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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Novel superstructure of the rocksalt type and element distribution in germanium tin antimony tellurides

A superstructure of the rocksalt-type observed in quenched CVT-grown single crystals of Ge{sub 3.25(7)}Sn{sub 1.10(3)}Sb{sub 1.10(3)}Te{sub 6} was elucidated by X-ray diffraction using fourfold twinned crystals (space group P3{sup ¯}m1, a=4.280(1) Å, c=20.966(3) Å). The structure is built up of distorted rocksalt-type building blocks typical for long-range ordered GST materials and substitution variants thereof. In contrast to those phases, an exclusive ABC-type cubic stacking sequence of the Te-atom layers is present. High-resolution electron microscopy reveals spheroidal domains with this structure (average diameter 25 nm) whose stacking direction is perpendicular to the 〈1 1 1〉 directions of the basic rocksalt-type structure. Additional slab-like domains with a lateral extension up to 1 µm occasionally result in a hierarchical structure motif. Due to the similar electron counts of the elements involved, resonant diffraction was used in order to elucidate the element distribution in rocksalt-type building blocks of the stable layered compound 39R-Ge{sub 3}SnSb{sub 2}Te{sub 7} (R3{sup ¯}m, a=4.24990(4) Å, c=73.4677(9) Å). Sb tends to occupy the atom site close to the van der Waals gaps while Ge concentrates in the center of the building blocks. - Graphical abstract: High-resolution transmission electron micrograph, SAED pattern and reciprocal lattice section of X-ray single crystal data of Ge{sub 3.25}Sn{sub 1.1}Sb{sub 1.1}Te{sub 6} with an 11P-type superstructure of the rocksalt type. - Highlights: • A novel superstructure of the rocksalt-type in the system Ge–Sn–Sb–Te is elucidated. • It combines the cubic stacking of the HT phase with building blocks of the RT phase. • It indicates the ordering mechanism during the phase transition of GST materials. • A hierarchical structure motif is promising with respect to the reduction of κ{sub L}. • Resonant diffraction reveals the element distribution in 39R-Ge{sub 3}SnSb{sub 2}Te{sub 7}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Structures of TOG1 and TOG2 from the human microtubule dynamics regulator CLASP1

Tubulin-binding TOG domains are found arrayed in a number of proteins that regulate microtubule dynamics. While much is known about the structure and function of TOG domains from the XMAP215 microtubule polymerase family, less in known about the TOG domain array found in animal CLASP family members. The animal CLASP TOG array promotes microtubule pause, potentiates rescue, and limits catastrophe. How structurally distinct the TOG domains of animal CLASP are from one another, from XMAP215 family TOG domains, and whether a specific order of structurally distinct TOG domains in the TOG array is conserved across animal CLASP family members is poorly understood. We present the x-ray crystal structures of Homo sapiens (H.s.) CLASP1 TOG1 and TOG2. The structures of H.s. CLASP1 TOG1 and TOG2 are distinct from each other and from the previously determined structure of Mus musculus (M.m.) CLASP2 TOG3. Comparative analyses of CLASP family TOG domain structures determined to date across species and paralogs supports a conserved CLASP TOG array paradigm in which structurally distinct TOG domains are arrayed in a specific order. H.s. CLASP1 TOG1 bears structural similarity to the free-tubulin binding TOG domains of the XMAP215 family but lacks many of the key tubulin-binding determinants found in XMAP215 family TOG domains. This aligns with studies that report that animal CLASP family TOG1 domains cannot bind free tubulin or microtubules. In contrast, animal CLASP family TOG2 and TOG3 domains have reported microtubule-binding activity but are structurally distinct from the free-tubulin binding TOG domains of the XMAP215 family. H.s. CLASP1 TOG2 has a convex architecture, predicted to engage a hyper-curved tubulin state that may underlie its ability to limit microtubule catastrophe and promote rescue. M.m. CLASP2 TOG3 has unique structural elements in the C-terminal half of its α-solenoid domain that our modeling studies implicate in binding to laterally-associated tubulin subunits in the microtubule lattice in a mode similar to, yet distinct from those predicted for the XMAP215 family TOG4 domain. The potential ability of the animal CLASP family TOG3 domain to engage lateral tubulin subunits may underlie the microtubule rescue activity ascribed to the domain. These findings highlight the structural diversity of TOG domains within the CLASP family TOG array and provide a molecular foundation for understanding CLASP-dependent effects on microtubule dynamics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Agentic framework for programmatic crystal structure generation using a fine-tuned worker–supervisor large language model

Platinum group metals (PGMs) underpin many catalytic technologies but face severe supply constraints, motivating the search for alternative materials and computational methods to accelerate discovery. While atomistic simulation tools such as Pymatgen and ASE have streamlined structure manipulation, they require detailed inputs, limiting accessibility for experimentalists and slowing early-stage exploration. Here, in this study, we present an AI-driven agentic framework that orchestrates worker–supervisor large language models (LLMs). The worker translates natural-language prompts of varying abstraction into valid crystallographic structures using a compact LLM fine-tuned with low-rank adaptation on a curated text–code–CIF dataset, emphasizing energy-efficient training. Benchmarking against the baseline CodeGen-350M-mono model shows that fine-tuning reduces hallucination rates from 100% to as low as 5% and improves structural match accuracy to up to 82% for fully specified inputs. Accuracy declines with decreasing prompt detail but remains nontrivial even when only stoichiometry and space group are provided, underscoring the LLM’s capacity for crystallographic inference. The supervisor Claude LLM evaluates the outputs and triggers iterative refinement through the worker’s built-in structure manipulation capabilities (e.g., supercell scaling, strain, vacancy, and substitution operations). We further demonstrate use cases for technologically relevant catalysts, including IrO 2 , pyrochlore Pb 2 Ir 2 O 7 , Ni 2 FeO 4 , and Ni 3 Mo, where the framework generates physically consistent structures that can be refined via geometry optimization. This work introduces a low-energy, language-driven pathway for integrating human and machine intelligence in materials design, paving the way for AI-assisted synthesis planning and high-throughput screening of complex oxides.

AI agent↗
DOE OSTI2021

Transient Deformation in Additively Manufactured 316L Stainless Steel Lattices Characterized with in-situ X-ray Phase Contrast Imaging: The Complete Dataset for Three Geometrical Lattices

Metallic lattice structures are being considered for shock mitigation applications due to their superior mechanical properties, energy absorption capability and lightweight characteristics inherent of the additive manufacturing process. In this study, shock compression experiments coupled to x-ray phase contrast imaging (PCI) were conducted on 316L stainless steel lattices. Meso-scale simulations incorporating the as-built lattice structure characterized by computed tomography were used to simulate PCI radiographs in CTH for direct comparison to experimental data. The methodology presented here offers robust validation for constitutive properties to further our understanding of lattice compaction at application-relevant strain rates.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A THREE-DIMENSIONAL MODEL OF ACTIVE REGION 7986: COMPARISON OF SIMULATIONS WITH OBSERVATIONS

In the present study, we use a forward modeling method to construct a 3D thermal structure encompassing active region 7986 of 1996 August. The extreme ultraviolet (EUV) emissions are then computed and compared with observations. The heating mechanism is inspired by a theory on Alfvén wave turbulence dissipation. The magnetic structure is built from a Solar and Heliospheric Observatory (SOHO)/MDI magnetogram and an estimated torsion parameter deduced from observations. We found that the solution to the equations in some locations is in a thermal nonequilibrium state. The time variation of the density and temperature profiles leads to time dependent emissions, which appear as thin, loop-like structures with uniform cross-section. Their timescale is consistent with the lifetime of observed coronal loops. The dynamic nature of the solution also leads to plasma flows that resemble observed coronal rain. The computed EUV emissions from the coronal part of the fan loops and the high loops compare favorably with SOHO/EIT observations in a quantitative comparison. However, the computed emission from the lower atmosphere is excessive compared to observations, a symptom common to many models. Some factors for this discrepancy are suggested, including the use of coronal abundances to compute the emissions and the neglect of atmospheric opacity effects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Optimizing Insulation Design for Transformers in Medium Voltage Power Conversion Systems

Medium-frequency transformers (MFTs) play a crucial role in medium-voltage (MV) solidstate transformer (SST) systems, particularly in extreme fast charging applications. Achieving partial discharge (PD)-free operation while maintaining high power density is a significant challenge due to the high electric field (E-field) stresses inherent in MV applications. This dissertation focuses on the insulation design and optimization of MFTs used in both the main power electronics circuits and auxiliary power supplies. The study begins with an overview of insulation testing methodologies, including high potential tests, basic insulation level tests, and PD tests, which are critical for evaluating MFT insulation reliability. Given the importance of PD-free operation for long-term reliability, particular emphasis is placed on understanding PD mechanisms, including void, corona, and surface discharge, and their mitigation strategies. A high voltage isolated auxiliary power supply is then introduced, utilizing a gapped transformer encapsulated in silicone gel. This design achieves PD-free insulation up to 18 kV RMS while maintaining low coupling capacitance to minimize common-mode current. The proposed solution ensures reliable operation in MV environments and offers a scalable approach for auxiliary power in cascaded SST architectures. To improve MFT insulation in main power conversion circuits, a novel structure is developed using polypropylene sheets and potting compounds to create a void-free air gap, effectively mitigating E-field intensity. A prototype transformer with this insulation structure is built and achieves PD-free operation up to 30 kV RMS. This design is experimentally validated in a resonant converter operating at 46 kW, demonstrating its feasibility for MV SST applications. Further optimization is implemented to enhance MFT performance for dual-active-bridge(DAB) converters by integrating a semiconductive shielding layer within the insulation structure. This shielding layer improves the magnetic coupling coefficient while effectively confining the E-field within high insulation materials, thereby reducing eddy current losses. The optimized MFT achieves PD-free operation at 12.6 kV RMS and is successfully tested in a DAB converter operating at 43 kW, which meets the insulation requirements for a 13.2 kV SST system. This dissertation advances MFT insulation design by introducing and experimentally validating novel approaches that improve high voltage insulation while optimizing magnetic coupling and manufacturability. The proposed insulation structures enable PD-free operation while minimizing insulation material usage and simplifying assembly, making them ideal for high power, high voltage applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2018

Functional and structural similarity of human DNA primase [4Fe4S] cluster domain constructs

The regulatory subunit of human DNA primase has a C-terminal domain (p58C) that contains a [4Fe4S] cluster and binds DNA. Previous electrochemical analysis of a p58C construct revealed that its affinity for DNA is sensitive to the redox state of the [4Fe4S] cluster. Concerns about the validity of this conclusion have been raised, based in part on differences in X-ray crystal structures of the p58C 272-464 construct used for that study and that of a N-terminally shifted p58C 266-456 construct and consequently, an assumption that p58C 272-464 has abnormal physical and functional properties. To address this controversy, a new p58C 266-464 construct containing all residues was crystallized under the conditions previously used for crystallizing p58C 272-464 , and the solution structures of both constructs were assessed using circular dichroism and NMR spectroscopy. In the new crystal structure, p58C 266-464 exhibits the same elements of secondary structure near the DNA binding site as observed in the crystal structure of p58C 272-464 . Moreover, in solution, circular dichroism and 15 N, 1 H-heteronuclear single quantum coherence (HSQC) NMR spectra show there are no significant differences in the distribution of secondary structures or in the tertiary structure or the two constructs. To validate that the two constructs have the same functional properties, binding of a primed DNA template was measured using a fluorescence-based DNA binding assay, and the affinities for this substrate were the same (3.4 ± 0.5 μM and 2.7 ± 0.3 μM, respectively). The electrochemical properties of p58C 266-464 were also measured and this p58C construct was able to engage in redox switching on DNA with the same efficiency as p58C 272-464 . Together, these results show that although p58C can be stabilized in different conformations in the crystalline state, in solution there is effectively no difference in the structure and functional properties of p58C constructs of different lengths.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Detecting missing struts in metallic micro-lattices using high speed melt pool thermal monitoring

Metal lattices are an important class of cellular materials that offer great advantages by providing high-strength and lightweight structures as compared to bulk materials. Progress in additive manufacturing techniques has led to increased complexity in design and shape of produced objects and is greatly beneficial for the development of metallic lattice structures. However additive manufacturing of lattices suffers from unpredictable defect creation that can compromise its mechanical integrity. Although post-build inspection techniques can provide quality assurance of the process, accurate assessment can be technically challenging, time consuming and costly. In this work, we investigate the use of high-speed measurements of thermal emission from the melt pool to identify defective individual struts formed with a missing bottom half in an otherwise fully built lattice structure produced with laser powder bed fusion. Surprisingly, results indicate lower photodiode signal, suggesting colder melt pool surface temperature, when printing struts with missing bottom half as compared to nominal struts. Additional thermographic imaging and multi-physics simulations reveal that the low photodiode signal is accompanied by presence of hot spatters carrying heat away from detection and continuous avalanche of powder on the melt pool. Based on these observations, a method was developed to identify defective individual struts with missing bottom half in full built lattices. This prediction approach provides valuable insights about part quality which are important for process qualification and illustrates the utility of melt pool thermal emission monitoring for identifying specific defects introduced by laser powder bed fusion.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Molten salt flux synthesis and crystal structure of a new open-framework uranyl phosphate Cs{sub 3}(UO{sub 2}){sub 2}(PO{sub 4})O{sub 2}: Spectroscopic characterization and cationic mobility studies

The reaction of triuranyl diphosphate tetrahydrate precursor (UO{sub 2}){sub 3}(PO{sub 4}){sub 2}(H{sub 2}O){sub 4} with a CsI flux at 750 °C yields a yellow single crystals of new compound Cs{sub 3}(UO{sub 2}){sub 2}(PO{sub 4})O{sub 2}. The crystal structure (monoclinic, space group C2/c, a=13.6261 (13) Å, b=8.1081(8) Å, c=12.3983(12) Å, β=114.61(12)°, V=1245.41(20) Å{sup 3} with Z=4) has been solved using direct methods and Fourier difference techniques. A full-matrix least-squares refinement on the basis of F{sup 2} yielded R1=0.028 and wR2=0.071 for 79 parameters and 1352 independent reflections with I≥2σ(I) collected on a BRUKER AXS diffractometer with MoKα radiation and a charge-coupled device detector. The crystal structure is built by two independent uranium atoms in square bipyramidal coordination, connected by two opposite corners to form infinite chains {sup 1}{sub ∞}[UO{sub 5}] and by one phosphorus atom in a tetrahedral environment PO{sub 4}. The two last entities {sup 1}{sub ∞}[UO{sub 5}] and PO{sub 4} are linked by sharing corners to form a three-dimensional structure presenting different types of channels occupied by Cs{sup +} alkaline cations. Their mobility within the tunnels were studied between 280 and 800 °C and compared with other tunneled uranyl minerals. The infrared spectrum shows a good agreement with the values inferred from the single crystal structure analysis of uranyl phosphate compound. - Graphical abstract: Arrhenius plot of the electrical conductivity of tunneled compounds Cs{sub 3}U{sub 2}PO{sub 10} and CsU{sub 2}Nb{sub 2}O{sub 11.5}. Highlights: ► The reaction of (UO{sub 2}){sub 3}(PO{sub 4}){sub 2}(H{sub 2}O){sub 4} in excess of molten CsI leads to single-crystals of new tunneled compound Cs{sub 3}(UO{sub 2}){sub 2}(PO{sub 4})O{sub 2}. ► Ionic conductivity measurements and crystal structure analysis indicate a strong connection of the Cs{sup +} cations to the tunnels. ► A low symmetry in Cs{sub 3}(UO{sub 2}){sub 2}(PO{sub 4})O{sub 2} is the cause of IR activation and splitting of the bands in the IR spectrum.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Investigation of the La{sub 2}O{sub 3}–Nb{sub 2}O{sub 5}–WO{sub 3} ternary phase diagram: Isolation and crystal structure determination of the original La{sub 3}NbWO{sub 10} material

In the course of the exploration of the La{sub 2}O{sub 3}–WO{sub 3}–Nb{sub 2}O{sub 5} ternary phase diagram, a new compound with the formula La{sub 3}NbWO{sub 10} was discovered. Its structure was determined from a combination of powder X-ray and neutron diffraction data. It crystallizes in the tetragonal space group P4{sub 2}/nmc (no. 137) with the lattice parameters: a=10.0807(1) Å; c=12.5540(1) Å. The structure is built up from infinite ribbons of octahedra (W/Nb)O{sub 5} which are perpendicular to each other, lanthanum ions being distributed around these ribbons. The electrical properties of this compound were investigated on sintered pellets by means of complex impedance spectroscopy. - Graphical abstract: Projection along the c-axis of cationic and anionic positions of a La{sub 3}NbWO{sub 10} unit cell. - Highlights: • The structure of La{sub 3}NbWO{sub 10} was resolved from the XRD and ND data. • The structure was described in many ways. • The ionic conduction property was studied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Performance of explicit and IMEX MRI multirate methods on complex reactive flow problems within modern parallel adaptive structured grid frameworks

Large-scale multiphysics simulations are computationally challenging due to the coupling of multiple processes with widely disparate time scales. The advent of exascale computing systems exacerbates these challenges since these systems enable ever-increasing size and complexity. In recent years, there has been renewed interest in developing multirate methods as a means to handle the large range of time scales, as these methods may afford greater accuracy and efficiency than more traditional approaches of using implicit-explicit (IMEX) and low-order operator splitting schemes. However, to date there have been few performance studies that compare different classes of multirate integrators on complex application problems. In this work, we study the performance of several newly developed multirate infinitesimal (MRI) methods, implemented in the SUNDIALS solver package, on two reacting flow model problems built on structured mesh frameworks. The first model revisits prior work on a compressible reacting flow problem with complex chemistry that is implemented using BoxLib but where we now include comparisons between a new explicit MRI scheme with the multirate spectral deferred correction (SDC) methods in the original paper. The second problem uses the same complex chemistry as the first problem, combined with a simplified flow model, but runs at a large spatial scale where explicit methods become infeasible due to stability constraints. Two recently developed IMEX MRI multirate methods are tested. These methods rely on advanced features of the AMReX framework on which the model is built, such as multilevel grids and multilevel preconditioners. The results from these two problems show that MRI multirate methods can offer significant performance benefits on complex multiphysics application problems and that these methods may be combined with advanced spatial discretization to compound the advantages of both.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Structural chemistry of penta- and hexanitrato thorium($\tiny{IV}$) complexes isolated using N–H donors

In this study, a series of fifteen tetravalent thorium phases were prepared. The compounds were isolated from acidic aqueous nitrate solutions using protonated nitrogen heterocycles of varying hydrogen-bond donation strength. Structural analysis via single crystal X-ray diffraction showed that the structures are built from pentanitrato, [Th(NO 3 ) 5 (H 2 O) 2 ] 1- , and hexanitrato, [Th(NO 3 ) 6 ] 2- , molecular units, with the latter being far more prevalent in the solid state. The vibrational properties of the compounds were examined using Raman and IR spectroscopy; the spectra are dominated by stretches characteristic of nitrate and the organic ions. The relative energetics of nitrate complexation was examined using electronic structure theory. These results confirmed that there are clear thermodynamic sinks for the penta- and hexanitrato structural units that were observed experimentally. Additionally, electrostatic surface potentials (ESPs) were calculated in an effort to better understand the counterion stabilization of the complexes. The ESP surfaces showed that the position of the water and nitrate molecules and the coordination geometry of the metal complex had a clear effect on the polarizability of the two structural motifs. Despite limited speciation of the Th–nitrate structural units, the compounds exhibit rich supramolecular chemistry resulting from hydrogen bonding of the Th complexes with the organic N–H donors and π–π stacking interactions from the protonated N-heterocycles.

36 MATERIALS SCIENCE↗
DOE OSTI2013

A new strontium antimonate{sup III} Sr{sub 5}Sb{sub 22}O{sub 38}: Synthesis, crystal structure and characterizations

A new strontium antimonate{sup III}, Sr{sub 5}Sb{sub 22}O{sub 38}, has been hydrothermally synthesized and structurally characterized by single crystal X-ray diffraction. It crystallizes in the P2{sub 1}/n space group of the monoclinic system with a=11.739(9) Å, b=12.014(10) Å, c=16.412(13) Å, β=91.460(8)°, V=2314.0(3) Å{sup 3}. The crystal structure is built of seven trigonal–pyramidal SbO{sub 3} and four sphenoid SbO{sub 4} polyhedra which are connected through sharing corner-oxygen atoms to form the complex three-dimensional {sub ∞}{sup 3}[Sb{sub 22}O{sub 38}]{sup 10−} anionic network with two different intersectant tunnels along the [111-bar ] and [11-bar 1-bar ] directions accommodating the electric charge balanced Sr{sup 2+} cations. First-principles electronic structure calculations based on the density functional theory (DFT) and the UV–vis diffuse reflectance spectroscopy measurements both indicate that the compound belongs to a direct band insulator with an optical gap value of 3.3 eV. - Graphical abstract: The 2D Sb–O slabs are stacked through sharing oxygen atoms to form the 3D network structure of the new strontium antimonate{sup III} Sr{sub 5}Sb{sub 22}O{sub 38}. - Highlights: • A new strontium antimonate{sup III}, Sr{sub 5}Sb{sub 22}O{sub 38}, has been hydrothermally synthesized. • The single crystal structure was determined by X-ray diffraction. • The powder XRD and UV–vis absorption spectroscopy were studied. • Theoretical studies interpret the relationships between optical absorption and crystal structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Improved electrochemical cycling stability of intercalation battery electrodes via control of material morphology

Using a model tunnel manganese oxide with the todorokite crystal structure (T-MnO 2 ), we reveal that controlling the morphology of the active material can improve the cycling stability of intercalation battery electrodes. The T-MnO 2 structure is built from tunnels that provide spacious 1D diffusion channels for charge-carrying ions. Taking advantage of the unique ability to synthesize T-MnO 2 in the form of both highly crystalline two-dimensional (2D) nanoplatelets and one-dimensional (1D) nanowires through a facile hydrothermal growth method, we investigated the effect of nanoscale particle dimensions on reversible battery cycling. Insertion of ions into the tunnels results in anisotropic expansion of the structure, making T-MnO 2 with different morphologies an excellent model platform to understand how intercalation-induced volume change, typically leading to the deterioration of the electrode performance over extended cycling, can be controlled through synthesis of targeted morphologies. T-MnO 2 nanowires showed not only significantly improved capacity retention but also substantially higher specific capacity than the T-MnO 2 nanoplatelets. The enhanced electrochemical properties of the nanowire electrodes could be attributed to the larger surface-to-volume ratio than that of nanoplatelets, resulting in higher contact area with electrolyte for the nanowires. Moreover, due to the smaller cross-sectional area of the nanowires, volume expansion and contraction perpendicular to the structural tunnels induced by reversible ion intercalation occurs in a more facile fashion. In this research we demonstrate that chemically controlling morphology and producing particles with nanostructure dimensionality replicating that of atomic structure (i.e., 1D morphology and 1D structure) makes it possible to enhance material performance.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

From Layered Antiferromagnet to 3D Ferromagnet: LiMnBi-to-MnBi Magneto-Structural Transformation

Here, the intermetallic compound LiMnBi was synthesized by the two-step solid-state reaction from the elements. The synthesis temperature of 850 K was selected based on in-situ high-temperature powder X-ray diffraction data. LiMnBi crystalizes in the layered-like PbClF structure type (a = 4.3131(7) Å, c = 7.096(1) Å at 100 K, P4/nmm space group, Z = 2). LiMnBi structure is built of the alternating [MnBi] and Li layers, as determined from single-crystal X-ray diffraction data. Magnetic properties measurements and solid-state 7 Li Nuclear Magnetic Resonance data collected for polycrystalline LiMnBi samples indicate the long-range antiferromagnetic ordering of Mn sublattice at ~340 K, with no superconductivity down to 5 K detected. LiMnBi is air- and water-sensitive. In aerobic conditions, Li can be extracted from LiMnBi structure to form Li 2 O/LiOH and MnBi (NiAs structure type, P6 3 /mmc). The obtained MnBi polymorph was previously reported to be one of the strongest rare-earth-free ferromagnets, yet its bulk synthesis in powder form is cumbersome. The proposed magneto-structural transformation from ternary LiMnBi to ferromagnetic MnBi involves condensation of the MnBi4 tetrahedra upon Li deintercalation and is exclusive to LiMnBi. In contrast, ferromagnetic MnBi cannot be obtained from either isostructural NaMnBi and KMnBi, or from the structurally related CaMn 2 Bi 2 . Such a distinctive transformation in the case of LiMnBi is presumed to be due to its fitting reactivity to yield MnBi and favorable interlayer distance between [MnBi] layers, while the interlayer distance in NaMnBi and KMnBi structural analogs is unfavorably long. The studies of delithiation from the layered-like LiMnBi under different chemical environments indicate that the yield of the MnBi depends on the type of solvent used and the kinetics of the reaction. A slow rate and mild reaction media lead to a high fraction of the MnBi product. The saturation magnetization of the “as-prepared” MnBi is ~50 % of the expected value of 81.3 emu/g. Overall, this study adds a missing member to the family of ternary pnictides and illustrates how soft-chemistry methods can be used to obtain “difficult-to-synthesize” compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Mixed-Valent NaCu 4 Se 3 : A Two-Dimensional Metal

The new ternary copper selenide NaCu 4 Se 3 crystallizes in the RbCd 4 As 3 structure type with the trigonal space group R3m and lattice constants a = 4.0316(4) angstrom and c = 31.438(8) angstrom. Its structure is built from two-dimensional slabs of 2 ∞ [Cu 4 Se 3 ] separated by Na + cations. The compound is formally mixed-valent with Se 2- /Se - atoms and exhibits metallic properties. It is a hole conductor with an electrical conductivity of similar to 300 S cm -1 at room temperature and a thermopower of similar to 10 mu V K -1 . Hall effect measurements indicate holes as the dominant carrier with a concentration of similar to 6.12(1) X 10 21 cm -3 at 300 K. Density functional theory electronic structure calculations indicate p -type metallic behavior for the 2 ∞ [Cu 4 Se 3 ] framework, which is in a good agreement with the experimental metallic conductivity and Pauli paramagnetism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Integrated Predictive Tools for Customizing Microstructure and Material Properties of Additively Manufactured Aerospace Components

Additive Manufacturing (AM) refers to a process by which digital three-dimensional (3-D) design data is converted to build up a component by depositing material layer-by-layer. United Technologies Corporation (UTC) is currently involved in fabrication and certification of several AM aerospace structural components made from aerospace materials. This is accomplished by using optimized process parameters determined through numerous design-of-experiments (DOE)-based studies. Certification of these components is broadly recognized as a significant challenge, with long lead times, very expensive new product development cycles and very high energy consumption. Because of these challenges, United Technologies Research Center (UTRC), together with UTC business units have been developing and validating an advanced physics-based process model. The specific goal is to develop a physics-based framework of an AM process and reliably predict fatigue properties of built-up structures as based on detailed solidification microstructures. Microstructures are predicted using process control parameters including energy source power, scan velocity, deposition pattern, and powder properties. The multi-scale multi-physics model requires solution and coupling of governing physics that will allow prediction of the thermal field and enable solution at the microstructural scale. The state-of-the-art approach to solve these problems requires a huge computational framework and this kind of resource is only available within academia and national laboratories. The project utilized the parallel phase-fields codes at Oak Ridge National Laboratory (ORNL) and Lawrence Livermore National Laboratory (LLNL), along with the high-performance computing (HPC) capabilities existing at the two labs to demonstrate the simulation of multiple dendrite growth in threedimensions (3-D). The LLNL code AMPE was used to implement the UTRC phase field model that was previously developed for a model binary alloy, and the simulation results were compared against the UTRC simulation results, followed by extension of the UTRC model to simulate multiple dendrite growth in 3-D. The ORNL MEUMAPPS code was used to simulate dendritic growth in a model ternary alloy with the same equilibrium solidification range as the Ni-base alloy 718 using realistic model parameters, including thermodynamic integration with a Calphad based model for the ternary alloy. Implementation of the UTRC model in AMPE met with several numerical and parametric issues that were resolved and good comparison between the simulation results obtained by the two codes was demonstrated for two dimensional (2-D) dendrites. 3-D dendrite growth was then demonstrated with the AMPE code using nondimensional parameters obtained in 2-D simulations. Multiple dendrite growth in 2-D and 3-D were demonstrated using ORNL’s MEUMAPPS code using simple thermal boundary conditions. MEUMAPPS was then modified to incorporate the complex, time-dependent thermal boundary conditions obtained by UTRC’s thermal modeling of single track AM experiments to drive the phase field simulations. The results were in good agreement with UTRC’s experimental measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Development of a Reconstruction Methodology Based on X-Ray Computed Tomography to Generate Realistic 3D Concrete Microstructures in MOSAIC

Despite being passive components, concrete structures represent a major capital investment in nuclear power plants. However, some concrete components are critical for the safety and long-term operation of the reactors: the concrete containment building protects the reactors from external aggression. The concrete biological shield (CBS) contains the radiation exiting the reactor to protect equipment and personnel. Depending on the design, the CBS also has a function for supporting the reactor’s systems. This function needs to be ensured in-service and during accident scenarios. After several decades of use, the CBS is exposed to high-energy irradiation over an extended operation time, exceeding the fluence level currently considered detrimental for the concrete’s structural properties. Such conditions occur at different times depending on the reactor’s operation and design. Nevertheless, from the perspective of subsequent license application, it is mandatory to assess the potential effects of prolonged irradiation on concrete. Unlike steel components, concrete structures are built with local constituents (cement, sand, and coarse aggregates) to avoid prohibitive transportation costs. Thus, concrete performance is determined by the tolerance or the susceptibility of its constituents against any aging mechanism. The tolerance against irradiation of the CBSs may vary greatly among the 56 nuclear power plants and 93 nuclear power reactors that form the current US light-water reactor fleet. Irradiation-induced degradation is mainly a result of amorphization-induced expansions of the silicated minerals present in the aggregates. The neutron irradiation–induced expansion varies from one rock-forming mineral to another: well framework–structured silicates (e.g., quartz and feldspars) exhibit higher swelling than chained (e.g., pyroxene) or isolated silicates (e.g., garnet). Silicates make up nearly 90% of the Earth’s crust. Other common minerals present in construction aggregates are carbonates found, for example, in limestone. Irradiated carbonates exhibit only very minor expansions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗