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DOE OSTI2026

Direct Ab Initio Simulation of the Synthesis of BaZrO 3 and the Microstructure Impacts on Proton Transport

Controlling and predicting the processing-structure-performance relationship in functional materials is a grand challenge in materials science, with important implications for a wide range of emerging applications; a high fidelity understanding of the performance impact of microstructures formed under synthesis conditions is required to develop advanced materials, such as solid-state fuel cells and electrolyzers. Using the ceramic BaZrO 3 as a case study, we directly simulate the synthesis and investigate how proton transport is dictated by microstructures. We develop a framework that couples density functional theory (DFT), machine-learning interatomic potential (MLIP) driven molecular dynamics, and grand canonical Monte Carlo to perform large-scale, microstructure-resolved, atomistic simulations of proton transport in experimentally representative polycrystalline structures. Our fully ab initio approach, using a MLIP as a proxy for DFT, allows us to quantify the competition between two distinct diffusion mechanisms: one associated with grain-boundary regions and another within grains. When the impacts of grain boundaries are taken into account, proton transport exhibits substantial deviation from the bulk oxide limit. This addresses long-standing discrepancies between theory and experiments. Our integrated approach provides atomistic insight into microstructure-dependent proton pathways in BaZrO 3 and establishes a general protocol for predicting processing-structure-performance relationships.

organic↗

NASA NTRS2012

Development of Field-Controlled Smart Optic Materials (ScN, AlN) with Rare Earth Dopants

The purpose of this investigation is to develop the fundamental materials and fabrication technology for field-controlled spectrally active optics that are essential for industry, NASA, and DOD applications such as: membrane optics, filters for LIDARs, windows for sensors, telescopes, spectroscopes, cameras, flat-panel displays, etc. ScN and AlN thin films were fabricated on c-axis Sapphire (0001) or quartz substrate with the RF and DC magnetron sputtering. The crystal structure of AlN in fcc (rocksalt) and hcp (wurtzite) were controlled. Advanced electrical characterizations were performed, including I-V and Hall Effect Measurement. ScN film has a free carrier density of 5.8 x 10(exp 20)/per cubic centimeter and a conductivity of 1.1 x 10(exp 3) per centimeter. The background ntype conductivity of as-grown ScN has enough free electrons that can readily interact with the photons. The high density of free electrons and relatively low mobility indicate that these films contain a high level of shallow donors as well as deep levels. Also, the UV-Vis spectrum of ScN and AlN thin films with rare earth elements (Er or Ho) were measured at room temperature. Their optical band gaps were estimated to be about 2.33eV and 2.24eV, respectively, which are obviously smaller than that of undoped thin film ScN (2.4eV). The red-shifted absorption onset gives direct evidence for the decrease of band gap (Eg) and the energy broadening of valence band states are attributable to the doping. As the doped elements enter the ScN crystal lattices, the localized band edge states form at the doped sites with a reduction of Eg. Using a variable angle spectroscopic ellipsometer, the decrease in refractive index with applied field is observed with a smaller shift in absorption coefficient.

Kim, Hyun-Jung↗

NASA NTRS1993

Materials And Processes Technical Information System (MAPTIS) LDEF materials data base

A preliminary Long Duration Exposure Facility (LDEF) Materials Data Base was developed by the LDEF Materials Special Investigation Group (MSIG). The LDEF Materials Data Base is envisioned to eventually contain the wide variety and vast quantity of materials data generated from LDEF. The data is searchable by optical, thermal, and mechanical properties, exposure parameters (such as atomic oxygen flux) and author(s) or principal investigator(s). Tne LDEF Materials Data Base was incorporated into the Materials and Processes Technical Information System (MAPTIS). MAPTIS is a collection of materials data which has been computerized and is available to engineers, designers, and researchers in the aerospace community involved in the design and development of spacecraft and related hardware. The LDEF Materials Data Base is described and step-by-step example searches using the data base are included. Information on how to become an authorized user of the system is included.

Funk, Joan G.↗

NASA NTRS2004

Processing Techniques Developed to Fabricate Lanthanum Titanate Piezoceramic Material for High-Temperature Smart Structures

Piezoelectric ceramic materials are potential candidates for use as actuators and sensors in intelligent gas turbine engines. For piezoceramics to be applied in gas turbine engines, they will have to be able to function in temperatures ranging from 1000 to 2500 F. However, the maximum use temperature for state-of-the-art piezoceramic materials is on the order of 300 to 400 F. Research activities have been initiated to develop high-temperature piezoceramic materials for gas turbine engine applications. Lanthanum titanate has been shown to have high-temperature piezoelectric properties with Curie temperatures of T(sub c) = 1500 C and use temperatures greater than 1000 C. However, the fabrication of lanthanum titanate poses serious challenges because of the very high sintering temperatures required for densification. Two different techniques have been developed at the NASA Glenn Research Center to fabricate dense lanthanum titanate piezoceramic material. In one approach, lower sintering temperatures were achieved by adding yttrium oxide to commercially available lanthanum titanate powder. Addition of only 0.1 mol% yttrium oxide lowered the sintering temperature by as much as 300 C, to just 1100 C, and dense lanthanum titanate was produced by pressure-assisted sintering. The second approach utilized the same commercially available powders but used an innovative sintering approach called differential sintering, which did not require any additive.

Goldsby, Jon C.↗

NASA NTRS1980

Material problems in solar sail development

The paper considers the solar sail principle as an effective means of space propulsion. The heliogyro configuration is discussed including the hub structures, the flap-hinge brace assembly, and the blade. The material requirements of the sail film made of metallized polymers, the tendons produced from a polymer-graphite fiber composite, and battens constructed of graphite/epoxy tubings are considered, noting that not all of these materials were readily available. It was concluded that the primary material problems are the environmental degradation of polymer films, the meteoroid hazard, and the production capacity for large polymer film quantities.

Steurer, W. H.↗

DOE OSTI2020

Patterning of magneto-optical nanomaterials

Patterning of colloidal particles in precisely organized architectures has attracted intense research interest for decades. This is due to their potential applications in flexible electronics, magnetic and optical devices, sensors, biotechnology, communications, etc. However, creation of mesoscale assemblies at commercial scale received less attention. The mesoscale systems reside between the micro- and macroscopic scales, with length dimensions from ≈ 100 um to 5mm. One way to create mesoscale materials is to leverage decades of experimental and theoretical research in nanomaterials field that allows us to precisely create and control the placement of nanoscale materials. We developed a versatile and automatic mesoscale patterning technology that provide precise and consistent control and special arrangement of functional nanomaterials. The versatility of the strategy is demonstrated by patterning nanoparticles with different dimensions, shapes and compositions, tethered with various functionalities and subjected to different external stimuli. Nanomaterials were created via the paten t pending automated flow-throughput domain process (AFTDP), aka nano-additive manufacturing approach, recently developed by us, based on a unique small-scale fluidics concept, that enables a uniform reaction environment for production of high-quality materials in large quantities.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Unifying Quantum Materials Modeling and Experiments: The Role of Machine Learning Interatomic Potentials

Computational experiments have emerged as a powerful complement to traditional experiments in the design of new materials. The development of machine learning (ML) and deep learning techniques, combined with database construction and data mining, has significantly enhanced traditional quantum mechanical methods. This synergy enables the rapid development of structure-property relationships. In this talk, I will discuss our recent efforts in applying Machine Learning Interatomic Potentials (MLIAPs) to accelerate materials modeling across various material classes and challenging applications where traditional methods fall short. First, I will highlight the success of MLIAPs in accurately modeling the melting behavior of complex materials. Our results demonstrate high fidelity with experimental observations and also with calculated reference melting temperatures. In the second application, I will discuss how MLIAPs are trained and applied to elucidate the interplay between segregation tendencies and surface reconstructions in CuNi alloys under oxidizing conditions. A key factor in the success of these MLIAP applications is the design of minimalistic yet flexible datasets along with a computational framework for training MLIAPs.

Saidi, Wissam↗

NASA NTRS1994

Teacher Enhancement Institute

In a team building, team teaching strategy with four faculty, can learning strategies such as educational technology and problem based learning be provided to forty local teachers of primary, elementary, and secondary students? The impetus for the effort is to provide information about science and engineering at NASA and motivate students to pursue careers in science and technology. Teachers, identified and selected through a rigorous application procedure, participated in a two week workshop for a graduate credit. Teachers were exposed to computer applications such as INTERNET, MOSAIC, Power Machintosh word processing, NASA scientists, and laboratory experiments. Teachers were evaluated on level and quality of their participation, design of teacher application materials and relevant lesson plans and presentations. The results show that teachers, regardless of preparation and background, can learn science and engineering applications and develop relevant materials to transfer information to their classroom. Follow-up during the academic year will show that teachers are successfully using materials.

Simmons, Ron W.↗

NASA NTRS2003

Syntactic Metals: A Survey of Current Technology

Syntactic metals are a relatively new development in materials science. Several approaches to synthesizing these materials have been tried, and the handful of researchers in this field are beginning to make progress in defining useful compositions and processes. Syntactic metals can provide materials with dramatically improved specific strength and stiffness over their parent alloys, while retaining the isotropy that makes ordinary metals preferable to fiber-reinforced laminated composites in many applications. This paper reviews syntactic material concepts in general, the current state of the art (including the author's own work in syntactic aluminum), and the direction of future developments.

Erikson, Ray↗

NASA NTRS1997

Ion Exchange Equilibrium and Kinetic Properties of Polyacrylate Films and Applications to Chemical Analysis and Environmental Decontamination

One of the goals of the original proposal was to study how cross-linking affects the properties of an ion exchange material(IEM) developed at Lewis Research Center. However, prior to the start of this work, other workers at LERC investigated the effect of cross-linking on the properties of this material. Other than variation in the ion exchange capacity, the chemical characteristics were shown to be independent of the cross-linking agent, and the degree of cross-linking. New physical forms of the film were developed (film, supported film, various sizes of beads, and powder). All showed similar properties with respect to ion exchange equilibria but the kinetics of ion exchange depended on the surface area per unit mass; the powder form of the IEM exchanging much more rapidly than the other forms. The research performed under this grant was directed towards the application of the IEM to the analysis of metal ions at environmental concentrations.

Tanner, Stephen P.↗

DOE OSTI2023

Effect of Methyl Groups on Formation of Ordered or Layered Graphitic Materials from Aromatic Molecules

Abstract Developing functionally complex carbon materials from small aromatic molecules requires an understanding of how the chemistry and structure of its constituent molecules evolve and crosslink, to achieve a tailorable set of functional properties. Here, molecular dynamics (MD) simulations are used to isolate the effect of methyl groups on condensation reactions during the oxidative process and evaluate the impact on elastic modulus by considering three monodisperse pyrene‐based systems with increasing methyl group fraction. A parameter to quantify the reaction progression is designed by computing the number of new covalent bonds formed. Utilizing the previously developed MD framework, it is found that increasing methylation leads to an almost doubling of bond formation, a larger fraction of the new bonds oriented in the direction of tensile stress, and a higher basal plane alignment of the precursor molecules along the direction of tensile stress, resulting in enhanced tensile modulus. Additionally, via experiments, it is demonstrated that precursors with a higher fraction of methyl groups result in a higher alignment of molecules. Moreover, increased methylation results in the lower spread of single molecule alignment which may lead to smaller variations in tensile modulus and more consistent properties in carbon materials derived from methyl‐rich precursors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Nanoscale Quantum Imaging of Field-Free Deterministic Switching of a Chiral Antiferromagnet

Recently, unconventional spin-orbit torques (SOTs) with tunable spin generation have opened new pathways for designing novel magnetization control for cutting-edge spintronics innovations. A leading research thrust is to develop field-free deterministic magnetization switching for implementing scalable and energy favorable magnetic recording and storage, which have been demonstrated in conventional ferromagnetic and antiferromagnetic material systems. Here, in this work, we extend this advanced magnetization control strategy to chiral antiferromagnet Mn 3 ⁢Sn using spin currents with out-of-plane canted polarization generated from low-symmetry van der Waals (vdW) material WTe 2 . Numerical calculations suggest that dampinglike SOT of spins injected perpendicular to the kagome plane of Mn 3⁢ Sn serves as a driving force to rotate the chiral magnetic order, while the fieldlike SOT of spin currents with polarization parallel to the kagome plane provides the bipolar deterministicity to the magnetic switching in the absence of an external magnetic field. We further introduce scanning quantum microscopy to visualize nanoscale evolutions of Mn 3 ⁢Sn magnetic domains during the field-free switching process, corroborating the exceptionally large magnetic switching ratio up to 90%. Our results highlight the opportunities provided by hybrid SOT material platforms consisting of noncollinear antiferromagnets and low-symmetry vdW spin source materials for developing next-generation spintronic logic devices.

2-dimesional systems↗

NASA NTRS1978

Interdisciplinary research and development on the effects of the nature and properties of ceramic materials in the design of advanced structural components

An educational development and supportive research program on ceramic materials established to advance design methodology, improve materials, and develop engineers knowledgable in design with and use of high performance ceramic materials is described. Emphasis is on the structures and related materials problems in a ceramic turbine engine, but applications in coal gasification, solar conversion, and magnetohydrodynamic technologies are considered. Progress of various research projects in the areas of new materials, processing, characterization, and nondestructive testing is reported. Fracture toughness determination, extended X-ray absorption fine structure measurements, and grain boundary effects in beta-alumina are among the topics covered.

Source record↗

DOE OSTI2018

Adsorption and Destruction of the G-Series Nerve Agent Simulant Dimethyl Methylphosphonate on Zinc Oxide

Organophosphorus chemical warfare agents (CWAs) are extremely toxic compounds that are nominally mitigated with gas mask filtration employing metal oxide impregnated activated carbon filtration material. To develop more effective sorbents, it is important to understand the surface chemistry between these organophosphorus compounds and the individual components that make up these filtration materials. In this study, density functional theory (DFT) and Fourier transform infrared spectroscopy (FTIR) were employed to investigate the adsorption and decomposition mechanisms between a sarin simulant molecule, dimethyl methylphosphonate (DMMP), and zinc oxide, which is a component found in current filtration materials. Theoretical calculations show that DMMP readily adsorbs to a pristine and hydroxylated ZnO ($101\bar 0$) surface with average adsorption energies of 132 and 65 kJ mol –1 , respectively. Experimental diffuse reflectance fourier transform infrared spectroscopy (DRIFTS) reveals that ZnO adsorbs water and readily hydroxylates under ambient conditions, which can facilitate adsorption through hydrogen bonding of the P$=$O to ZnO surface hydroxyls. FTIR gas phase analysis also reveals that DMMP decomposes in the presence of ZnO nanoparticles (NPs) to produce methanol at room temperature. Assuming a fully hydroxylated surface of ZnO, DFT calculations reveal several plausible mechanisms for DMMP decomposition to form methanol with an activation energy barrier of 99.6 kJ mol –1 . Finally, on the basis of this energy barrier to decompose DMMP, a turnover frequency (TOF) of only 3.5 × 10 –7 s –1 is calculated assuming full coverage of DMMP on the ZnO nanoparticles tested. This value is qualitatively consistent with experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Novel Zoned Waste-forms for High-Priority Radionuclide Waste Streams

This report describes the potential of a novel class of materials—α-ZrW 2 O 8 , Zr 2 WP 2 O 12 , and related compounds that contract upon amorphization as possible radionuclide waste-forms. The proposed ceramic waste-forms would consist of zoned grains, or sintered ceramics with center- loaded radionuclides and barren shells. Radiation-induced amorphization would result in core shrinkage but would not fracture the shells or overgrowths, maintaining isolation of the radionuclide. In this report, we have described synthesis techniques to produce phase-pure forms of the materials, and how to fully densify those materials. Structural models for the materials were developed and validated using DFPT approaches, and radionuclide substitution was evaluated; U(IV), Pu(IV), Tc(IV) and Tc(VII) all readily substitute into the material structures. MD modeling indicated that strain associated with radiation-induced amorphization would not affect the integrity of surrounding crystalline materials, and these results were validated via ion beam experimental studies. Finally, we have evaluated the leach rates of the barren materials, as determined by batch and flow-through reactor experiments. ZrW 2 O 8 leaches rapidly, releasing tungstate while Zr is retained as a solid oxide or hydroxide. Tungsten release rates remain elevated over time and are highly sensitive to contact times, suggesting that this material will not be an effective waste-form. Conversely, tungsten releases rates from Zr 2 WP 2 O 12 rapidly drop, show little dependence on short-term changes in fluid contact time, and in over time, become tied to P release rates. The results presented here suggest that this material may be a viable waste-form for some hard-to-handle radionuclides such as Pu and Tc.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1976

Photorefractive materials for optical storage and display

Real-time data storage and processing using optical techniques have been considered in recent years. Of particular interest are photosensitive electro-optic crystals which permit volume storage in the form of phase holograms, by means of a charge transfer process. A survey of the state of the art of such holographic memories is presented. The physical mechanism responsible for the formation of phase holograms in such crystals is discussed. Attention is focused on various aspects of materials characterization, development and utilization. Experimental reversible holographic read-write memory systems with fast random access and high storage capacity employing this new class of photosensitive materials have already been demonstrated.

Shah, R. R.↗

NASA NTRS1991

Mining the air - Resources of other worlds may reduce mission costs

It is proposed that the mining of resources on another planet to support operations there and also to provide a means for the return trip to earth provides a less expensive way to send humans beyond low earth orbit to live on the moon and to explore Mars. Since a large fraction of any chemical propellant combination is the oxidizer that burns with the fuel to generate the rocket jet, and for life support, the generation of oxygen from any of its atmospheric or mineral compounds is a valuable capability. Such materials include the lunar minerals ilmenite and anorthite, Martian permafrost, water ice at the Martian poles, and atmospheric carbon dioxide on Mars. The possibilities of developing such technologies are discussed and the prospects of developing building materials for such facilities from local resources are considered. The role of the Space Engineering Research Center at the University of Arizona in exploring the use of local planetary resources is noted.

Ramohalli, Kumar↗

NASA NTRS2004

Predicting the Influence of Nano-Scale Material Structure on the In-Plane Buckling of Orthotropic Plates

A multi-scale analysis of the structural stability of a carbon nanotube-polymer composite material is developed. The influence of intrinsic molecular structure, such as nanotube length, volume fraction, orientation and chemical functionalization, is investigated by assessing the relative change in critical, in-plane buckling loads. The analysis method relies on elastic properties predicted using the hierarchical, constitutive equations developed from the equivalent-continuum modeling technique applied to the buckling analysis of an orthotropic plate. The results indicate that for the specific composite materials considered in this study, a composite with randomly orientated carbon nanotubes consistently provides the highest values of critical buckling load and that for low volume fraction composites, the non-functionalized nanotube material provides an increase in critical buckling stability with respect to the functionalized system.

Gates, Thomas S.↗