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DOE OSTI2025

Detector Materials Scoping Study: Research and Development Recommendations

Radiation detection materials have a unique role in many nuclear security missions. The variety of different applications requires the use of different materials whose characteristics are determined by the specific application requirements. While baseline capabilities have been established to use radiation detection in these applications, the potential to greatly advance those capabilities still exists through the development of superior radiation detection materials and/or the development of new materials that enable new technologies to be implemented more effectively. In 2024 the Defense Nuclear Nonproliferation Research and Development (DNN R&D) Near Field Detection Portfolio charged a detector materials scoping study, composed of a group of radiation-detection materials subject matter experts, to produce a community-wide consensus view of the current state of radiation materials research and to set recommendations for expanded investment over a ten-year time frame. This scoping study sought to understand and document the landscape of how radiation detection materials are used, what characteristics drive the selection of various materials, and what developments are needed to drive the state of the art. To respond to this charge, the scoping study created three working groups, each focusing on a different topical area in radiation detection materials research - Semiconductor Materials, Inorganic Scintillators and Organic Scintillators - with the task to identify the current state of the art in materials research and to provide mission-relevant research and development recommendations. Each working group was chaired by two members of the project team with widely recognized expertise in the field. Solicitations were sent out to experts at the DOE national laboratories, industry, academia and federal government agencies to participate in these working groups. The working groups met at regular intervals throughout 2024 and early 2025, each delivering a technical roadmap designed to enable the pursuit of R&D more intensely on high-impact materials challenges and detector solutions that are deemed as the greatest strategic value to DNN R&D and its stakeholders. The roadmap is also intended to help communicate recommended programmatic priorities within DNN R&D and across the nonproliferation and research communities.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Updates on the Predictive Materials Modeling Software Tools

Updates on NASA‘s efforts to build a Predictive Material Modeling (PMM) framework from the micro-scale to the macro-scale are presented in this abstract. The PMM effort is part of the Entry Systems Modeling (ESM) project under NASA’s Game Changing Development (GCD) program. To reduce the need for extensive testing and accelerate the design cycle process, ESM is developing simulation and modeling tools that enable the characterization of the properties of thermal protection materials and their response to extremely hot plasma. The Porous Microstructure Analysis (PuMA) software has been developed to compute effective material properties and perform material response simulations on digitized microstructures of porous media. PuMA is able to import three-dimensional digital images obtained from X-ray microtomography or to generate artificial microstructures that mimic real materials. PuMA also provides a module for interactive 3D visualizations. Version 3, which was recently released as open-source, includes modules to compute simple morphological properties such as porosity, volume fractions, pore diameter, and specific surface area. Additional capabilities include the determination of effective thermal and electrical conductivity (both radiative and solid conduction - including the ability to simulate local anisotropy for the latter); effective diffusivity and tortuosity from the continuum to the rarefied regime; techniques to determine the local material orientation, as well as mechanical properties (elasticity coefficients), and permeability. Computed properties are then used to inform a macro-scale material response model, such as those implemented in the Porous material Analysis Toolbox based on OpenFOAM (PATO) software developed within ESM. The computational model in PATO is a generic heat and mass transfer model for porous reactive materials containing several solid phases and a single gas phase. The detailed chemical interactions occurring between the solid phases and the gas phase are modeled at the pore scale, assuming Local Thermal Equilibrium. Recent efforts include the development of a mechanical erosion model as well as a unified model allowing an intrinsic coupling between fluid and material. Comparison to flight data (Mars Science Laboratory [MSL] Entry Descent and Landing Instrument [MEDLI] and Mars 2020 MEDLI2) is critical in order to validate these computational tools. Examples of ablative material response using the code will be presented, including 3D simulations of the full-scale heatshield of the MSL capsule. The simulations demonstrated the ability of the modern material response code, PATO, to handle the material response of geometrically complex and large domains through the use of massively parallel computations.

material modeling↗

NASA NTRSDate not supplied

Recent Advancements in the PATO Material Response Code

Introduction: Predicting the complicated multiphysics phenomena during atmospheric entry requires high-fidelity modeling tools to refine estimates of mission risks during entry. To this end, new capabilities are being added to the Porous-material Analysis Toolbox based on OpenFOAM (PATO) [1,2,3]. PATO is an open-source software for Computational Material Response (CMR) of reactive porous materials submitted to high-temperature environments. The objective of this work is to highlight current efforts to add to and improve upon the modeling capabilities of PATO. These include efforts to loosely couple PATO with other discipline specialized codes including hypersonic Computational Fluid Dynamics (CFD), to assess the interaction effects between pyrolysis gas blowing and the boundary layer, and Computational Solid Mechanics (CSM), to address modeling of mechanical erosion. Other refinements include surface phenomena modeling capabilities to address the effects of silicone-based coatings applied to the TPS during flight preparation, and a unified multiphase solver for a mixed porous-material and plain-fluid domain. Coupling CMR with CFD (CMR/CFD): A loose coupling between PATO and the Data Parallel Line Relaxation (DPLR) [4] CFD code has been achieved by making use of a blowing boundary condition at the heatshield surface available in DPLR. Starting with heat flux estimates with no pyrolysis gas blowing at the surface, blowing gases are computed by the CMR and passed to the CFD such that aerothermal properties of the environment can be recomputed for a new CMR computation. This leads to an iterative process which is supplemented with an estimate of the radiative heat flux using the Nonequilibrium air radiation (NEQAIR) [5] program. The entire iterative process is illustrated in Figure 1. This coupling strategy has been utilized in computing the MSL material response. The goal is to compare the coupled CMR/CFD results with material response results obtained using traditional blowing corrections. Coupling CMS with CMR: A mechanical erosion model is currently being implemented in PATO to account for the additional mass removal induced by high shear conditions. The modeling process at each timestep consists of updating the mechanical properties as a function of temperature and computing the stress tensor and displacement fields of the material. Then, a failure criteria model determines the regions in which the stress exceeds the ultimate strength values resulting in mesh movement to account for mass removal. This model allows the material response simulation to compute the recession due to both oxidation and shear-induced erosion. The model is demonstrated by computing material response of sphere-cone arc jet samples. Surface Modeling Capabilities: NuSil, a silicone-based coating, was sprayed onto the MSL and Mars 2020 heatshields to mitigate shedding of phenolic dust. To better understand the effects of the NuSil coating on the material response, a novel model has been implemented in PATO. In this model, the equilibrium of the charred NuSil surface is modeled as pure silica, and a constant offset, inspired by the classical spallation model, is added to the the char blowing rate and wall enthalpy to reproduce HyMETS experimental results. The model has also been used to estimate the 3D material response of the MSL heatshield [6]. Unified Solver: In addition to the iterative loose coupling approach mentioned above, a multiphase unified solver is being developed to couple the environment (plain-fluid phase) and the porous-material phase. The solver is based on the volume averaged conservation of mass, momentum, and energy for the macroscale with closure models which include microscale effects through effective physicochemical properties. The unified solver has been used to compute flow through a porous plug and solve the Beavers and Joseph problem [7]. Since the strong coupling between phases is inherent to this solver, modeling assumptions present in other coupling methods of material response are mitigated. This strategy also makes it feasible to capture the competition between surface and volume ablation in the same computational domain, which is usually not possible with other coupling approaches.

Thermal Protection Systems↗

NASA NTRSDate not supplied

Recent Advancements in the PATO Material Response Code

Introduction: Predicting the complicated multiphysics phenomena during atmospheric entry requires high-fidelity modeling tools to refine estimates of mission risks during entry. To this end, new capabilities are being added to the Porous-material Analysis Toolbox based on OpenFOAM (PATO). PATO is an open-source software for Computational Material Response (CMR) of reactive porous materials submitted to high-temperature environments. The objective of this work is to highlight current efforts to add to and improve upon the modeling capabilities of PATO. These include efforts to loosely couple PATO with other discipline specialized codes including hypersonic Computational Fluid Dynamics (CFD), to assess the interaction effects between pyrolysis gas blowing and the boundary layer, and Computational Solid Mechanics (CSM), to address modeling of mechanical erosion. Other refinements include surface phenomena modeling capabilities to address the effects of silicone-based coatings applied to the TPS during flight preparation, and a unified multiphase solver for a mixed porous-material and plain-fluid domain. Coupling CMR with CFD (CMR/CFD): A loose coupling between PATO and the Data Parallel Line Relaxation (DPLR) CFD code has been achieved by making use of a blowing boundary condition at the heatshield surface available in DPLR. Starting with heat flux estimates with no pyrolysis gas blowing at the surface, blowing gases are computed by the CMR and passed to the CFD such that aerothermal properties of the environment can be recomputed for a new CMR computation. This leads to an iterative process which is supplemented with an estimate of the radiative heat flux using the Nonequilibrium air radiation (NEQAIR) program. The entire iterative process is illustrated in Figure 1. This coupling strategy has been utilized in computing the MSL material response. The goal is to compare the coupled CMR/CFD results with material response results obtained using traditional blowing corrections. Coupling CMS with CMR: A mechanical erosion model is currently being implemented in PATO to account for the additional mass removal induced by high shear conditions. The modeling process at each timestep consists of updating the mechanical properties as a function of temperature and computing the stress tensor and displacement fields of the material. Then, a failure criteria model determines the regions in which the stress exceeds the ultimate strength values resulting in mesh movement to account for mass removal. This model allows the material response simulation to compute the recession due to both oxidation and shear-induced erosion. The model is demonstrated by computing material response of sphere-cone arc jet samples. Surface Modeling Capabilities: NuSil, a silicone-based coating, was sprayed onto the MSL and Mars 2020 heatshields to mitigate shedding of phenolic dust. To better understand the effects of the NuSil coating on the material response, a novel model has been implemented in PATO. In this model, the equilibrium of the charred NuSil surface is modeled as pure silica, and a constant offset, inspired by the classical spallation model, is added to the the char blowing rate and wall enthalpy to reproduce HyMETS experimental results. The model has also been used to estimate the 3D material response of the MSL heatshield. Unified Solver: In addition to the iterative loose coupling approach mentioned above, a multiphase unified solver is being developed to couple the environment (plain-fluid phase) and the porous-material phase. The solver is based on the volume averaged conservation of mass, momentum, and energy for the macroscale with closure models which include microscale effects through effective physicochemical properties. The unified solver has been used to compute flow through a porous plug and solve the Beavers and Joseph problem. Since the strong coupling between phases is inherent to this solver, modeling assumptions present in other coupling methods of material response are mitigated. This strategy also makes it feasible to capture the competition between surface and volume ablation in the same computational domain, which is usually not possible with other coupling approaches.

Material Response↗

DOE OSTI2024

TEAMER Technical Support for Aquantis (Materials) (Final Report)

The Aquantis Tidal Power Tug is a unique synthesis of best-available technologies and materials configured as a novel spar vessel to create an optimal platform for tidal stream energy conversion. The Power Tug utilizes an upstream-facing horizontal, 2-bladed rotor. To drive down capital costs and extend life, Aquantis proposes to employ new materials for the blades that are both less expensive than current state-of-the-art materials and are potentially better suited for survival in a submerged, seawater environment. Coupons from a novel geopolymer material will be tested in a load frame to characterize material properties. The Requestor is requesting technical assistance for evaluating mechanical properties of a novel geopolymer material for application in tidal stream energy conversion systems. This work will establish characteristic properties of a geopolymer material under dry and saturated conditions through material coupon testing. Material coupons will be tested to characterize properties including: a) Tensile strength, b) Compression strength, c) Flexural strength, d) Modulus of elasticity, e) Fatigue strength at varying load levels. The types of material tests performed will be guided by characteristics required to validate material properties for use in full-scale structures. Characterization of material properties that consider the demands of a full-scale structure is a necessary step in research and development that can enable the use of geopolymer materials in tidal stream energy conversion systems.

16 TIDAL AND WAVE POWER↗

NASA NTRS1991

Mechanical property characterization and impact resistance of selected graphite/PEEK composite materials

To use graphite/PEEK material on highly curved surfaces requires that the material be drapable and easily conformable to the surface. The mechanical property characterization and impact resistance results are presented for laminates made from two types of graphite/PEEK materials that will conform to a curved surface. These laminates were made from two different material forms. These forms are: (1) a fabric where each yarn is a co-mingled Celion G30-500 3K graphite fiber and PEEK fiber; and (2) an interleaved material of Celion G30-500 3K graphite fiber interleaved with PEEK film. The experimental results from the fabric laminates are compared with results for laminates made from AS4/PEEK unidirectional tape. The results indicate that the tension and compression moduli for quasi-isotropic and orthotropic laminates made from fabric materials are at least 98 pct. of the modulus of equivalent laminates made from tape materials. The strength of fabric material laminates is at least 80 pct. of laminates made from tape material. The evaluation of the fabric material for shear stiffness indicates that a tape material laminate could be replaced by a fabric material laminate and still maintain 89 pct. of the shear stiffness of the tape material laminate.

Baker, Donald J.↗

NASA NTRS1992

Composite materials for the extravehicular mobility unit

The extravehicular mobility unit (EMU), commonly known as the astronaut space suit assembly (SSA) and primary life support system (PLSS), has evolved through the years to incorporate new and innovative materials in order to meet the demands of the space environment. The space shuttle program which is seeing an increasing level of extravehicular activity (EVA), also called space walks, along with interest in an EMU for Lunar-Mars missions means even more demanding conditions are being placed on the suit and PLSS. The project for this NASA-ASEE Summer Program was to investigate new materials for these applications. The focus was to emphasize the use of composite materials for every component of the EMU to enhance the properties while reducing the total weight of the EMU. To accomplish this, development of new materials called fullerene reinforced materials (FRM's) was initiated. Fullerenes are carbon molecules which when added to a material significantly reduce the weight of that material. The Faculty Fellow worked directly on the development of the fullerene reinforced materials. A chamber for fullerene production was designed and assembled and first generation samples were processed. He also supervised with the JSC Colleague, a study of composite materials for the EMU conducted by the student participant in the NASA-ASEE Program, Hector Tello a Rice University graduate student, and by a NASA Aerospace Technologist (Materials Engineer) Evelyne Orndoff, in the Systems Engineering Analysis Office (EC7), also a Rice University graduate student. Hector Tello conducted a study on beryllium and Be alloys and initiated a study of carbon and glass reinforced composites for space applications. Evelyne Orndoff compiled an inventory of the materials on the SSA. Ms. Orndoff also reviewed SSA material requirements and cited aspects of the SSA design where composite materials might be further considered. Hector Tello spent part of his time investigating the solar radiation sensitivity of anodic coatings. This project was directed toward the effects of ultra-violet radiation on high emissivity anodic coatings. The work of both Evelyne Orndoff and Hector Tello is of interest to the Engineering Directorate at NASA/JSC and is also directed toward their research as Rice University graduate students.

Barrera, Enrique V.↗

NASA NTRS1986

Materials Research Capabilities

Lewis Research Center, in partnership with U.S. industry and academia, has long been a major force in developing advanced aerospace propulsion and power systems. One key aspect that made many of these systems possible has been the availability of high-performance, reliable, and long-life materials. To assure a continuing flow of new materials and processing concepts, basic understanding to guide such innovation, and technological support for development of major NASA systems, Lewis has supported a strong in-house materials research activity. Our researchers have discovered new alloys, polymers, metallic composites, ceramics, coatings, processing techniques, etc., which are now also in use by U.S. industry. This brochure highlights selected past accomplishments of our materials research and technology staff. It also provides many examples of the facilities available with which we can conduct materials research. The nation is now beginning to consider integrating technology for high-performance supersonic/hypersonic aircraft, nuclear space power systems, a space station, and new research areas such as materials processing in space. As we proceed, I am confident that our materials research staff will continue to provide important contributions which will help our nation maintain a strong technology position in these areas of growing world competition. Lewis Research Center, in partnership with U.S. industry and academia, has long been a major force in developing advanced aerospace propulsion and power systems. One key aspect that made many of these systems possible has been the availability of high-performance, reliable, and long-life materials. To assure a continuing flow of new materials and processing concepts, basic understanding to guide such innovation, and technological support for development of major NASA systems, Lewis has supported a strong in-house materials research activity. Our researchers have discovered new alloys, polymers, metallic composites, ceramics, coatings, processing techniques, etc., which are now also in use by U.S. industry. This brochure highlights selected past accomplishments of our materials research and technology staff. It also provides many examples of the facilities available with which we can conduct materials research. The nation is now beginning to consider integrating technology for high-performance supersonic/hypersonic aircraft, nuclear space power systems, a space station, and new research areas such as materials processing in space.

Stofan, Andrew J.↗

NASA NTRS1998

An Integrated Tool for the Coupled Thermal and Mechanical Analysis of Pyrolyzing Heatshield Materials

Materials that pyrolyze at elevated temperature have been commonly used as thermal protection materials in hypersonic flight, and advanced pyrolyzing materials for this purpose continue to be developed. Because of the large temperature gradients that can arise in thermal protection materials, significant thermal stresses can develop. Advanced applications of pyrolytic materials are calling for more complex heatshield configurations, making accurate thermal stress analysis more important, and more challenging. For non-pyrolyzing materials, many finite element codes are available and capable of performing coupled thermal-mechanical analyses. These codes do not, however, have a built-in capability to perform analyses that include pyrolysis effects. When a pyrolyzing material is heated, one or more components of the original virgin material pyrolyze and create a gas. This gas flows away from the pyrolysis zone to the surface, resulting in a reduction in surface heating. A porous residue, referred to as char, remains in place of the virgin material. While the processes involved can be complex, it has been found that a simple physical model in which virgin material reacts to form char and pyrolysis gas, will yield satisfactory analytical results. Specifically, the effects that must be modeled include: (1) Variation of thermal properties (density, specific heat, thermal conductivity) as the material composition changes; (2) Energy released or absorbed by the pyrolysis reactions; (3) Energy convected by the flow of pyrolysis gas from the interior to the surface; (4) The reduction in surface heating due to surface blowing; and (5) Chemical and mass diffusion effects at the surface between the pyrolysis gas and edge gas Computational tools for the one-dimensional thermal analysis these materials exist and have proven to be reliable design tools. The objective of the present work is to extend the analysis capabilities of pyrolyzing materials to axisymmetric configurations, and to couple thermal and mechanical analyses so that thermal stresses may be efficiently and accurately calculated.

Pronchick, Stephen W.↗

NASA NTRS2010

Corrosion-Resistant Container for Molten-Material Processing

In a carbothermal process, gaseous methane is passed over molten regolith, which is heated past its melting point to a temperature in excess of 1,625 C. At this temperature, materials in contact with the molten regolith (or regolith simulant) corrode and lose their structural properties. As a result, fabricating a crucible to hold the molten material and providing a method of contact heating have been problematic. Alternative containment approaches use a large crucible and limit the heat zone of the material being processed, which is inefficient because of volume and mass constraints. Alternative heating approaches use non-contact heating, such as by laser or concentrated solar energy, which can be inefficient in transferring heat and thus require higher power heat sources to accomplish processing. The innovation is a combination of materials, with a substrate material having high structural strength and stiffness and high-temperature capability, and a coating material with a high corrosion resistance and high-temperature capability. The material developed is a molybdenum substrate with an iridium coating. Creating the containment crucible or heater jacket using this material combination requires only that the molybdenum, which is easily processed by conventional methods such as milling, electric discharge machining, or forming and brazing, be fabricated into an appropriate shape, and that the iridium coating be applied to any surfaces that may come in contact with the corrosive molten material. In one engineering application, the molybdenum was fashioned into a container for a heat pipe. Since only the end of the heat pipe is used to heat the regolith, the container has a narrowing end with a nipple in which the heat pipe is snugly fit, and the external area of this nipple, which contacts the regolith to transfer heat into it, is coated with iridium. At the time of this reporting, no single material has been found that can perform the functions of this combination of materials, and other combinations of materials have not proven to be survivable to the corrosiveness of this environment. High-temperature processing of materials with similar constituencies as lunar regolith is fairly common. The carbo-thermal process is commonly used to make metallurgical-grade silicon for the semiconductor and solar-cell industries.

Stern, Theodore G.↗

NASA NTRS2014

Electrostatic Levitation for Studies of Additive Manufactured Materials

The electrostatic levitation (ESL) laboratory at NASA's Marshall Space Flight Center is a unique facility for investigators studying high temperature materials. The laboratory boasts two levitators in which samples can be levitated, heated, melted, undercooled, and resolidified. Electrostatic levitation minimizes gravitational effects and allows materials to be studied without contact with a container or instrumentation. The lab also has a high temperature emissivity measurement system, which provides normal spectral and normal total emissivity measurements at use temperature. The ESL lab has been instrumental in many pioneering materials investigations of thermophysical properties, e.g., creep measurements, solidification, triggered nucleation, and emissivity at high temperatures. Research in the ESL lab has already led to the development of advanced high temperature materials for aerospace applications, coatings for rocket nozzles, improved medical and industrial optics, metallic glasses, ablatives for reentry vehicles, and materials with memory. Modeling of additive manufacturing materials processing is necessary for the study of their resulting materials properties. In addition, the modeling of the selective laser melting processes and its materials property predictions are also underway. Unfortunately, there is very little data for the properties of these materials, especially of the materials in the liquid state. Some method to measure thermophysical properties of additive manufacturing materials is necessary. The ESL lab is ideal for these studies. The lab can provide surface tension and viscosity of molten materials, density measurements, emissivity measurements, and even creep strength measurements. The ESL lab can also determine melting temperature, surface temperatures, and phase transition temperatures of additive manufactured materials. This presentation will provide background on the ESL lab and its capabilities, provide an approach to using the ESL in supporting the development and modeling of the selective laser melting process for metals, and provide an overview of the results to date.

SanSoucie, Michael P.↗

NASA NTRSDate not supplied

Boundary-Layer Flow Simulations Over Ablating Woven Thermal Protection System Material

Spallation is the mechanical removal of small chunks of material gets removed typically due to high shear conditions of the flow field. This reduces the ability of the thermal protection system (TPS) material to protect the spacecraft as well as cause turbulence in the flow causing higher heating rates. In this work, we focus on the material removal through ablation and high shear flow within the boundary layer region of woven TPS material. Woven TPS (WTPS) material is the latest class of material developed by NASA, to be used within the next generation of space flights. They are complex interlocked weaves designed to create a rigid structure that is highly resistant to heat and can be easily designed and tailored for a wide variety of entry environments. Due to material removal resulting from chemical degradation, the structural integrity of TPS material is affected. Spallation occurs when this structurally compromised material is exposed to the high shear flow conditions within the boundary layer. In order to understand the spallation mechanism within WTPS material, we first perform the material removal simulations which occur primarily through oxidation to obtain the microstructure at various stages of degradation. These simulations are performed using the Porous Microstructure Analysis (PuMA) software developed at NASA Ames. The micro-structure geometry used within these simulations were generated artificially to be similar to the 3D weave architecture of MSR-EEV (Mars Sample Return - Earth Entry Vehicle). The various eroded TPS micro-structures are then subjected to the boundary layer flow conditions to obtain critical surface quantities which contribute to the structural failure mechanism such as heat flux, pressure, and shear stress. The direct simulation Monte Carlo (DSMC) methodology is used to perform these simulations in order to accurately capture the strong gradients within the high-temperature boundary layer flow over the intricate geometry of WTPS material. The boundary layer profile is directly taken from the Computational Fluid Dynamics (CFD) simulation and provided as boundary conditions to the DSMC inlet and outlet. Further, the variation of these properties as the microstructure undergoes changes due to oxidation is also investigated. Finally, these quantities are used as input in PuMA to understand the material expansion/compression and strain within the woven TPS geometry and help in developing a comprehensive spallation and structure failure model.

microstructure↗

NASA NTRSDate not supplied

Boundary-Layer Flow Simulations Over Ablating Woven Thermal Protection System Material

microstructure↗

NASA NTRSDate not supplied

Fabrication and Characterization of A Lunar Simulant-Based Sintered Construction Material

In-situ resource utilization (ISRU) is critical to enable future efforts to have a long-term human presence on the Moon as well as Mars. ISRU technologies are being developed for radiation protection, dust mitigation, thermal insulation, and other applications. One such ISRU technology for creating construction materials out of lunar and Martian regolith is sintering, which is a thermal-based construction process that bonds finely grained material together at temperatures below the melting point. However, the conditions employed during the sintering, such as temperature, atmospheric composition, duration of the process, and pressure, can have a significant impact on the quality and strength of the resulting materials. In parallel, the development of methods for characterizing the quality, porosity, density, and other properties of these materials is critical. X-ray computed tomography (X-ray CT) can image large changes in density within a material, such as the presence of pores throughout an otherwise uniform medium, with relatively high spatial resolution. Similarly, Terahertz time-domain spectroscopic (THz-TDS) imaging is sensitive to density variations within samples, but is restricted to non-conducting materials. Specifically, previous work has shown that the refractive index (n eff ) values obtained through the analysis of THz-TDS images increases with increasing density within plastic samples. Even further, this work showed that it is possible to create a calibration curve for a given material from samples of different, but known density, which can enable one to directly convert n eff to density for samples having the same composition, but unknown density. Here, we report on the fabrication of a lunar simulant-based sintered construction material using vacuum hot pressed (VHP) sintering, then show X-ray CT and THz-TDS imaging results of the sample, which show spatial variations in the material. This has important implications for efforts to improve these types of lunar construction material processes and verify the quality of these materials in terms of consolidation. To the best of our knowledge, there is no previous work utilizing VHP sintering to make lunar simulant-based construction materials or exploring the feasibility of THz imaging to spatially map the density variation through a lunar simulant-based construction material.

Terahertz time-domain spectroscopic imaging↗

DOE OSTI2025

Epitaxy of Emerging Materials and Advanced Heterostructures for Microelectronics and Quantum Sciences

Abstract Epitaxy, a process to prepare crystalline materials in nanostructures and thin films, is the core technology for preparing high‐quality materials as a key enabler of next‐generation microelectronics and quantum information system. Progress in epitaxy has been expanding the choice of materials and their heterostructures beyond the combinations limited by materials compatibility. However, the improvement of material quality, physical implementation of materials with unique properties, and integration of incommensurate materials in an architecture have been the challenging issues. Emerging materials, including 2D materials and quantum materials, have opened opportunities to study epitaxy mechanisms and realize various functional devices. Acceleration of discovery and progress in epitaxy research should be accomplished by “understanding of epitaxy under various circumstances at multiple length scales” and “integration of experiments and models.” In the perspective, a basic summary of the status of epitaxially grown materials, the challenges in epitaxy research, and integration of modeling epitaxy and ultimate control of the epitaxy process with advanced characterization techniques are discussed.

Materials Science↗

DOE OSTI2024

A Case Study of Multimodal, Multi-institutional Data Management for the Combinatorial Materials Science Community

Although the convergence of high-performance computing, automation, and machine learning has significantly altered the materials design timeline, transformative advances in functional materials and acceleration of their design will require addressing the deficiencies that currently exist in materials informatics, particularly a lack of standardized experimental data management. The challenges associated with experimental data management are especially true for combinatorial materials science, where advancements in automation of experimental workflows have produced datasets that are often too large and too complex for human reasoning. The data management challenge is further compounded by the multimodal and multi-institutional nature of these datasets, as they tend to be distributed across multiple institutions and can vary substantially in format, size, and content. Furthermore, modern materials engineering requires the tuning of not only composition but also of phase and microstructure to elucidate processing–structure–property–performance relationships. To adequately map a materials design space from such datasets, an ideal materials data infrastructure would contain data and metadata describing (i) synthesis and processing conditions, (ii) characterization results, and (iii) property and performance measurements. In this work, we present a case study for the low-barrier development of such a dashboard that enables standardized organization, analysis, and visualization of a large data lake consisting of combinatorial datasets of synthesis and processing conditions, X-ray diffraction patterns, and materials property measurements generated at several different institutions. While this dashboard was developed specifically for data-driven thermoelectric materials discovery, we envision the adaptation of this prototype to other materials applications, and, more ambitiously, future integration into an all-encompassing materials data management infrastructure.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

3D Construction of Biologically Derived Materials

System for the 3D Construction of Biologically Derived Materials, Structures, and Parts NASA has developed a novel approach for macroscale biomaterial production by combining synthetic biology with 3D printing. Cells are biologically engineered to deposit desired materials, such as proteins or metals, derived from locally available resources. The bioengineered cells build different materials in a specified 3D pattern to produce novel microstructures with precise molecular composition, thickness, print pattern, and shape. Scaffolds and reagents can be used for further control over material product. This innovation provides modern design and fabrication techniques for custom-designed organic or organic-inorganic composite biomaterials produced from limited resources. Benefits Conserves resources. Few raw or bulk starting materials needed Enables custom design of diverse materials Fast, portable, macroscale, on-demand manufacturing High-fidelity microstructures Uses commercially available parts Applications Biomaterials, biotechnology Organic-inorganic composite materials On-demand manufacturing In situ resource utilization Space stations Military Infrastructure materials The Technology Once genes for a desired material type, delivery mode, control method and affinity have been chosen, assembling the genetic components and creating the cell lines can be done with well-established synthetic biology techniques. A 3D microdeposition system is used to make a 3D array of these cells in a precise, microstructure pattern and shape. The engineered cells are suspended in a printable 'ink'. The 3D microdeposition system deposits minute droplets of the cells onto a substrates surface in a designed print pattern. Additional printer passes thicken the material. The cell array is fed nutrients and reagents to activate the engineered genes within the cells to create and deposit the desired molecules. These molecules form the designed new material. If desired, the cells may be removed by flushing. The end product is thus a 3D composite microstructure comprising the novel material. This innovation provides a fast, controlled production of natural, synthetic, and novel biomaterials with minimum resource overhead and reduced pre- and post-processing requirements.

3D↗

DOE OSTI2025

Targeted Chemical Looping Materials Discovery by an Inverse Design

Chemical looping with oxygen uncoupling (CLOU) materials is actively sought for combustion of carbonaceous materials to achieve complete conversion and capture of carbon dioxide. These materials may play a vital role in reducing atmospheric carbon via negative carbon output. However, there is no one‐size‐fits‐all approach as different operating conditions and feedstocks may require different CLOU materials. As a result, the exploration and discovery of high‐performance CLOU materials can be a slow process. To address this challenge, a high‐throughput inverse machine learning workflow that identifies optimum materials from perovskite oxides for a given set of targets is developed—temperature and Gibbs free energy of oxygen formation. The model is trained on high‐throughput density functional theory calculations of CLOU materials and inverts the materials design process using a genetic algorithm to produce realistic substituted SrFeO 3‐δ compositions as output. Using the inverse model, it is able to identify several interesting new families of CLOU materials: Sr 1‐ x A x Fe 1‐ y B y O 3‐δ (e.g., A = Ca or K; B = Mg, Bi, Mn, Ni, Co, Cu, or Zn). These materials have shown promising properties, and some of them even outperform the benchmark material in terms of oxygen release kinetics under relevant CLOU operating conditions.

36 MATERIALS SCIENCE↗