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At least 613 records · Page 34

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DOE OSTI2025

Correlated dynamic disorder, octahedral tilts, and acoustic phonon softening in CsSnBr 3 and CsPbBr 3

Metal halide perovskites (MHPs) have emerged as highly promising materials for optoelectronic applications, with all-inorganic MHPs presenting enhanced stability compared to their hybrid counterparts. Here, in this study, we investigate the atomic dynamics and structural fluctuations in single crystals of CsSnBr⁢ 3 and CsPbBr⁢ 3 through systematic inelastic neutron scattering (INS) measurements as a function of temperature. Our experiments are compared with first-principle simulations, augmented with large-scale molecular dynamics modeling, based on machine-learned neural network potentials. Through both INS and simulations, we find quasi-elastic diffuse rods in reciprocal space in both compounds, originating from fluctuating planar domains featuring correlated tilts of Br octahedron. The diffuse rods exhibit a slow, overdamped dynamic process, modulated across 𝑸 space, reflecting the strong lattice anharmonicity of the inorganic framework. We do not find evidence for dynamic off-centering of the Sn 2+ ions besides phonon vibrations at the center of the Br octahedron. These results offer valuable insights into the unusual anharmonic atomic dynamics and intricate correlated structural distortions in MHPs, which will be critical for rationalizing and further tailoring their thermal and optoelectronic properties.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Understanding the Performance Gap between Polycrystalline and Single-Crystal Nickel-Rich Layered Oxide Cathodes

Singe-crystal (SC) nickel-rich layered oxide cathodes, composed of boundary-free particles with high tap density, offer significant advantages in volumetric energy density and mechanical strength compared with polycrystalline (PC) cathode materials. However, as the nickel content increases (≥80%), SC Ni-rich cathodes often suffer from faster performance degradation than PC cathodes of the same composition, and the underlying causes of this discrepancy remain poorly understood. Herein, we reveal the distinct Ni redox behaviors that govern the electrochemical performance of SC and PC Ni-rich cathodes using multiscale and operando characterization techniques. Our results indicate that the increasingly heterogeneous Ni oxidation process in SC cathodes leads to the additional irreversible oxygen redox activity that deteriorates both the mechanical and chemical structures. In contrast, PC cathodes, despite with more pronounced surface reconstruction, exhibit greater chemomechanical stability due to homogeneous redox reactions during charging. Consequently, we find that bulk degradation, more than surface reactions, ultimately leads to fast capacity decay of SC Ni-rich cathodes during cycling. In conclusion, this work offers a comprehensive view on the impact of Ni redox evolutions on the chemomechanical stability in Ni-rich layered oxide cathodes, providing new insights into the longstanding performance gap between SC and PC cathodes, and guiding the rational design of Ni-rich cathode architectures.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Oxide-nitride heteroepitaxy for low-loss dielectrics in superconducting quantum circuits

Superconducting qubits show great promise for the realization of fault-tolerant quantum computing, but lossy, amorphous dielectrics limit current technology. Identifying highly crystalline and stoichiometric dielectrics with intrinsically low microwave loss is therefore a central materials challenge, yet experimentally validated platforms remain scarce. In this work, we integrate a crystalline dielectric into a heteroepitaxial TiN/$γ$-Al$_2$O$_3$/TiN trilayer grown via pulsed laser deposition. Correlative high-resolution imaging, diffraction, and spectroscopy measurements confirm the single-crystal quality and chemical integrity of all layers, with minimal defects and limited anion interdiffusion across the oxide-nitride interfaces. Using microwave lumped-element resonators with parallel-plate capacitors, we report the first direct measurement of the dielectric loss of epitaxial $γ$-Al$_2$O$_3$, for which we find a low intrinsic two-level system loss, $δ_{\text{TLS}}^0 = (2.8 \pm 0.1) \times 10^{-5}$. These results establish heteroepitaxial oxides on transition metal nitrides as an attractive materials platform for superconducting quantum circuits, particularly for integration into compact device architectures such as merged-element transmons and microwave kinetic inductance detectors.

Garcia-Wetten, David A. [Northwestern U.]↗

DOE OSTI2024

Programming liquid crystal elastomers for multistep ambidirectional deformability

Ambidirectionality, which is the ability of structural elements to move beyond a reference state in two opposite directions, is common in nature. However, conventional soft materials are typically limited to a single, unidirectional deformation unless complex hybrid constructs are used. We exploited the combination of mesogen self-assembly, polymer chain elasticity, and polymerization-induced stress to design liquid crystalline elastomers that exhibit two mesophases: chevron smectic C (cSmC) and smectic A (SmA). Inducing the cSmC-SmA–isotropic phase transition led to an unusual inversion of the strain field in the microstructure, resulting in opposite deformation modes (e.g., consecutive shrinkage or expansion and right-handed or left-handed twisting and tilting in opposite directions) and high-frequency nonmonotonic oscillations. Further, this ambidirectional movement is scalable and can be used to generate Gaussian transformations at the macroscale.

36 MATERIALS SCIENCE↗

NASA NTRS1975

Electromagnetic levitation facility incorporating electron beam

An electromagnetic levitation apparatus incorporating an electron beam for auxiliary heating and melting has been developed for experiments on containerless vacuum purification and undercooled solidification of high melting materials. Stable levitation of 10-g specimens of molten tungsten has been achieved and a variety of containerless solidification experiments is being performed, including pure polycrystalline castings and single tungsten crystals grown from the undercooled levitated melts.

Wouch, G.↗

NASA NTRS1979

X-ray measurements of stresses and defects in EFG and large grained polycrystalline silicon ribbons

The Bond method was employed to measure the lattice parameter in an area of 0.4 mm in diameter of EFG Si-ribbons to an accuracy of + or - 0.00008 A. A Bond goniometer was built which included a goniostat with a special specimen holder to mount ribbons 1 m in length and 75 mm in width which could be rotated about two orthogonal axes, and a Leitz microscope for precision alignment of a particular area into the center of the goniostat and the small primary X-ray beam. The (321) planes were found to be parallel to the surface of the ribbons with an angular spread of about 15 deg. The poles of the (111) planes clustered about an angle of 25 deg away from the surface normal, again with a spread of 10 deg. The lattice parameter of a small piece of ribbon material was found to be a sub o = 5.43075 A. A maximum stress of 115 MPa was observed in a fractured ribbon which corresponded to the fracture stress of single crystals of Si.

Wagner, C. N. J.↗

NASA NTRS1982

Photovoltaic effect in ferroelectric ceramics

The ceramic structure was simulated in a form that is more tractable to correlation between experiment and theory. Single crystals (of barium titanate) were fabricated in a simple corrugated structure in which the pedestals of the corrugation simulated the grain while the intervening cuts could be filled with materials simulating the grain boundaries. The observed photovoltages were extremely small (100 mv).

Epstein, D. J.↗

NASA NTRS1984

Factors which influence directional coarsening of Gamma prime during creep in nickel-base superalloy single crystals

Changes in the morphology of the gamma prime precipitate were examined as a function of time during creep at 982 C in 001 oriented single crystals of a Ni-Al-Mo-Ta superalloy. In this alloy, which has a large negative misfit of -0.80 pct., the gamma prime particles link together during creep to form platelets, or rafts, which are aligned with their broad faces perpendicular to the applied tensile axis. The effects of initial microstructure and alloy composition of raft development and creep properties were investigated. Directional coarsening of gamma prime begins during primary creep and continues well after the onset of second state creep. The thickness of the rafts remains constant up through the onset of tertiary creep a clear indication of the stability of the finely-spaced gamma/gamma prime lamellar structure. The thickness of the rafts which formed was equal to the initial gamma prime size which was present prior to testing. The single crystals with the finest gamma prime size exhibited the longest creep lives, because the resultant rafted structure had a larger number of gamma/gamma prime interfaces per unit volume of material. Reducing the Mo content by only 0.73 wt. pct. increased the creep life by a factor of three, because the precipitation of a third phase was eliminated.

Mackay, R. A.↗

NASA NTRS1984

Factors which influence directional coarsening of gamma-prime during creep in nickel-base superalloy single crystals

Changes in the morphology of the gamma prime precipitate were examined as a function of the time during creep at 982 C in 001 oriented single crystals of a Ni-Al-Mo-Ta superalloy. In this alloy, which has a large negative misfit of -0.80 pct., the gamma prime particles link together during creep to form platelets, or rafts, which are aligned with their broad faces perpendicular to the applied tensile axis. The effects of initial microstructure and alloy composition of raft development and creep properties were investigated. Directional coarsening of gamma prime begins during primary creep and continues well after the onset of second state creep. The thickness of the rafts remains constant up through the onset of tertiary creep, a clear indication of the stability of the finely-spaced gamma/gamma prime lamellar structure. The thickness of the rafts which formed was equal to the initial gamma prime size which was present prior to testing. The single crystals with the finest gamma prime size exhibited the longest creep lives, because the resultant rafted structure had a larger number of gamma/gamma prime interfaces per unit volume of material. Reducing the Mo content by only 0.73 wt. pct. increased the creep life by a factor of three, because the precipitation of a third phase was eliminated.

Mackay, R. A.↗

NASA NTRS1987

Isothermal dendritic growth - A low gravity experiment

The Isothermal Dendritic Growth Experiment has been designed to test dendritic growth theory at low undercoolings, under microgravity conditions in the Space Shuttle Cargo Bay-borne Material Science Laboratory. The experiment will be essentially autonomous, although limited in-flight interaction through a computer interface is planned. A crystal growth chamber able to yield oriented single-crystal dendritic growth will be incorporated; 'seeding' the chamber with a crystal of the requisite orientation will not in itself meet this requirement.

Glicksman, M. E.↗

NASA NTRS1988

Modeling and simulation of InP homojunction solar cells

Modeling and simulation of single-crystal InP homojunction solar cells has been performed using the PC-1D code. Cell design and performance have been optimized using the best available estimates of the various materials parameters. A comparison has been made of the predictions of the PC-1D model to those of other models. The optimum performance is predicted to give an efficiency approaching 21 percent at AM0. It is shown that in order to describe the performance of actual cells it is necessary to use larger values of the intrinsic carrier concentration and the surface recombination velocity (SRV) than have been reported in the literature. However, even with a near-maximum value of SRV (e.g., 10 to the 7th cm/s) it is necessary to reduce the minority carrier diffusion length in the emitter to only 0.01 micron in order to account for the relatively low quantum efficiency in the blue part of the spectrum. This indicates that improvement in the emitter bulk properties could be much more important than the SRV. Other loss mechanisms are also discussed; in particular, it is shown that recombination in the base, for good quality material, is relatively insignificant.

Yahia, A. H.↗

NASA NTRS1998

Heterogeneity Determination and Purification of Commercial Hen Egg-White Lysozyme

Hen egg-white lysozyme (HEWL) is widely used as a model protein, although its purity has not been adequately characterized by modern biochemical techniques. We have identified and quantified the protein heterogeneities in three commercial HEWL preparations by sodium dodecyl sulfate polyacrylamide gel electrophoresis with enhanced silver staining, reversed-phase fast protein liquid chromatography (FPLC) and immunoblotting with comparison to authentic protein standards. Depending on the source, the contaminating proteins totalled 1-6%(w/w) and consisted of ovotransferrin, ovalbumin, HEWL dimers, and polypeptides with approximate M(sub r) of 39 and 18 kDa. Furthermore, we have obtained gram quantities of electrophoretically homogeneous [> 99.9%(w/w)] HEWL by single-step semi-preparative scale cation-exchange FPLC with a yield of about 50%. Parallel studies of crystal growth kinetics, salt repartitioning and crystal perfection with this highly purified material showed fourfold increases in the growth-step velocities and significant enhancement in the structural homogeneity of HEWL crystals.

Thomas, B. R.↗

NASA NTRS1993

Electron Microscopy of Natural and Epitaxial Diamond

Semiconducting diamond films have the potential for use as a material in which to build active electronic devices capable of operating at high temperatures or in high radiation environments. Ultimately, it is preferable to use low-defect-density single crystal diamond for device fabrication. We have previously investigated polycrystalline diamond films with transmission electron microscopy (TEM) and scanning electron microscopy (SEM), and homoepitaxial films with SEM-based techniques. This contribution describes some of our most recent observations of the microstructure of natural diamond single crystals and homoepitaxial diamond thin films using TEM.

Posthill, J. B.↗

NASA NTRS2007

Wafer bonded virtual substrate and method for forming the same

A method of forming a virtual substrate comprised of an optoelectronic device substrate and handle substrate comprises the steps of initiating bonding of the device substrate to the handle substrate, improving or increasing the mechanical strength of the device and handle substrates, and thinning the device substrate to leave a single-crystal film on the virtual substrate such as by exfoliation of a device film from the device substrate. The handle substrate is typically Si or other inexpensive common substrate material, while the optoelectronic device substrate is formed of more expensive and specialized electro-optic material. Using the methodology of the invention a wide variety of thin film electro-optic materials of high quality can be bonded to inexpensive substrates which serve as the mechanical support for an optoelectronic device layer fabricated in the thin film electro-optic material.

Atwater, Jr., Harry A.↗

NASA NTRS2012

Fabrication of an Absorber-Coupled MKID Detector

Absorber-coupled microwave kinetic inductance detector (MKID) arrays were developed for submillimeter and far-infrared astronomy. These sensors comprise arrays of lambda/2 stepped microwave impedance resonators patterned on a 1.5-mm-thick silicon membrane, which is optimized for optical coupling. The detector elements are supported on a 380-mm-thick micro-machined silicon wafer. The resonators consist of parallel plate aluminum transmission lines coupled to low-impedance Nb microstrip traces of variable length, which set the resonant frequency of each resonator. This allows for multiplexed microwave readout and, consequently, good spatial discrimination between pixels in the array. The transmission lines simultaneously act to absorb optical power and employ an appropriate surface impedance and effective filling fraction. The fabrication techniques demonstrate high-fabrication yield of MKID arrays on large, single-crystal membranes and sub-micron front-to-back alignment of the micro strip circuit. An MKID is a detector that operates upon the principle that a superconducting material s kinetic inductance and surface resistance will change in response to being exposed to radiation with a power density sufficient to break its Cooper pairs. When integrated as part of a resonant circuit, the change in surface impedance will result in a shift in its resonance frequency and a decrease of its quality factor. In this approach, incident power creates quasiparticles inside a superconducting resonator, which is configured to match the impedance of free space in order to absorb the radiation being detected. For this reason MKIDs are attractive for use in large-format focal plane arrays, because they are easily multiplexed in the frequency domain and their fabrication is straightforward. The fabrication process can be summarized in seven steps: (1) Alignment marks are lithographically patterned and etched all the way through a silicon on insulator (SOI) wafer, which consists of a thin silicon membrane bonded to a thick silicon handle wafer. (2) The metal microwave circuitry on the front of the membrane is patterned and etched. (3) The wafer is then temporarily bonded with wafer wax to a Pyrex wafer, with the SOI side abutting the Pyrex. (4) The silicon handle component of the SOI wafer is subsequently etched away so as to expose the membrane backside. (5) The wafer is flipped over, and metal microwave circuitry is patterned and etched on the membrane backside. Furthermore, cuts in the membrane are made so as to define the individual detector array chips. (6) Silicon frames are micromachined and glued to the silicon membrane. (7) The membranes, which are now attached to the frames, are released from the Pyrex wafer via dissolution of the wafer wax in acetone.

Brown, Ari↗

NASA NTRS1988

Fatigue life prediction modeling for turbine hot section materials

A major objective of the fatigue and fracture efforts under the Hot Section Technology (HOST) program was to significantly improve the analytic life prediction tools used by the aeronautical gas turbine engine industry. This was achieved in the areas of high-temperature thermal and mechanical fatigue of bare and coated high-temperature superalloys. The cyclic crack initiation and propagation resistance of nominally isotropic polycrystalline and highly anisotropic single crystal alloys were addressed. Life prediction modeling efforts were devoted to creep-fatigue interaction, oxidation, coatings interactions, multiaxiality of stress-strain states, mean stress effects, cumulative damage, and thermomechanical fatigue. The fatigue crack initiation life models developed to date include the Cyclic Damage Accumulation (CDA) and the Total Strain Version of Strainrange Partitioning (TS-SRP) for nominally isotropic materials, and the Tensile Hysteretic Energy Model for anisotropic superalloys. A fatigue model is being developed based upon the concepts of Path-Independent Integrals (PII) for describing cyclic crack growth under complex nonlinear response at the crack tip due to thermomechanical loading conditions. A micromechanistic oxidation crack extension model was derived. The models are described and discussed.

Halford, G. R.↗

NASA NTRS1989

Fatigue life prediction modeling for turbine hot section materials

A major objective of the fatigue and fracture efforts under the NASA Hot Section Technology (HOST) program was to significantly improve the analytic life prediction tools used by the aeronautical gas turbine engine industry. This was achieved in the areas of high-temperature thermal and mechanical fatigue of bare and coated high-temperature superalloys. The cyclic crack initiation and propagation resistance of nominally isotropic polycrystalline and highly anisotropic single crystal alloys were addressed. Life prediction modeling efforts were devoted to creep-fatigue interaction, oxidation, coatings interactions, multiaxiality of stress-strain states, mean stress effects, cumulative damage, and thermomechanical fatigue. The fatigue crack initiation life models developed to date include the Cyclic Damage Accumulation (CDA) and the Total Strain Version of Strainrange Partitioning (TS-SRP) for nominally isotropic materials, and the Tensile Hysteretic Energy Model for anisotropic superalloys. A fatigue model is being developed based upon the concepts of Path-Independent Integrals (PII) for describing cyclic crack growth under complex nonlinear response at the crack tip due to thermomechanical loading conditions. A micromechanistic oxidation crack extension model was derived. The models are described and discussed.

G R Halford↗

NASA NTRS1993

Growth of new materials for solid state laser applications. The growth of ZnGeP2 by the vertical Bridgman method

This is the final technical report on the cooperative NASA program 'Growth of New Materials for Solid State Laser Applications,' covering the period from 9-1-86 through 3-31-91. The first two and one half years of the program, from 9-1-86 through 3-31-89, was devoted to the development of new eye-safe laser sources. Single crystal fibers of rare earth doped and co-doped YAG were grown by the laser-heated pedestal growth method, characterized for their structural properties and supplied to NASA/Langley for spectroscopic evaluation. From 4-1-89 though 3-31-91, research focused on the growth of zinc germanium phosphide for nonlinear optical applications in the IR. The vertical Bridgman growth process was evaluated as a means to achieve better control over the short wavelength optical absorption in this material that adversely affects 2 micron-pumped optical parametric oscillators.

Feigelson, R. S.↗