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NASA NTRS2004

Solar Pumped High Power Solid State Laser for Space Applications

Highly coherent laser light provides a nearly optimal means of transmitting power in space. The simplest most direct means of converting sunlight to coherent laser light is a solar pumped laser oscillator. A key need for broadly useful space solar power is a robust solid state laser oscillator capable of operating efficiently in near Earth space at output powers in the multi hundred kilowatt range. The principal challenges in realizing such solar pumped laser oscillators are: (1) the need to remove heat from the solid state laser material without introducing unacceptable thermal shock, thermal lensing, or thermal stress induced birefringence to a degree that improves on current removal rates by several orders of magnitude and (2) to introduce sunlight at an effective concentration (kW/sq cm of laser cross sectional area) that is several orders of magnitude higher than currently available while tolerating a pointing error of the spacecraft of several degrees. We discuss strategies for addressing these challenges. The need to remove the high densities of heat, e.g., 30 kW/cu cm, while keeping the thermal shock, thermal lensing and thermal stress induced birefringence loss sufficiently low is addressed in terms of a novel use of diamond integrated with the laser material, such as Ti:sapphire in a manner such that the waste heat is removed from the laser medium in an axial direction and in the diamond in a radial direction. We discuss means for concentrating sunlight to an effective areal density of the order of 30 kW/sq cm. The method integrates conventional imaging optics, non-imaging optics and nonlinear optics. In effect we use a method that combines some of the methods of optical pumping solid state materials and optical fiber, but also address laser media having areas sufficiently large, e.g., 1 cm diameter to handle the multi-hundred kilowatt level powers needed for space solar power.

Fork, Richard L.↗

DOE OSTI2025

Machine-learning-enabled on-the-fly analysis of RHEED patterns during thin film deposition by molecular beam epitaxy

Thin film deposition is a fundamental technology for the discovery, optimization, and manufacturing of functional materials. Deposition by molecular beam epitaxy (MBE) typically employs reflection high-energy electron diffraction (RHEED) as a real-time in situ probe of the growing film. However, the state-of-the-art for RHEED analysis during deposition requires human observation. Here, we present an approach using machine learning (ML) methods to monitor, analyze, and interpret RHEED images on-the-fly during thin film deposition. In the analysis workflow, RHEED pattern images are collected at one frame per second and featurized using a pretrained deep convolutional neural network. The feature vectors are then statistically analyzed to identify changepoints; these changepoints can be related to changes in the deposition mode from initial film nucleation to a transition regime, smooth film deposition, and in some cases, an additional transition to a rough, islanded deposition regime. The feature vectors are additionally analyzed via graph analysis and community classification. The graph is quantified as a stabilization plot, and we show that inflection points in the stabilization plot correspond to changes in the growth regime. The full RHEED analysis workflow is termed RHAAPsody and includes data transfer and output to a visual dashboard. We demonstrate the functionality of RHAAPsody by analyzing the precaptured RHEED images from epitaxial depositions of anatase TiO2 on SrTiO3(001) and show that the analysis workflow can be executed in less than 1 s. Our approach shows promise as one component of ML-enabled real-time feedback control of the MBE deposition process.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Impact of Integration Scheme on Performance of Anisotropic Plasticity Models

Given the prevalent role of metals in a variety of industries, schemes to integrate corresponding constitutive models in finite element applications have long been studied. A number of formulations have been developed to accomplish this task; each with their own advantages and costs. Often the focus has been on ensuring the accuracy and numerical stability of these algorithms to enable robust integration. While important, emphasis on these performance metrics may often come at the cost of computational expense potentially neglecting the needs of individual problems. In the current work, the performance of two of the most common integration methods for anisotropic plasticity -- the convex cutting plane (CCP) and closest point projection (CPP) -- across a variety of metrics is assessed; including accuracy and cost. A variety of problems are considered ranging from single elements to large representative simulations including both implicit quasistatic and explicit transient dynamic type responses. The relative performance of each scheme in the different instances is presented with an eye towards guidance on when the different algorithms may be beneficial.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Palladium at high pressure and high temperature: A combined experimental and theoretical study

Palladium is one of the most important technological materials, yet its phase diagram remains poorly understood. At ambient conditions, its solid phase is face-centered cubic (fcc). However, another solid phase of Pd, body-centered cubic (bcc), was very recently predicted in two independent theoretical studies to occur at high pressures and temperatures. In this work, we report an experimental study on the room-temperature equation of state (EOS) of Pd to a pressure of 80 GPa, as well as a theoretical study on the phase diagram of Pd including both fcc-Pd and bcc-Pd. Our theoretical approach consists in ab initio quantum molecular dynamics (QMD) simulations based on the Z methodology which combines both direct Z method for the simulation of melting curves and inverse Z method for the calculation of solid–solid phase transition boundaries. We obtain the melting curves of both fcc-Pd and bcc-Pd and an equation for the fcc–bcc solid–solid phase transition boundary as well as the thermal EOS of Pd which is in agreement with experimental data and QMD simulations. We uncover the presence of another solid phase of Pd on its phase diagram, namely, random hexagonal close-packed (rhcp), and estimate the location of the rhcp-bcc solid–solid phase transition boundary and the rhcp–fcc–bcc triple point. We also discuss the topological similarity of the phase diagrams of palladium and silver, the neighbor of Pd in the periodic table. We argue that Pd is a reliable standard for shock-compression studies and present the analytic model of its principal Hugoniot in a wide pressure range.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Palladium at high pressure and high temperature: A combined experimental and theoretical study

Palladium is one of the most important technological materials, yet its phase diagram remains poorly understood. At ambient conditions, its solid phase is face-centered cubic (fcc). However, another solid phase of Pd, body-centered cubic (bcc), was very recently predicted in two independent theoretical studies to occur at high pressures and temperatures. In this work, we report an experimental study on the room-temperature equation of state (EOS) of Pd to a pressure of 80 GPa, as well as a theoretical study on the phase diagram of Pd including both fcc-Pd and bcc-Pd. Our theoretical approach consists in ab initio quantum molecular dynamics (QMD) simulations based on the Z methodology which combines both direct Z method for the simulation of melting curves and inverse Z method for the calculation of solid–solid phase transition boundaries. We obtain the melting curves of both fcc-Pd and bcc-Pd and an equation for the fcc–bcc solid– solid phase transition boundary as well as the thermal EOS of Pd which is in agreement with experimental data and QMD simulations. We uncover the presence of another solid phase of Pd on its phase diagram, namely, random hexagonal close-packed (rhcp), and estimate the location of the rhcp-bcc solid–solid phase transition boundary and the rhcp–fcc–bcc triple point. We also discuss the topological similarity of the phase diagrams of palladium and silver, the neighbor of Pd in the periodic table. We argue that Pd is a reliable standard for shock-compression studies and present the analytic model of its principal Hugoniot in a wide pressure range.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Biobased chemical recycling: aminolysis of PET using renewable reagents and monomers to synthesize new semi-aromatic polyamides

Chemical recycling of PET is a method of depolymerizing polymer chains to monomeric components enabling the synthesis of second-generation materials with virgin-like quality. Commercial chemical recycling techniques rely upon high pressure methanolysis to create precursors capable of synthesizing a second-generation PET resin. However, despite the circular approach of methanolysis, a product with a very short lifespan and similar value is created. The approach of the current study is to utilize aminolysis as an ambient pressure technique to create precursors for higher value materials with longer lifespans to address the current crisis in plastic waste. Semi-aromatic polyamides (SAP) are desired in this circumstance because of their high melting point and heat resistance combined with good melt-processability similar to aliphatic polyamides. In this study SAPs were synthesized using precursors recovered from the aminolysis of PET employing biobased diamines and dicarboxylic acids. While aminolysis has been explored in previous studies, this work investigated the use of biobased components from castor oil: decamethylene diamine during recycling and sebacic acid during polymerization. Polymer synthesis resulted in the formation of SAPs similar to polyphthalamides (PPA) with novel structures given the aromatic portion from terephthalic acid (TPA) and aliphatic portion from the diamines and diacids. The synthesized materials exhibited excellent thermal stability with high glass transition temperatures. Novel polymers were created with varying aliphatic chain length to understand fundamental parameters needed to produce a valuable polymer from post-consumer waste.

High performance Applications↗

DOE OSTI2021

(U) Using the MCNP6 Perturbation Capability for Source Nuclide Density Sensitivities

The Taylor series (differential operator) perturbation method, as implemented in the PERT capability in MCNP6 (Ref. 1), can be used for first- and second-order sensitivity analyses in fixed-source problems. Unfortunately, the PERT capability does not yet work with point-detector (F5) or pulse-height (F8) tallies. Also, the second-order Taylor series term lacks the cross terms that would allow the calculation of mixed sensitivities. Finally, the PERT capability does not compute any sensitivities involving the source in a fixed-source problem. When neutrons or gamma rays are emitted due to radioactive decay, the source rate density depends intrinsically on the nuclide densities in the source material. When the PERT capability in MCNP6 is used to compute sensitivities of a response to nuclide and material densities, those sensitivities do not include the effect of the source.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2015

A Fully Nonmetallic Gas Turbine Engine Enabled by Additive Manufacturing of Ceramic Composites: Additive Manufacturing and Characterization of Ceramic Composites - Part III

This publication is the third part of a three part report of the project entitled "A Fully Nonmetallic Gas Turbine Engine Enabled by Additive Manufacturing" funded by NASA Aeronautics Research Institute (NARI). The objective of this project was to conduct additive manufacturing to produce ceramic matrix composite materials and aircraft engine components by the binder jet process. Different SiC powders with median sizes ranging from 9.3 to 53.0 microns were investigated solely and in powder blends in order to maximize powder packing. Various infiltration approaches were investigated to include polycarbosilane (SMP-10), phenolic, and liquid silicon. Single infiltrations of SMP-10 and phenolic only slightly filled in the interior. When the SMP-10 was loaded with sub-micron sized SiC powders, the infiltrant gave a much better result of filling in the interior. Silicon carbide fibers were added to the powder bed to make ceramic matrix composite materials. Microscopy showed that the fibers were well distributed with no preferred orientation on the horizontal plane and fibers in the vertical plane were at angles as much as 45deg. Secondary infiltration steps were necessary to further densify the material. Two to three extra infiltration steps of SMP-10 increased the density by 0.20 to 0.55 g/cc. However, the highest densities achieved were 2.10 to 2.15 g/cc. Mechanical tests consisting of 4 point bend tests were conducted. Samples from the two CMC panels had higher strengths and strains to failure than the samples from the two nonfiber reinforced panels. The highest strengths were from Set N with 65 vol% fiber loading which had an average strength of 66 MPa. Analysis of the fracture surfaces did not reveal pullout of the reinforcing fibers. Blunt fiber failure suggested that there was not composite behavior. The binder jet additive manufacturing method was used to also demonstrate the fabrication of turbine engine vane components of two different designs and sizes. The binder jet method has benefits over the conventional manufacturing of CMCs in that prototype and production parts can be fabricated quickly and economically with no tooling and extensive hand layup.

Additive Manufacturing↗

NASA NTRSDate not supplied

Ab initio ground states of strongly-correlated materials on quantum computers

The accurate first-principles description of strongly-correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving accurate many-body Hamiltonians including strong correlations, representing a subspace of interest of a material, using density functional theory calculations as a starting point. However, the solution of these material-specific models can scale exponentially on classical computers, constituting a challenge. Here we propose that utilizing quantum computers for obtaining the properties of downfolded Hamiltonians yields an accurate description of the ground state properties of strongly-correlated systems, while circumventing the exponential scaling problem. We benchmark the solution of Hubbard-like models obtained through downfolding by utilizing a classical tensor network implementation of variational quantum eigensolvers (VQE), and we reveal a strategy for driving the optimization through a hybrid minimization of the energy and maximization of the overlap with an approximate solution obtained through low-cost computational methods. This results in a reduction of the energy error by orders of magnitude compared to conventional VQE approaches, and allows us to reproduce long-range correlations for the first time. We demonstrate our first-principles approach for diverse strongly-correlated materials, correctly predicting the antiferromagnetic state of one-dimensional cuprate Ca 2 CuO 3 , the excitonic ground state of monolayer WTe2, and the charge-ordered state of correlated metal SrVO 3 . Our efficient computational implementation allows us to simulate large systems with up to 54 qubits and encompassing up to four correlated bands, which is indicative of the complexity that our framework can address.

Antonios M Alvertis↗

NASA NTRS2001

Inexpensive Method for Growing Unidirectional Oriented Materials Using Friction-Transferred Poly(tetrafluoroethylene) Substrates

In recent years, there has been an increasing interest in properties of unidirectional materials grown on highly oriented polymer surfaces such as the poly(tetrafluoroethylene) (PTFE) films coated onto smooth glass surfaces. In this technique, a thin PTFE film is deposited by sliding or rubbing a Teflon bar over a heated glass surface at a specific temperature. Depending on the pressure, temperature and sliding rate the thickness of deposited layers can be varied from 30 A to 150 A. The PTFE-coated substrate is simple yet surprising versatile for oriented growth of many organic, inorganic and polymer. The significant aspect of PTFE films is their unusual ability to molecularly align a wide variety of materials grown onto them from solution, melt or vapor phase deposition, at temperature below the melting point of PTFE (approx. 340 C). The PTFE structure may be derived, in part, from the multitude of ridges forming in the film and these ridges can presumably provide effective nucleation sites to induce the unidirectional growth of variety of materials. Electron diffraction studies of these films revealed that the PTFE macromolecules are oriented parallel to each other along the sliding direction. Direct observation of the film thickness, molecular structure and individual fluorine atoms from these highly oriented films were achieved using atomic force microscopy (AFM). In this paper, we also report the first direct observation of individual fluorine atoms, and the measurement of the fluorine-helix and carbon-helix radii to be 1.70 A and 0.54 A, respectively.

Lee, Jonathan A.↗

NASA NTRS2004

Realtime Knowledge Management (RKM): From an International Space Station (ISS) Point of View

We are developing automated methods to provide realtime access to spacecraft domain knowledge relevant a spacecraft's current operational state. The method is based upon analyzing state-transition signatures in the telemetry stream. A key insight is that documentation relevant to a specific failure mode or operational state is related to the structure and function of spacecraft systems. This means that diagnostic dependency and state models can provide a roadmap for effective documentation navigation and presentation. Diagnostic models consume the telemetry and derive a high-level state description of the spacecraft. Each potential spacecraft state description is matched against the predictions of models that were developed from information found in the pages and sections in the relevant International Space Station (ISS) documentation and reference materials. By annotating each model fragment with the domain knowledge sources from which it was derived we can develop a system that automatically selects those documents representing the domain knowledge encapsulated by the models that compute the current spacecraft state. In this manner, when the spacecraft state changes, the relevant documentation context and presentation will also change.

Robinson, Peter I.↗

DOE OSTI2022

Efficient and universal characterization of atomic structures through a topological graph order parameter

Abstract A graph-based order parameter, based on the topology of the graph itself, is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system and is transferable to all structural geometries. Four sets of data are used to validate both the generalizability and accuracy of the algorithm: (1) liquid lithium configurations spanning up to 300 GPa, (2) condensed phases of carbon along with nanotubes and buckyballs at ambient and high temperature, (3) a diverse set of aluminum configurations including surfaces, compressed and expanded lattices, point defects, grain boundaries, liquids, nanoparticles, all at nonzero temperatures, and (4) eleven niobium oxide crystal phases generated with ab initio molecular dynamics. We compare our proposed method to existing, state-of-the-art methods for the cases of aluminum and niobium oxide. Our order parameter uniquely classifies every configuration and outperforms all studied existing methods, opening the door for its use in a multitude of complex application spaces that can require fine structure-level characterization of atomistic graphs.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Final Technical Report for "Cloud-based Low-Scaling Quantum Chemistry Simulations for Materials"

The objective of phase I was to develop the basic infrastructure for performing efficient hybrid DFT calculations on solid materials with a turnaround time amenable to the use in large-scale data-driven approaches. To fulfill the goal we have developed a novel algorithm that significantly reduces the cost of exchange matrix formation. The algorithm does so by making use of three ingredients (a) interpolative decomposition of the electron integrals (b) robust pseudospectral method and (c) occ-RI approach. Our published work demonstrates that the algorithm is orders of magnitude faster than any other hybrid-DFT method and is on the order of only 3-4 times slower than pure DFT. All steps of the algorithm developed during phase I can be accelerated to the point that, for large enough systems, the diagonalization of the Fock matrix will become the most expensive step. To treat such large systems we have created an interface to the ASCR-funded PEXSI library. The PEXSI method is used to compute the density matrix directly from the Fock matrix in a manner that preserves the sparsity of the local representation.

Shiozaki, Toru↗

NASA NTRS1993

Method and apparatus for measuring the strain developed in a coated surface

A method and apparatus are provided for determining the strain developed in a coated surface. A beam with a coating on a surface thereof is mounted as a cantilever and a force is applied to the free end of the beam to cause deflection of the beam until the coating on the beam fails. The strain in the beam, and hence in the coating at the point of failure, is determined based on the dimensions of the beam, the point along the beam where failure of the coating occurs and the amount of deflection of the beam, and this determination is made independently of the temperature of the beam and the material from which the beam is made. The determination is made based on the equation E= 1.5hdx/l(exp 3), where E is strain, h is the beam thickness, d is the beam deflection, x is the distance from the free end of the beam to the point where failure of the coating occurred, and l is the length of the beam.

Smith, Sheldon M.↗

NASA NTRS2005

Learning Effectiveness of the NASA Digital Learning Network

Student participation in actual investigations which develop inquiry and intellectual skills has long been regarded as an essential component of science instructions (Schwab, 1962; White, 1999). Such investigations give students an opportunity to appreciate the spirit of science and promote an understanding of the nature of science. However, classroom research conducted over the past 20 years describes science teaching as primarily teacher centered. Typical instruction consists of whole class, noninteractive activities in which individual seatwork has constituted the bulk of classroom interactions (Tobin and Gallagher, 1997). Students typically learn science from textbooks and lectures. Their main motivation is to do reasonably well on tests and examinations (Layman, 1999). During the past five years, infrastructure constraints have reduced to the point that many schools systems can now afford low cost, high quality video conferencing equipment (International Society for Technology in Education, 2003). This study investigates the use of interactive video conferencing vs. face to face interaction with hands-on, inquiry based activities. Some basic questions to be addressed are: How does the delivery method impact the students understanding of the goals of the experiment? Are students explanation of the strategies of experimentation different based on the method of instruction that was provided. Do students engaged in a workshop with the instructor in the room vs. an instructor over video conferencing have different perception of the understanding of the subject materials?

Hix, Billy↗

DOE OSTI2021

In-situ synchrotron X-ray micro-diffraction investigation of ultra-low-strain deformation microstructure in laminated Ti-Al composites

An ultra-low-strain deformation microstructure was revealed for the first time non-destructively in the bulk interior of an annealed laminated Ti-Al composite-in the "fully recrystallized" Al layer-by a synchrotron-based micro-diffraction technique, namely differential aperture X-ray microscopy (DAXM), through real space mapping with a very high angular resolution (0.01 degrees). This ultra-low-strain deformation microstructure was found to result from the thermal stress, induced during cooling after annealing, due to the different coefficients of thermal expansion for the Ti and Al layers. The annealed sample was further tensile deformed to a strain of 1.66% and followed by in situ DAXM and analyzed by various misorientation mapping methods. The results pointed to the important effects of the initial microstructure and the interface constraint, as well as the grain size and crystal orientation, on the plastic deformation. A gradient in dislocation density from the layer interface to the center was found in the Al layer of the annealed sample, and this gradient increased slightly during tensile deformation. The variation of the dislocation density was further discussed based on the activation and interaction of dislocations in grains of different sizes and orientations during plastic deformation. The findings of this study provided valuable insights in understanding the constraint effect of the laminated metal composite and the design of novel composite materials. (c) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Crystallographic orientation↗

DOE OSTI2023

Spherical powders: Control over the size and morphology of powders for additive manufacturing and enriched stable isotope nuclear targets

Metal powders are a fundamental starting point for fabricating many types of nuclear targets. Elemental powder properties can differ drastically between batches, even when using the same method. Therefore, the variation in morphology and the size of metal powders can cause variable quality and produce inconsistent results with what are otherwise proven target manufacturing techniques. Additive manufacturing has additional requirements for higher quality and more uniform feedstock. The production of spheroidized powders with uniform, reproducible properties and a narrow size distribution represents unexplored opportunities for experiments. These opportunities include experimenting with solid metals that can now flow like liquids, new options for powder handling and dispensing, and new target fabrication methods using additive manufacturing. The Stable Isotope Materials and Chemistry Group at Oak Ridge National Laboratory obtained an AMAZEMET rePowder ultrasonic metal atomization tool for creating limited batches of fully dense, free flowing, spherical powders with a narrow size distribution of extremely rare materials. Early results are presented with materials that were produced. The team explores the anticipated limits of this instrument with extremely rare materials (e.g., enriched stable isotopes) and highlights research into new fabrication techniques that provide additional options benefitting the international nuclear target community.

Zach, Mike↗

NASA NTRS2006

Proficiency Testing for Evaluating Aerospace Materials Test Anomalies

ASTM G 86 and ASTM G 74 are commonly used to evaluate materials susceptibility to ignition in liquid and gaseous oxygen systems. However, the methods have been known for their lack of repeatability. The inherent problems identified with the test logic would either not allow precise identification or the magnitude of problems related to running the tests, such as lack of consistency of systems performance, lack of adherence to procedures, etc. Excessive variability leads to increasing instances of accepting the null hypothesis erroneously, and so to the false logical deduction that problems are nonexistent when they really do exist. This paper attempts to develop and recommend an approach that could lead to increased accuracy in problem diagnostics by using the 50% reactivity point, which has been shown to be more repeatable. The initial tests conducted indicate that PTFE and Viton A (for pneumatic impact) and Buna S (for mechanical impact) would be good choices for additional testing and consideration for inter-laboratory evaluations. The approach presented could also be used to evaluate variable effects with increased confidence and tolerance optimization.

Hirsch, D.↗