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At least 145 records · Page 8

All sources NASA NTRS DOE OSTI

NASA NTRS2000

Effect of Crystal Orientation on Analysis of Single-Crystal, Nickel-Based Turbine Blade Superalloys

High-cycle fatigue-induced failures in turbine and turbopump blades is a pervasive problem. Single-crystal nickel turbine blades are used because of their superior creep, stress rupture, melt resistance, and thermomechanical fatigue capabilities. Single-crystal materials have highly orthotropic properties making the position of the crystal lattice relative to the part geometry a significant and complicating factor. A fatigue failure criterion based on the maximum shear stress amplitude on the 24 octahedral and 6 cube slip systems is presented for single-crystal nickel superalloys (FCC crystal). This criterion greatly reduces the scatter in uniaxial fatigue data for PWA 1493 at 1,200 F in air. Additionally, single-crystal turbine blades used in the Space Shuttle main engine high pressure fuel turbopump/alternate turbopump are modeled using a three-dimensional finite element (FE) model. This model accounts for material orthotrophy and crystal orientation. Fatigue life of the blade tip is computed using FE stress results and the failure criterion that was developed. Stress analysis results in the blade attachment region are also presented. Results demonstrate that control of crystallographic orientation has the potential to significantly increase a component's resistance to fatigue crack growth without adding additional weight or cost.

Swanson, G. R.↗

DOE OSTI2024

Self-healing macromolecular crystal materials

Hybrid materials are disclosed including molecular/protein crystals integrated with synthetic polymers. The disclosed materials combine the structural order and periodicity of crystals, the adaptiveness and tunable mechanical properties of polymeric networks, and the chemical versatility of protein building blocks. Some of the properties of the disclosed materials include the following: 1) allows crystals—which are typically rigid and brittle—to expand and contract reversibly; 2) incorporates polymers to increase the mechanical toughness of the crystals and allow self-healing; 3) reversibly expand/contract crystal lattices and mobilize the protein components therein may provide a new means to improve X-ray diffraction quality and explore otherwise inaccessible protein structural states using 3D protein crystallography; 4) creation of chemically and mechanically differentiated domains within single crystals. Some example embodiments combine the properties of hydrogels (flexibility, adaptability, elasticity, self-healing), crystals (structural order) and proteins (chemical and genetic tailorability).

Tezcan, Faik↗

DOE OSTI2025

Skyrmion lattice manipulation with electric currents and thermal gradients in MnSi

The skyrmion lattice (SkL) in MnSi was studied using small-angle neutron scattering and under the influence of a radial electric current in a Corbino geometry. In response to the applied current, the SkL undergoes an angular reorientation with respect to the MnSi crystal lattice. The reorientation is nonmonotonic with increasing current, with the SkL rotating first in one direction and then the other. The SkL reorientation was studied at different sample locations and found to depend on the local current density as inferred from a finite-element analysis. Here, the nonmonotonic response indicates the presence of two competing effects on the SkL, most likely due to the presence of both radial electric and thermal currents. Such a scenario is supported by micromagnetic simulations, which show how these effects can act constructively or destructively to drive the SkL rotation, depending on the direction of the electric current. In addition, the simulations also suggest how the direction of the skyrmion flow may affect the SkL orientation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Investigating Influential Parameters for High-Purity Germanium Crystal Growth

This paper focuses on the research and development of high-purity germanium (HPGe) crystals for detector fabrication, specifically targeting applications in rare-event physics searches. The primary objective was to produce large-scale germanium crystals weighing >1 kg with a controlled diameter of ∼10 cm and an impurity range of approximately 1010/cm 3. Ensuring structural integrity and excellent crystalline quality requires a thorough assessment of dislocation density, a critical aspect of the crystal development process. Dislocation density measurements play a crucial role in maximizing the sensitivity of HPGe detectors, and our findings confirmed that the dislocation density fell within acceptable ranges for detector fabrication. Additionally, this paper examines the segregation coefficient of various contaminants during the crystal development process. Comprehensive analysis of impurity segregation is essential for reducing contaminant quantities in the crystal lattice and customizing purification processes. This, in turn, minimizes undesired background noise, enhancing signal-to-noise ratios for rare-event physics searches and overall detector performance. The investigation included the segregation coefficients of three major acceptors and one donor in crystals grown at the University of South Dakota, providing valuable insights for optimizing crystal purity and detector efficiency.

Bhattarai, Sanjay↗

NASA NTRS2000

Fretting Stresses in Single Crystal Superalloy Turbine Blade Attachments

Single crystal nickel base superalloy turbine blades are being utilized in rocket engine turbopumps and turbine engines because of their superior creep, stress rupture, melt resistance and thermomechanical fatigue capabilities over polycrystalline alloys. Currently the most widely used single crystal nickel base turbine blade superalloys are PWA 1480/1493 and PWA 1484. These alloys play an important role in commercial, military and space propulsion systems. High Cycle Fatigue (HCF) induced failures in aircraft gas turbine and rocket engine turbopump blades is a pervasive problem. Blade attachment regions are prone to fretting fatigue failures. Single crystal nickel base superalloy turbine blades are especially prone to fretting damage because the subsurface shear stresses induced by fretting action at the attachment regions can result in crystallographic initiation and crack growth along octahedral planes. Furthermore, crystallographic crack growth on octahedral planes under fretting induced mixed mode loading can be an order of magnitude faster than under pure mode I loading. This paper presents contact stress evaluation in the attachment region for single crystal turbine blades used in the NASA alternate Advanced High Pressure Fuel Turbo Pump (HPFTP/AT) for the Space Shuttle Main Engine (SSME). Single crystal materials have highly orthotropic properties making the position of the crystal lattice relative to the part geometry a significant factor in the overall analysis. Blades and the attachment region are modeled using a large-scale 3D finite element (FE) model capable of accounting for contact friction, material orthotrophy, and variation in primary and secondary crystal orientation. Contact stress analysis in the blade attachment regions is presented as a function of coefficient of friction and primary and secondary crystal orientation, Stress results are used to discuss fretting fatigue failure analysis of SSME blades. Attachment stresses are seen to reach peak values at locations where fretting cracks have been observed. Fretting stresses at the attachment region are seen to vary significantly as a function of crystal orientation. Attempts to adapt techniques used for estimating fatigue life in the airfoil region, for life calculations in the attachment region, are presented. An effective model for predicting crystallographic crack initiation under mixed mode loading is required for life prediction under fretting action.

Arakere, Nagaraj K.↗

DOE OSTI2023

Atomistic‐Level Effects of Noncovalent Interactions and Crystalline Packing for Organic Material Structural Integrity upon Exposure to Gamma Radiation

Developing an atomistic understanding of ionizing radiation induced changes to organic materials is necessary for intentional design of greener and more sustainable materials for radiation shielding and detection. Cocrystals are promising for these purposes, but a detailed understanding of how the specific intermolecular interactions within the lattice upon exposure to radiation affect the structural stability of the organic crystalline material is unknown. This study evaluates atomistic-level effects of γ radiation on both single- and multicomponent organic crystalline materials and how specific noncovalent interactions and packing within the crystalline lattice enhance structural stability. Dose studies were performed on all crystalline systems and evaluated via experimental and computational methods. Changes in crystallinity were evaluated by p-XRD and free radical formation was analyzed via EPR spectroscopy. Type of intermolecular interactions and packing within the crystal lattice was delineated and related to the specific free radical species formed and the structural integrity of each material. Periodic DFT and HOMO-LUMO surface mapping calculations provided atomistic-level identifications of the most probable sites for the radicals formed upon exposure to γ radiation and relate intermolecular interactions and molecular packing within the crystalline lattice to experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Crystallographic Insight of Reduced Lattice Volume Expansion in Mesoporous Cu 2+ -Doped TiNb 2 O 7 Microspheres during Li + Insertion

TiNb 2 O 7 represents a promising anode material for lithium-ion batteries (LIBs), but its practical applications are currently hampered by the non-negligible volumetric expansion and contraction during the charge/discharge process and the sluggish ion/electron kinetics. Here a combination technique is reported by systematically optimizing the porous and spherical morphology, crystal structure, and surface decoration of mesoporous Cu 2+ -doped TiNb 2 O 7 microspheres to enhance the electrochemical Li + storage performance and stability simultaneously. The Cu 2+ dopants preferentially replace Ti 4+ in crystal lattices, which decreases the Li + diffusion barrier and increases the electronic conductivity, as confirmed by density functional theory (DFT) calculation and demonstrated by diverse electrochemical characterizations. The successful Cu 2+ doping significantly reduces the lattice expansion coefficient from 7.26% to 4.61% after Li + insertion along the b-axis of TiNb 2 O 7 , as visualized from in situ and ex situ XRD analysis. The optimal 5% Cu 2+ -doped TiNb 2 O 7 with surface coating of N-doped carbon exhibits significantly enhanced specific capacity and rate and cyclic performances in both half- and full-cell configurations, demonstrating an excellent electrochemical behavior for fast-charging LIB applications.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Light-induced electronic polarization in antiferromagnetic Cr 2 O 3

In a solid, the electronic subsystem can exhibit incipient order with lower point group symmetry than the crystal lattice. Ultrafast external fields that couple exclusively to electronic order parameters have rarely been investigated, however, despite their potential importance in inducing exotic effects. Here we show that when inversion symmetry is broken by the antiferromagnetic order in Cr 2 O 3 , transmitting a linearly polarized light pulse through the crystal gives rise to an in-plane rotational symmetry-breaking (from C 3 to C 1 ) via optical rectification. Using interferometric time-resolved second harmonic generation, we show that the ultrafast timescale of the symmetry reduction is indicative of a purely electronic response; the underlying spin and crystal structures remain unaffected. The symmetry-broken state exhibits a dipole moment, and its polar axis can be controlled with the incident light. Furthermore, our results establish a coherent nonlinear optical protocol by which to break electronic symmetries and produce unconventional electronic effects in solids.

36 MATERIALS SCIENCE↗

NASA NTRS2003

Application of Powder Diffraction Methods to the Analysis of Short- and Long-Range Atomic Order in Nanocrystalline Diamond and SiC: The Concept of the Apparent Lattice Parameter (alp)

Two methods of the analysis of powder diffraction patterns of diamond and SiC nanocrystals are presented: (a) examination of changes of the lattice parameters with diffraction vector Q ('apparent lattice parameter', alp) which refers to Bragg scattering, and (b), examination of changes of inter-atomic distances based on the analysis of the atomic Pair Distribution Function, PDF. Application of these methods was studied based on the theoretical diffraction patterns computed for models of nanocrystals having (i) a perfect crystal lattice, and (ii), a core-shell structure, i.e. constituting a two-phase system. The models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the shell. X-ray and neutron experimental diffraction data of nanocrystalline SiC and diamond powders of the grain diameter from 4 nm up to micrometers were used. The effects of the internal pressure and strain at the grain surface on the structure are discussed based on the experimentally determined dependence of the alp values on the Q-vector, and changes of the interatomic distances with the grain size determined experimentally by the atomic Pair Distribution Function (PDF) analysis. The experimental results lend a strong support to the concept of a two-phase, core and the surface shell structure of nanocrystalline diamond and SiC.

Palosz, B.↗

DOE OSTI2022

Using machine-learning to understand complex microstructural effects on the mechanical behavior of Ti-6Al-4V alloys

Structural materials properties are highly dependent on their microstructure. Their microstructure is in turn affected by multiple fabrication and thermo-mechanical treatment parameters, all of which conform a highly-dimensional parametric space with often hidden correlations that are difficult to extract by experimentation alone. This is particularly true for alloys of the dual-phase Ti-6Al-4V family, with their greatly complex and rich microstructures, which combine several intrinsic length scales associated with multiple grain and subgrain structures, grains with different crystal lattices (α and β phases), and complex chemistry. In this paper we use a comprehensive set of machine learning techniques to develop predictive tools relating the yield strength and hardening rate of these alloys to a set of input parameters covering extensive ranges. The data generator is a finite-element crystal plasticity model for polycrystal deformation that takes into account slip anisotropy and employs standard dislocation evolution models for the α and β phases of Ti-based alloys. Our dataset includes over two thousand independent simulations and is used to train the machine learning models, which are then used to establish correlations between microstructural parameters and the alloys’ mechanical response. Our results point to the most influential parameters affecting yield strength and hardening rate, information that can then be used to guide experimental synthesis and characterization efforts to save time and resources.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Heterolytic Scission of Hydrogen Within a Crystalline Frustrated Lewis Pair

We report the heterolysis of molecular hydrogen under ambient conditions by the crystalline frustrated Lewis pair (FLP) 1-{2-[bis(pentafluorophenyl)boryl]phenyl}-2,2,6,6-tetramethylpiperidine (KCAT). The gas–solid reaction provides an approach to prepare the solvent-free, polycrystalline ion pair KCATH2 through a single crystal to single crystal transformation. The crystal lattice of KCATH2 increases in size relative to the parent KCAT by approximately 2%. Microscopy was used to follow the transformation of the highly colored red/orange KCAT to the colorless KCATH2 over a period of 2 h at 300 K under a flow of H2 gas. There is no evidence of crystal decrepitation during hydrogen uptake. Inelastic neutron scattering employed over a temperature range from 4–200 K did not provide evidence for the formation of polarized H2 in a precursor complex within the crystal at low temperatures and high pressures. However, at 300 K, the INS spectrum of KCAT transformed to the INS spectrum of KCATH2. Calculations suggest that the driving force is more favorable in the solid state compared to the solution or gas phase, but the addition of H2 into the KCAT crystal is unfavorable. Ab Initio methods were used to calculate the INS spectra of KCAT, KCATH2, and a possible precursor complex of H2 in the pocket between the B and N of crystalline KCAT. Ex-situ NMR showed that the transformation from KCAT to KCATH2 is quantitative and our results suggest that the hydrogen heterolysis process occurs via H2 diffusion into the FLP crystal with a rate-limiting movement of H2 from inactive positions to reactive sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Robust magnetism and crystal structure in Dirac semimetal EuMnBi 2 under high pressure

Dirac materials offer exciting opportunities to explore low-energy carrier dynamics and novel physical phenomena, especially their interaction with magnetism. In this context, this work focuses on studies of pressure control on the magnetic state of EuMnBi 2 , a representative magnetic Dirac semimetal, through time-domain synchrotron Mössbauer spectroscopy in 151 Eu. Contrary to the previous report that the antiferromagnetic order is suppressed by pressure above 4 GPa, we have observed robust magnetic order up to 33.1 GPa. Synchrotron-based x-ray diffraction experiment on a pure EuMnBi 2 sample shows that the tetragonal crystal lattice remains stable up to at least 31.7 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

An intriguing intermediate state as a bridge between antiferroelectric and ferroelectric perovskites

The configuration of electric or magnetic dipoles embedded into a crystal lattice gives rise to the defining physical properties of a functional material. The prevailing antiferroelectric materials have so far been allusively assumed to be in a strict antiparallel electric polarization configuration, although they have shown huge potential applications for use in electronic devices. Herein, we have revealed for the first time the complex crystal structure of an intermediate state between the two conventional antiferroelectric (AFE) and ferroelectric (FE) states in PbZrO 3 -based perovskites by employing a combination of advanced synchrotron X-ray, neutron and three-dimensional (3D) electron diffraction techniques. We found that the intermediate state displays an intriguing flexible configuration of a sinusoidal wave functional with imbalanced polarization, different to the commonly believed antiparallel and balanced polarization. Such an intermediate state was concluded to act as a bridge between the conventional AFE and FE states. Our observations offer new insight into the AFE state and its transformation into the FE state. Such an intermediate state with a unique polarization configuration is believed to be a common feature that occurs in high-performance AFE perovskite materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Assigning Optical Absorption Transitions with Light-Induced Crystal Structures: Case Study of a Single-Crystal Nanooptomechanical Transducer

UV/vis absorption spectroscopy affords indirect structural information about the photochemistry and photophysics of molecules by inferring types of electronic transitions from spectral features. Direct structural information would become available, though, if light-induced crystal structures could be mapped against changes in optical absorption spectra as a photochemical process evolves. We present a series of light-induced crystal structures that track real-time changes in solid-state optical absorption spectra of a crystalline nanooptomechanical transducer, while the transduction process unfolds within its crystal lattice at 100 K. Results afford a combined structural and spectral mapping of its solid-state optical absorption, from which the operational mechanism of nanooptomechanical transduction is revealed. Metal-to-ligand and metal-centered charge-transfer bands are assigned to optical absorption peaks directly from their 3-D light-induced crystal structures. This approach could be used to characterize many solid-state optoelectronic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1976

The effects of incomplete annealing on the temperature dependence of sheet resistance and gage factor in aluminum and phosphorus implanted silicon on sapphire

Partial annealing of damage to the crystal lattice during ion implantation reduces the temperature coefficient of resistivity of ion-implanted silicon, while facilitating controlled doping. Reliance on this method for temperature compensation of the resistivity and strain-gage factor is discussed. Implantation conditions and annealing conditions are detailed. The gage factor and its temperature variation are not drastically affected by crystal damage for some crystal orientations. A model is proposed to account for the effects of electron damage on the temperature dependence of resistivity and on silicon piezoresistance. The results are applicable to the design of silicon-on-sapphire strain gages with high gage factors.

Pisciotta, B. P.↗

NASA NTRS2001

A-site- and/or B-site-modified PbZrTiO3 materials and (Pb, Sr, Ca, Ba, Mg) (Zr, Ti, Nb, Ta)O3 films having utility in ferroelectric random access memories and high performance thin film microactuators

A modified PbZrTiO.sub.3 perovskite crystal material thin film, wherein the PbZrTiO.sub.3 perovskite crystal material includes crystal lattice A-sites and B-sites at least one of which is modified by the presence of a substituent selected from the group consisting of (i) A-site substituents consisting of Sr, Ca, Ba and Mg, and (ii) B-site substituents selected from the group consisting of Nb and Ta. The perovskite crystal thin film material may be formed by liquid delivery MOCVD from metalorganic precursors of the metal components of the thin film, to form PZT and PSZT, and other piezoelectric and ferroelectric thin film materials. The thin films of the invention have utility in non-volatile ferroelectric memory devices (NV-FeRAMs), and in microelectromechanical systems (MEMS) as sensor and/or actuator elements, e.g., high speed digital system actuators requiring low input power levels.

Roeder, Jeffrey F.↗

NASA NTRS2004

A-SITE-AND/OR B-SITE-MODIFIED PBZRTIO3 MATERIALS AND (PB, SR, CA, BA, MG) (ZR, TI,NB, TA)O3 FILMS HAVING UTILITY IN FERROELECTRIC RANDOM ACCESS MEMORIES AND HIGH PERFORMANCE THIN FILM MICROACTUATORS

Roeder, Jeffrey F.↗

DOE OSTI2020

A spherical crystal diffraction imager for Sandia’s Z Pulsed Power Facility

Sandia’s Z Pulsed Power Facility is able to dynamically compress matter to extreme states with exceptional uniformity, duration, and size, which are ideal for investigating fundamental material properties of high energy density conditions. X-ray diffraction (XRD) is a key atomic scale probe since it provides direct observation of the compression and strain of the crystal lattice and is used to detect, identify, and quantify phase transitions. Because of the destructive nature of Z-Dynamic Material Property (DMP) experiments and low signal vs background emission levels of XRD, it is very challenging to detect a diffraction signal close to the Z-DMP load and to recover the data. We have developed a new Spherical Crystal Diffraction Imager (SCDI) diagnostic to relay and image the diffracted x-ray pattern away from the load debris field. The SCDI diagnostic utilizes the Z-Beamlet laser to generate 6.2-keV Mn–He α x rays to probe a shock-compressed material on the Z-DMP load. Finally, a spherically bent crystal composed of highly oriented pyrolytic graphite is used to collect and focus the diffracted x rays into a 1-in. thick tungsten housing, where an image plate is used to record the data.

47 OTHER INSTRUMENTATION↗