basis to restrict the values of parameters describing the magnetic Hamiltonian with broad application to recently discovered related materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Thermodynamic insights into the intricate magnetic phase diagram of EuAl 4

The tetragonal intermetallic compound EuAl 4 hosts an exciting variety of low-temperature phases. In addition to a charge density wave below 140 K, four ordered magnetic phases are observed below 15.4 K. Recently, a skyrmion phase was proposed based on Hall effect measurements under a c-axis magnetic field. Here, we present a detailed investigation of the phase transitions in EuAl 4 under c-axis magnetic field. Our dilatometry, heat-capacity, DC magnetometry, AC magnetic susceptibility, and resonant ultrasound spectroscopy measurements reveal three magnetic phase transitions not previously reported. The first key result is a detailed H ∥ [001] magnetic phase diagram mapping the seven phases we observe. Second, we identify a high-field phase, phase VII, which directly corresponds to the region were skyrmions have been previously suggested. Our results provide guidance for future studies exploring the complex magnetic interactions and spin structures in EuAl 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

Constructing multicomponent phase diagrams by overlapping ZPF lines

A procedure is introduced which can be used to draw isothermal sections from a multicomponent phase diagram in a matter of minutes, regardless of the diagram complexity. In the proposed method, the zero phase fraction (ZPF) lines are drawn separately for all phases existing in the system; by overlapping these ZPF lines, the desired section is obtained. Two examples - with five components and eight components - are given to illustrate the method. Regarding the second example, it is noted that although the final diagram may be altered to create discontinuities in slope at intersection points, the diagram remains unchanged from a topological standpoint. Thus, the overlapping ZPF lines supply all the information needed to construct complex diagrams. Even if many more phases and components are involved, the final diagram can be drawn with equal facility.

Gupta, H.↗
DOE OSTI2025

Determination of Site Occupancy in the M–Pd–Zn (M = Cu, Ag, and Au) γ-Brass Phase by CALculation of PHAse Diagrams Modeling and Rietveld Refinement

The Pd–Zn γ-brass phase provides exciting opportunities for synthesizing site-isolated catalysts with precisely controlled Pd active site ensembles. Introducing a third metallic element into the γ-brass lattice further perturbs the catalytic active site ensembles. Here, in this work, we introduce coinage metallic elements M (M = Cu, Ag, and Au) into the Pd–Zn γ-brass phase and investigate the site occupation factors of each element in the γ-brass lattice. The CALculation of PHAse Diagrams (CALPHAD) modeling approach supported by energetics predicted by the density functional theory and X-ray and neutron diffraction with Rietveld refinement were used to identify the SOF on each Wyckoff site for various M amounts alloyed into the Pd–Zn γ-brass phase. The present analysis unveils the strong preference for Pd occupying the outer tetrahedral (OT) site in the γ-brass lattice, while the coinage metallic elements tend to substitute for Zn on the octahedral (OH) site. The determination of site occupancy in the bulk M–Pd–Zn γ-brass phase provides opportunities to investigate and tailor potential catalytically active site ensembles in the γ-brass phase materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Phase Diagrams and Piezoelectric Properties of Wurtzite Al1-x-yScxGdyN Heterostructural Alloys

Ternary nitride alloys based on wurtzite AlN are a promising platform to realize functional materials, particularly ferroelectrics and optical emitters, that can smoothly integrate with conventional microelectronics. Here, a strategic design is presented to enable multifunctional materials by substituting multiple elements into AlN to create quaternary nitride alloys. By combining computational predictions and combinatorial thin film synthesis, the phase diagram of these quaternary Al-Sc-Gd-N alloys (or pseudo-ternary heterostructural AlN-ScN-GdN alloys) is successfully predicted as a function of effective temperature, and we experimentally grow Al1-x-xScxGdyN thin films for the first time. It is revealed that Al1-x-xScxGdyN crystallizes in a wurtzite-derived structure for X + y <~ 0.35, consistent with the calculated phase diagram. The computational investigation explores whether co-substitution induces cooperative effects on these alloys' piezoelectric and ferroelectric properties, finding that it is beneficial for reducing the polarization switching barrier. We calculate that Al1-x-xScxGdyN thin films should display ferroelectric switching. This is supported by our experimental measurements of a high optical bandgap, enhanced piezoelectric coefficient, and a change in the calculated polarization switching mechanism, and we achieve preliminary ferroelectric switching that experimentally realizes the prediction. Overall, our work sets the foundation toward quaternary wurtzite-nitride-based multifunctional materials, including piezoelectrics, ferroelectrics, and possibly even multiferroics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

An ion specific continuum model on ionic surfactant's binary phase diagram in aqueous solution

Here, a continuum aggregation model is proposed to account for specific ion effects, enabling accurate phase diagrams calculations for the micellar, cylindrical and lamellar aggregates of sodium/potassium carboxylate surfactants in aqueous solution across a range of temperatures. Three groups of concentrations at distinctive temperatures are fitted to build empirical temperature dependence given the limited availability of relevant experimental measurements. The specific ion effects are manifested in the aggregates' surface tension as well as in the distributions of counter-ions' concentrations in the vicinity of the aggregates. The aggregates' geometric sizes are well-reproduced. The differential evolution algorithm is applied to address boundary conditions of the electrostatic potential, aggregate size optimization as well as the equilibrium of monomers transferring between the aggregate and aqueous region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗