Combinatorial screening for new materials in unconstrained composition space with machine learning
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charge transport↗
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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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The Energy Frontier Research Center for Solid-State Lighting Sci-ence: Exploring New Materials Architectures and Light Emission Phenomena
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solar (photovoltaic), solid state lighting, phonon↗
Thermoelectric power generation: from new materials to devices
Thermoelectric technology offers the opportunity of direct conversion between heat and electricity, and new and exciting materials that can enable this technology to deliver higher efficiencies have been developed in recent years. This mini-review covers the most promising advances in thermoelectric materials as they pertain to their potential in being implemented in devices and modules with an emphasis on thermoelectric power generation. Classified into three groups in terms of their operating temperature, the thermoelectric materials that are most likely to be used in future devices are briefly discussed. Here, we summarize the state-of-the-art thermoelectric modules/devices, among which nanostructured PbTe modules are particularly highlighted. At the end, key issues and the possible strategies that can help thermoelectric power generation technology move forward are considered.
30 DIRECT ENERGY CONVERSION↗
Self-assembly of designed precursors: A route to crystallographically aligned new materials with controlled nanoarchitecture
Modulated elemental reactants is a method by which new and complex intergrowth compounds can be synthesized by the self-assembly of designed precursors prepared by physical vapor deposition. Careful calibration of the composition and thickness of the precursors ensures the formation of the desired product by precise control of local composition and diffusion lengths. Superstructures of increasing complexity can be realized using binary and ternary systems as starting points. The synthesis of systems based on three different binary compounds, either alloyed together or separated into distinct layers, expands the number of possible superstructures that can be formed using this technique, but provides analytical challenges. The synthesis of [(SnSe){sub 1.15}]{sub 1}([Ta{sub x}V{sub 1−x}]Se{sub 2}){sub 1}[(SnSe){sub 1.15}]{sub 1}([V{sub y}Ta{sub 1−y}]Se{sub 2}){sub 1} compound is used to illustrate the preparation of precursors and the challenges in both measuring and limiting the interdiffusion of layers during self-assembly. Systematic changes in the electrical properties of (SnSe){sub 1+δ}(Ta{sub x}V{sub 1−x})Se{sub 2} alloys are observed as x is varied. The electrical resistivity of [(SnSe){sub 1.15}]{sub 1}([Ta{sub x}V{sub 1−x}]Se{sub 2}){sub 1}[(SnSe){sub 1.15}]{sub 1}([V{sub y}Ta{sub 1−y}]Se{sub 2}){sub 1} can be modeled as the two constituent layers in parallel.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
New materials physics
This review presents a survey of, and guide to, new materials physics (NMP) research. It begins with an overview of the goals of NMP and then presents important ideas and techniques for the design and growth of new materials. An emphasis is placed on the use of compositional phase diagrams to inform and motivate solution growth of single crystals. The second half of this review focuses on the vital process of generating actionable ideas for the growth and discovery of new materials and ground states. Motivations ranging from (1) wanting a specific compound, to (2) wanting a specific ground state to (3) wanting to explore for known and unknown unknowns, will be discussed and illustrated with abundant examples. The goal of this review is to inform, inspire, an even entertain, as many practitioners of this field as possible.
36 MATERIALS SCIENCE↗
Feasibility Studies and Downselection of New Materials and Manufacturing Technologies for Nuclear Applications
This report is intended to present the results of multi-laboratory collaborative studies on the feasibility and downselection of the structural materials that are newly considered for application to future nuclear energy technologies. The Advanced Materials and Manufacturing Techniques (AMMT) program has been implemented to develop cross-cutting technologies in support of a broad range of nuclear reactor technologies and to maintain U.S. leadership in materials and manufacturing technologies for nuclear energy applications. In line with these program objectives, this collaborative studies aim to explore new materials utilizing advanced manufacturing technologies. The FY23 research scope consists of the feasibility studies on new materials and relevant advanced manufacturing technologies, collection of materials properties data and knowledge through experiments and literature survey, and development and application of decision criteria matrix for downselecting candidate materials and manufacturing technologies. The three-laboratory efforts for FY23 have focused on the three new material groups including oxide dispersion strengthened (ODS) materials, refractory composites and alloys, and high entropy alloys (HEAs) investigated, respectively, by Oak Ridge National Laboratory (ORNL) (work package: CT-23OR130406), Los Alamos National Laboratory (LANL) (CT-23LA130403) and Pacific Northwest National Laboratory (PNNL) (CT-23PN130408). The execution of this multi-lab research aimed to provide the AMMT program a merit-based feasibility study identifying an accelerated development path for these materials. A collaborative approach for achieving this goal was to develop a common materials evaluation criteria matrix and apply to all new candidate materials for the evaluation and prioritization of new materials using advanced manufacturing processes. The decision criteria matrix created is a matrix of criteria which a prospective material is scored against. The evaluation criteria are divided into four categories: Application Space, Environmental Compatibility, Physical & Mechanical Properties, and Manufacturability. Materials are given a score from 1−5 for each criterion, with the highest score (5) essentially mean that a material has the most near-term potential for application. Application of the decision criteria matrix will provide guidance to the future research on new materials.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Systems and methods for designing new materials for superlubricity
A method for designing new materials for superlubricity comprises developing, on a computational system, a computational supercell comprising x unit cells of a base material, each unit cell comprising y atoms of the base material. The computational system replaces randomly chosen z atoms of the base material with an impurity atom of an impurity material to form a candidate material. The computational system determines volumetric strain of the candidate material. In response to the volumetric strain exceeding a predetermined threshold, the computational system determines that the candidate material has superlubricity. The computational system displays the candidate material to a user if the candidate material has superlubricity.
Narayanan, Badri↗
Superhard Materials: Advances in the Search and Synthesis of New Materials
Materials with superior hardness can be categorized as ultrahard (Vickers hardness, H v ≥ 80 GPa) and superhard (H v ≥ 40 GPa). These materials are commonly used as cutting tools and abrasives in the machining and manufacturing industries. With its extreme hardness, diamond is the best known and most used ultrahard material for industrial applications. However, it is ineffective at cutting and drilling ferrous alloys due to diamond's high reactivity with iron and poor thermal stability in air. Additionally, the synthesis of diamond requires both high pressure (HP) and high temperature, making it an expensive process. These limitations have driven the search for alternative superhard materials that are capable of cutting steels and other materials at lower costs. This article reviews the concept of hardness and summarizes advancements in the synthesis and mechanical properties of hard materials. It begins with a review of methods to measure hardness, adding HP diffraction methods to more conventional hardness measurements. It then considers new ultrahard materials that exist within the B–C–N ternary system, with hardness approaching diamond but improved chemical stability. Finally, it surveys superhard nitrides, oxides, and borides as potential alternative materials, focusing on transition metal boride systems where the synthesis can be readily achieved at ambient pressure and scaled for industrial applications. We hope that this article serves as an overview of hard materials and guide for the comparison of data reported in the literature.
36 MATERIALS SCIENCE↗
New Materials for High Temperature Thermoelectric Power Generation
The scope of this proposal was to develop two new high ZT materials with enhanced properties for the n- and p-leg of a thermoelectric device capable of operating at a maximum temperature of 1275 K and to demonstrate the efficiency in a working device. Nanostructured composites and new materials based on n– and p–type nanostructured Si 1-x Ge x (ZT1273K ~ 1) and the recently discovered p–type high temperature Zintl phase material, Yb 14 MnSb 11 (ZT 1273K ~1) were developed and tested in a working device.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Tantalum pentoxide: a new material platform for high-performance dielectric metasurface optics in the ultraviolet and visible region
Dielectric metasurfaces, composed of planar arrays of subwavelength dielectric structures that collectively mimic the operation of conventional bulk optical elements, have revolutionized the field of optics by their potential in constructing high-efficiency and multi-functional optoelectronic systems on chip. The performance of a dielectric metasurface is largely determined by its constituent material, which is highly desired to have a high refractive index, low optical loss and wide bandgap, and at the same time, be fabrication friendly. Here, we present a new material platform based on tantalum pentoxide (Ta 2 O 5 ) for implementing high-performance dielectric metasurface optics over the ultraviolet and visible spectral region. This wide-bandgap dielectric, exhibiting a high refractive index exceeding 2.1 and negligible extinction coefficient across a broad spectrum, can be easily deposited over large areas with good quality using straightforward physical vapor deposition, and patterned into high-aspect-ratio subwavelength nanostructures through commonly-available fluorine-gas-based reactive ion etching. We implement a series of high-efficiency ultraviolet and visible metasurfaces with representative light-field modulation functionalities including polarization-independent high-numerical-aperture lensing, spin-selective hologram projection, and vivid structural color generation, and the devices exhibit operational efficiencies up to 80%. Our work overcomes limitations faced by scalability of commonly-employed metasurface dielectrics and their operation into the visible and ultraviolet spectral range, and provides a novel route towards realization of high-performance, robust and foundry-manufacturable metasurface optics.
36 MATERIALS SCIENCE↗
Fundamentals of Polymer Crystallization in Laser Powder Bed Fusion for New Material Screening
Although laser powder bed fusion (PBF/LB) was one of the first industrially viable additive manufacturing (AM) methods for end-use part production, polyamides remain grossly dominant at both the commercial- and researchscale. The research community continues to develop and refine “rapid screening” methods for evaluating the suitability of a new polymer for PBF/LB. The so-called “SLS Process Window,” which is the difference between melting and crystallization temperature measured at 10 K min-1 as originally outlined in the patent literature, is perhaps the most often reported screening method. Although perhaps appropriate as part of a larger study, the simplistic guidelines put forth by the “SLS Process Window” are not sufficiently scientifically rigorous to understand how crystallization kinetics affects successful 3D printing. The common understanding of the SLS Process Window omits details from published theories of polymer crystallization. as evidenced by published assumptions and methods in PBF/LB process modeling papers. The authors explain polymer crystallization in the PBF/LB process context and propose replacing the “process window” with crystallization halftime and physical gelation for new material screening. These measurements better represent behavior critical for ensuring a lengthy coexistence of solid powder and molten polymer affecting warp-free parts.
CHATHAM, CAMDEN A.↗
A Regulatory Approach to Accelerated Deployment for New Material or Applications in Advanced Reactors
New advanced reactor developers may embark on deploying materials in novel and unique environments where a material’s long-term performance may be in question or unknown. In many cases, sufficient test data may not exist for the material in the desired application, or that no prescript or applicable regulatory testing requirements are available to demonstrate the safety of the application explicitly. This study endeavors to develop the framework for a regulatory and technical approach for safe and predictable accelerated materials use in advanced reactors guided by 10 CFR Part 50.43(e)(1), Advanced Reactor Design Criteria contained in Regulatory Guide 1.232, and Reliability Integrity Management Program (RIM) principles.
99 GENERAL AND MISCELLANEOUS↗
Investigation of the Solution Chemistry of Hybrid Organic–Inorganic Indium Halides for New Material Discovery
Recently, metal halide perovskites (MHPs) have emerged as a new class of materials for optical and electronic applications such as solar cells and ionizing radiation detectors. Although the solution-processability of MHPs is among their greatest advantages, the solution chemistries of most metal halide systems and their relationship with the observed structural and chemical diversity are poorly understood. In this work, we study the solution chemistry of a model indium halide system, methylammonium (MA)–In–Br, using a combination of the UV–vis spectroscopy, electrospray ionization mass spectrometry (ESI-MS) measurements, small-angle X-ray scattering (SAXS), and density functional theory (DFT) calculations. Our results show that indium could form either octahedral [InBr 6 3– ] or tetrahedral [InBr 4 – ] anions in solution or a combination of both, depending on the loading ratios of MABr and InBr 3 reactants. Understanding the solution chemistry of this system and recognizing the optical fingerprints of these polyanions allow for targeted crystallization of two novel compounds: MAInBr 4 featuring tetrahedral [InBr 4 – ] anions and MA 2 InBr 5 containing both octahedral [InBr 6 3– ] and tetrahedral [InBr 4 – ] anions. Further increase of the MABr content leads to the formation of previously reported MA 4 InBr 7 , containing only octahedral [InBr 6 3– ] anions separated by Br – anions. Furthermore, our results suggest that understanding the solution chemistry of multinary metal halide systems could be a valuable tool for discovering functional materials for practical applications.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Opsin vs opsin: New materials for biotechnological applications
The need of new diagnostic methods satisfying, as an early detection, a low invasive procedure and a cost-efficient value, is orienting the technological research toward the use of bio-integrated devices, in particular, bio-sensors. The set of know-why necessary to achieve this goal is wide, from biochemistry to electronics and is summarized in an emerging branch of electronics, called proteotronics. Proteotronics is here applied to state a comparative analysis of the electrical responses coming from type-1 and type-2 opsins. In particular, the procedure is used as an early investigation of a recently discovered family of opsins, the proteorhodopsins activated by blue light, BPRs. The results reveal some interesting and unexpected similarities between proteins of the two families, suggesting the global electrical response are not strictly linked to the class identity.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
High-Entropy Ceramic Coatings: Transformative New Materials for Environmentally-Compatible Thin-Film Insulators against High-T Molten Salts
An emerging new class of promising materials, High-Entropy Ceramics (HECs) or Compositionally-Complex Ceramics (CCCs), have been successfully fabricated in the last three years. This project evaluates HECs/CCCs in the concentrated solar power (CSP) context. In this project, we have identified a couple of simple, and key descriptors governing thermal conductivity in HECs. Size disorder among the cations was found to have a strong influence on the thermal conductivity across multiple systems and throughout a vast compositional space. Since identifying this, we have optimized previous compositions to achieve low thermal conductivities of $k$~$1-1.4Wm{-1}K{-1}$. We have further reduced our selection of promising compositions based on project guidelines and applied a theory that can potentially predict reactivity with molten salts to identify a small set of HECs that are suitable for further molten salt heat transfer media (HTM) stability testing. Many compositions reveal poor resistance to molten chloride salt after being exposed for 24 h compared to the reference structural alloy, Haynes 230. However, after 100 h, a few HECs/CCCs show strong parabolic rate constant effects and provide greater resistance to chloride salt compared to Haynes 230 alloy, which shows more linear kinetics. Postmortem characterization of the microstructure reveals the parabolic rate constant originates from a dense reaction layer form at the interface. This feature is absent in Haynes 230, which only shows grain boundary infiltration. The HECs/CCCs were also put in contact with the metal alloy under Ar for 800 h at 800°C and show negligible interaction. Lastly, parabolic rate constant HECs/CCCs also have low thermal conductivity $(<2 Wm^{-1} K^{-1})$ at 800°C. These specimens satisfy all project requirements and demonstrate their promising application in next-generation CSP.
14 SOLAR ENERGY↗
Technical Qualification of New Materials for High Efficiency Coal-Fired Boilers and Other Advanced FE Concepts: Haynes® 282® ASME Boiler and Pressure Vessel Code Case
This DOE Fossil Energy project, FEAA117, addressed materials issues relevant to qualifying and deploying a Ni-base alloy for a new application in an advanced ultra-supercritical coal-fired boiler. The goal was the deployment of Haynes International alloy Haynes® 282® for applications in superheaters, reheaters, and steam delivery pipes, by completing base metal, cross-weld and all-weld metal mechanical testing needed for an ASME Boiler and Pressure Vessel Code Case and the associated microstructural analyses needed for assurance of boiler-relevant lifetimes. The alloy also is of interest for other applications including supercritical CO₂ power generation cycles. Tensile testing was completed from 20°-927°C on the three base metal alloy 282 heats, two sets of cross-weld specimens and all weld metal specimens. A total of 148 creep tests with over 565,000 h of cumulative testing was completed on base metal, cross-weld and all weld metal specimens. This project was performed with cost share from Haynes International.
01 COAL, LIGNITE, AND PEAT↗
Photoluminescence properties of NaPbB{sub 5}O{sub 9}:Dy{sup 3+} new material for white light applications
Keeping in view of the recent increased interest towards phosphor materials and its applications, an attempt has been made in the present paper to analyze the new NaPbB{sub 5}O{sub 9}:Dy{sub 3+} phosphor with different Dy{sub 3+} concentrations. Special attention is paid to investigate their crystal structure, morphology and luminescence properties. X-ray diffraction (XRD) results confirm the formation of NaPbB{sub 5}O{sub 9}:Dy{sub 3+} phosphor powder. The scanning electron microscope (SEM) images show that the grains are in micrometer range. Photoluminescence spectra are recorded with different excitation wavelengths for the investigated phosphor and analyzed the variation of intensity of emission bands with Dy{sub 3+} ion concentration. Color co-ordinates are calculated and are used to characterize the color of the phosphor.
36 MATERIALS SCIENCE↗
New Materials for Clean Energy Technologies
What does a successful innovation pipeline look like? It starts with fundamental research into properties of materials important for energy technologies, supported by the Basic Energy Sciences (BES) office of DOE. Potentially important discoveries are passed on to applied research supported by DOE’s Energy Efficiency and Renewable Energy (EERE) office, which often partners with or licenses technology to private sector entities. The process usually takes two or three decades, but has repeatedly resulted in the commercialization of new energy technologies.
36 MATERIALS SCIENCE↗