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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Growth of single crystals of organic salts with large second-order optical nonlinearities by solution processes for devices

Data obtained from the electric field induced second harmonic generation (EFISH) and Kurtz Powder Methods will be provided to MSFC for further refinement of their method. A theoretical model for predicting the second-order nonlinearities of organic salts is being worked on. Another task is the synthesis of a number of salts with various counterions. Several salts with promising SHG activities and new salts will be tested for the presence of two crystalline forms. The materials will be recrystallized from dry and wet solvents and compared for SHG efficiency. Salts that have a high SHG efficiency and no tendency to form hydrates will be documented. The synthesis of these materials are included in this report. A third task involves method to aid in the growth of large, high quality single crystals by solution processes. These crystals will be characterized for their applicability in the fabrication of devices that will be incorporated into optical computers in future programs. Single crystals of optimum quality may be obtained by crystal growth in low-gravity. The final task is the design of a temperature lowering single crystal growth apparatus for ground based work. At least one prototype will be built.

Leslie, Thomas M.↗
DOE OSTI2020

The Role of Surface Oxygen Vacancies in BiVO 4

Bismuth vanadate (BiVO 4 ) is a widely studied oxide in solar water splitting, known for its ease of synthesis, high charge extraction yields, and advantageous band alignment with water. We present a combined first-principles and experimental study of the electronic structure of the (010) surface of BiVO 4 aimed at disentangling the impact of the surface and bulk oxygen vacancies on the electronic structure and transport properties. We found that oxygen vacancies are deep donors at the surface as they are in the bulk; our calculations on defect and polaron formation energies suggest that, while polarons formed from oxygen vacancies in the bulk can contribute to conductivity, those at the surface likely do not. Our results also show that out-of-plane structural relaxations at the surface contribute to the relatively immobile nature of electron polarons derived from surface oxygen vacancies. The structural model derived from first-principles calculation was validated by comparing computed results with experimental measurements of single-crystal and epitaxially grown single-crystalline BiVO 4 samples. Finally, we also found a reasonably good agreement between our calculated and measured work functions for BiVO 4 samples with and without oxygen vacancies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High-Pressure Investigation of 2,4,6-Trinitro-3-bromoanisole (TNBA): Structural Determination and Piezochromism

Understanding phase transitions in energetic materials is crucial for developing predictive models of detonation. 2,4,6-Trinitro-3-bromoanisole (TNBA), an energetic material, was studied in its single-crystal form up to pressures of 45 GPa in a diamond anvil cell. The material was characterized by using X-ray, Raman, and optical transmission measurements. From single-crystal X-ray diffraction, the ambient structure of TNBA was determined which crystallizes in the P2 1 /c space group having four molecular units per unit cell. The X-ray data up to 9.2 GPa were fitted to a third-order Birch–Murnaghan equation of state by using the parameters K o = 13.2(2.4) GPa and K p = 5.1(1.4). Between 6.8 and 7.3 GPa, a phase transition was inferred in TNBA from concurrent fading of X-ray diffraction, disappearance of Raman peaks, increase in sample fluorescence, and discontinuous color change. The new phase was consistent with an amorphous state of at least partially intact molecules judging from the presence of higher-order Raman modes and irreversibility of the Raman spectra upon release. Piezochromism was observed with the translucent yellow TNBA gradually darkening and becoming opaque black at ~25 GPa. This correlated to the absorption edge gradually shifting to the red in the visible spectrum. Signs of two possible additional structural transitions were detected in the 32.4–41.0 GPa range as suggested by a jump in the absorption edge, the irreversible changes in the absorption spectrum upon release to ambient pressure, and by the lack of Raman modes in recovered samples. Here, the crystal and electronic structures of TNBA were also investigated up to 10 GPa by using DFT calculations and crystal structure prediction (CSP) simulations. In agreement with the experimentally observed transition at 7 GPa, the simulations at 10 GPa found a bevy of polymorphs lower in enthalpy and higher in density than P2 1 /c. The lowest calculated enthalpy structure was determined to be P2 1 2 1 2 1 , being in a different space group than the ambient experimental result.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Analytical nonadiabatic coupling and state-specific energy gradient for the crystal field Hamiltonian describing lanthanide single-ion magnets

Paramagnetic molecules with a metal ion as an electron spin center are promising building blocks for molecular qubits and high-density memory arrays. However, fast spin relaxation and decoherence in these molecules lead to a rapid loss of magnetization and quantum information. Nonadiabatic coupling (NAC), closely related to spin-vibrational coupling, is the main source of spin relaxation and decoherence in paramagnetic molecules at higher temperatures. Predicting these couplings using numerical differentiation requires a large number of computationally intensive ab initio or crystal field electronic structure calculations. To reduce computational cost and improve accuracy, we derive and implement analytical NAC and state-specific energy gradient for the ab initio parametrized crystal field Hamiltonian describing single-ion molecular magnets. Our implementation requires only a single crystal field calculation. In addition, the accurate NACs and state-specific energy gradients can be used to model spin relaxation using sophisticated nonadiabatic molecular dynamics, which avoids the harmonic approximation for molecular vibrations. To test our implementation, we calculate the NAC values for three lanthanide complexes. Finally, the predicted values support the relaxation mechanisms reported in previous studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Shock effects in olivine and implications for Hugoniot data

New observations of shock deformation in single-crystal olivine are presented for the range in peak pressures from about 16 to 75 GPa. A nonequilibrium model is suggested for the behavior of olivine under shock which explains the densification associated with a mixed-phase region and which is consistent with all available observations, yet which bears little similarity to the equilibrium behavior of olivine at high pressure.

Jeanloz, R.↗
NASA NTRS1989

Novel protein crystal growth technology: Proof of concept

A technology for crystal growth, which overcomes certain shortcomings of other techniques, is developed and its applicability to proteins is examined. There were several unknowns to be determined: the design of the apparatus for suspension of crystals of varying (growing) diameter, control of the temperature and supersaturation, the methods for seeding and/or controlling nucleation, the effect on protein solutions of the temperature oscillations arising from the circulation, and the effect of the fluid shear on the suspended crystals. Extensive effort was put forth to grow lysozyme crystals. Under conditions favorable to the growth of tetragonal lysozyme, spontaneous nucleation could be produced but the number of nuclei could not be controlled. Seed transfer techniques were developed and implemented. When conditions for the orthorhombic form were tried, a single crystal 1.5 x 0.5 x 0.2 mm was grown (after in situ nucleation) and successfully extracted. A mathematical model was developed to predict the flow velocity as a function of the geometry and the operating temperatures. The model can also be used to scaleup the apparatus for growing larger crystals of other materials such as water soluble non-linear optical materials. This crystal suspension technology also shows promise for high quality solution growth of optical materials such as TGS and KDP.

Nyce, Thomas A.↗
NASA NTRS1990

Bridgman crystal growth

The objective of this theoretical research effort was to improve the understanding of the growth of Pb(x)Sn(1-x)Te and especially how crystal quality could be improved utilizing the microgravity environment of space. All theoretical growths are done using the vertical Bridgman method. It is believed that improved single crystal yields can be achieved by systematically identifying and studying system parameters both theoretically and experimentally. A computational model was developed to study and eventually optimize the growth process. The model is primarily concerned with the prediction of the thermal field, although mass transfer in the melt and the state of stress in the crystal were of considerable interest. The evolution is presented of the computer simulation and some of the important results obtained. Diffusion controlled growth was first studied since it represented a relatively simple, but nontheless realistic situation. In fact, results from this analysis prompted a study of the triple junction region where the melt, crystal, and ampoule wall meet. Since microgravity applications were sought because of the low level of fluid movement, the effect of gravitational field strength on the thermal and concentration field was also of interest. A study of the strength of coriolis acceleration on the growth process during space flight was deemed necessary since it would surely produce asymmetries in the flow field if strong enough. Finally, thermosolutal convection in a steady microgravity field for thermally stable conditions and both stable and unstable solutal conditions was simulated.

Carlson, Frederick↗
NASA NTRS1995

Reliability analysis of single crystal NiAl turbine blades

As part of a co-operative agreement with General Electric Aircraft Engines (GEAE), NASA LeRC is modifying and validating the Ceramic Analysis and Reliability Evaluation of Structures algorithm for use in design of components made of high strength NiAl based intermetallic materials. NiAl single crystal alloys are being actively investigated by GEAE as a replacement for Ni-based single crystal superalloys for use in high pressure turbine blades and vanes. The driving force for this research lies in the numerous property advantages offered by NiAl alloys over their superalloy counterparts. These include a reduction of density by as much as a third without significantly sacrificing strength, higher melting point, greater thermal conductivity, better oxidation resistance, and a better response to thermal barrier coatings. The current drawback to high strength NiAl single crystals is their limited ductility. Consequently, significant efforts including the work agreement with GEAE are underway to develop testing and design methodologies for these materials. The approach to validation and component analysis involves the following steps: determination of the statistical nature and source of fracture in a high strength, NiAl single crystal turbine blade material; measurement of the failure strength envelope of the material; coding of statistically based reliability models; verification of the code and model; and modeling of turbine blades and vanes for rig testing.

Salem, Jonathan↗
NASA NTRS2003

Solidification Using the Baffle in Sealed Ampoules

Solidification Using a Baffle in Sealed Ampoules (SUBSA) is the first investigation conducted in the Microgravity Science Glovebox (MSG) Facility at the International Space Station (ISS) Alpha. In July, August and September of 2002, 8 single crystals of InSb, doped with Te and Zn, were directionally solidified in microgravity. Ground based tests, related numerical modeling and images of the growth process obtained in microgravity are presented.

Ostrogorsky, A.↗
NASA NTRS2005

A Hierarchical Modeling Study of the Interactions Among Turbulence, Cloud Microphysics, and Radiative Transfer in the Evolution of Cirrus Clouds

This project used a hierarchy of cloud resolving models to address the following science issues of relevance to CRYSTAL-FACE: What ice crystal nucleation mechanisms are active in the different types of cirrus clouds in the Florida area and how do these different nucleation processes influence the evolution of the cloud system and the upper tropospheric humidity? How does the feedback between supersaturation and nucleation impact the evolution of the cloud? What is the relative importance of the large-scale vertical motion and the turbulent motions in the evolution of the crystal size spectra? How does the size spectra impact the life-cycle of the cloud, stratospheric dehydration, and cloud radiative forcing? What is the nature of the turbulence and waves in the upper troposphere generated by precipitating deep convective cloud systems? How do cirrus microphysical and optical properties vary with the small-scale dynamics? How do turbulence and waves in the upper troposphere influence the cross-tropopause mixing and stratospheric and upper tropospheric humidity? The models used in this study were: 2-D hydrostatic model with explicit microphysics that can account for 30 size bins for both the droplet and crystal size spectra. Notably, a new ice crystal nucleation scheme has been incorporated into the model. Parcel model with explicit microphysics, for developing and evaluating microphysical parameterizations. Single column model for testing bulk microphysics parameterizations

Curry, Judith↗
DOE OSTI2022

Flexocaloric effect in superelastic materials

We present a combined theoretical–experimental study of flexocaloric effects in superelastic materials exhibiting structural transitions. We study a Ginzburg–Landau model combined with a vibrational model for a beam near a ferroelastic transition loaded with a three-point bending setup. We also perform experiments on a Cu–Al–Ni single crystal undergoing a martensitic transition. We measure bent beam profiles, vertical force vs vertical deflection during a slow isothermal process, time evolution of the bending and unbending amplitudes, and the evolution of temperature profiles. We also compute the evolution of heat source and heat sink profiles. Finally, we study the location of acoustic emission events during the bending/unbending experiment. Our observations are consistent with the model predictions and allow us to identify the main physical parameters relevant for flexocaloric applications.

36 MATERIALS SCIENCE↗
NASA NTRS1988

The effect of temperature on the deformation structure of single crystal nickel based superalloys

Results for the temperature dependence of the yield and flow stress were obtained for the superalloys PWA 1480 and CMSX-2. An extended Copley-Kear (1967) model is used to predict flow stresses from the dislocation densities measured at different strains and temperatures. Differences found between the two superalloys include the development of their dislocation structure, their ductility, and their work hardening characteristics.

Dollar, M.↗
DOE OSTI2023

Modeling laser interactions with aluminum and tantalum targets using a hybrid atomistic-continuum model

A hybrid atomistic-continuum method can model the microstructure evolution of metals subjected to laser irradiation. This method combines classical molecular dynamics (MD) simulations with the two-temperature model (TTM) to account for the laser energy absorption and heat diffusion behavior. Accurate prediction of the temperature evolution in the combined MD-TTM method requires reliable accuracy in electron heat capacity, electron thermal conductivity, and electron–phonon coupling factor across the temperatures generated. This study uses the electronic density of states (DOS) obtained from first-principle calculations. The calculated electron temperature-dependent parameters are used in MD-TTM simulations to study the laser metal interactions in FCC and BCC metals and the phenomenon of laser shock loading and melting. This study uses FCC Al and BCC Ta as model systems to demonstrate this capability. When subjected to short pulsed laser shocks, the dynamic failure behavior predicted using temperature-dependent parameters is compared with the experimentally reported single-crystal and nanocrystalline Al and Ta systems. The MD-TTM simulations also investigate laser ablation and melting behavior of Ta to compare with the ablation threshold reported experimentally. In conclusion, this manuscript demonstrates that integrating the temperature-dependent parameters into MD-TTM simulations leads to the accurate modeling of the laser–metal interaction and allows the prediction of the kinetics of the solid–liquid interface.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Biaxial constitutive equation development for single crystals

Current gas turbine engines utilize large single crystal superalloy components in the hot section. Structural analysis of these components requires a valid stress strain temperature constitutive equation. The goal of the program described is to create one or more models and verify these models. A constitutive equation based on an assumed slip behavior of a single slip system was formulated, programmed, and debugged. Specifically, the basic theory for a model based on aggravating slip behavior on individual slip systems was formulated and programmed and some simulations were run using assumed values of constants. In addition, a formulation allowing strain controlled simulations was completed. An approach to structural analysis of the specimen was developed. This approach uses long tube consistancy conditions and finite elements specially formulated to take advantage of the symmetry of 100 oriented specimens.

Jordan, E. H.↗
DOE OSTI2022

Designing Magnetism in High Entropy Oxides

Abstract In magnetic systems, spin and exchange disorder can provide access to quantum criticality, frustration, and spin dynamics, but broad tunability of these responses and a deeper understanding of strong limit disorder are lacking. Here, it is demonstrated that high entropy oxides present a previously unexplored route to designing materials in which the presence of strong local compositional disorder may be exploited to generate tunable magnetic behaviors—from macroscopically ordered states to frustration‐driven dynamic spin interactions. Single‐crystal La(Cr 0.2 Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 )O 3 films are used as a model system hosting a magnetic sublattice with a high degree of microstate disorder in the form of site‐to‐site spin and exchange type inhomogeneity. A classical Heisenberg model simplified to represent the highest probability microstates well describes how compositionally disordered systems can paradoxically host magnetic uniformity and demonstrates a path toward continuous control over ordering types and critical temperatures. Model‐predicted materials are synthesized and found to possess an incipient quantum critical point when magnetic ordering types are designed to be in direct competition, this leads to highly controllable exchange bias behaviors previously accessible only in intentionally designed bilayer heterojunctions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Experiment and non-local crystal plasticity finite element study of nanoindentation on Al-8Ce-10Mg alloy

Cerium and magnesium strengthened aluminum alloys, or Al-Ce-Mg, is a recently developed alloy family that exhibits good mechanical properties at elevated temperatures (~300 °C). To examine the single-crystal properties of Al-Ce-Mg alloys, nanoindentation experiments are conducted in this study. A crystal plasticity finite element model (CPFEM) with the evolution of geometrically necessary dislocations (GNDs) is applied to simulate the indentation in individual grains. A parametric study is carried out to investigate the sensitivity of each crystal plasticity model parameter to the indentation behavior. The highly sensitive parameters are calibrated by matching the indentation load-depth curves, while the rest parameters are obtained from bulk polycrystal uniaxial tension tests. Overall, satisfactory matching between experiment and simulation is obtained for each individual grain. The calculated hardness, as determined from the experiment, shows the dependence on indent depth, which is captured by the GND model. Furthermore, the effect of grain orientation and neighboring grains to nanoindentation behavior have been discussed with the comparison between the simulation and experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Anisotropic magneto-resistivity and magnetocaloric effect in DyAl 2

Here, in this study, we experimentally and theoretically investigate the correlation between the anisotropic magnetic resistivity and magnetocaloric effect in DyAl 2 single crystals. DyAl 2 crystallizes in the C15 Laves phase structure with cubic symmetry. While some earlier studies revealed that the isothermal entropy change in dialuminides follows a similar trend as the electrical resistivity change as a function of temperature and magnetic field, the correlation between anisotropic behavior of these two physical parameters is yet to be explored to the best of our knowledge. To address this gap, we measured electrical resistivity of DyAl 2 single crystals along two different directions in zero and applied magnetic fields and compared the experimental results with our theoretical model. For the theoretical analysis, we employed a model Hamiltonian in the mean-field approximation, considering the exchange interaction, Zeeman effect, and crystalline electric field associated with the cubic symmetry. Our findings reveal a significant dependence of DyAl 2 resistivity on the direction of the applied magnetic field, in agreement with our theoretical results. These outcomes emphasize the interplay between magnetocaloric effect and magneto-resistivity, underscoring the potential of the magnetocaloric effect as a valuable tool for gaining deeper insights into basic physical properties including electron transport behavior.

36 MATERIALS SCIENCE↗