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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 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Morphology Control of Self-Assembled Three-Phase Au-BaTiO 3 –ZnO Hybrid Metamaterial for Tunable Optical Properties

Microstructural control in metal-dielectric hybrid metamaterials presents enormous opportunities in tailoring the physical properties including the magnetic and optical properties. In this paper, we demonstrate a strong tunability achieved in the microstructure of self-assembled ordered three-phase Au-BaTiO 3 –ZnO hybrid metamaterial along with its optical properties, grown by a pulsed laser deposition method. Varying the growth temperature, deposition frequency, and template thickness evolves the microstructure by tuning the Au and ZnO pillar geometry as well as the shape and size of the Au nanoparticles capping the ZnO nanowires. The three-phase hybrid metamaterials exhibit unique optical properties, including enhanced nonlinear optical properties, hyperbolic dispersion in the visible and near-infrared wavelength region, and tuned epsilon-near-zero (ENZ) wavelength upon varying the deposition parameters. This study suggests that the three-phase hybrid metamaterials present great potential in the microstructure and optical property tuning that can also be applied to other two-phase and three-phase nanocomposite systems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Interface and Thermophysical Properties of R 32 Refrigerant

Driven by the urgent demand for efficient cooling in microelectronics and advanced thermal management systems, difluoromethane (R32/CH 2 F 2 ) has emerged as a promising candidate owing to its favorable thermophysical properties, including high heat transfer efficiency and low viscosity. While bulk properties such as density, viscosity, and thermal conductivity have been widely studied, interfacial properties, including surface tension and interfacial thickness, remain comparatively underexplored, despite their importance in phase-transition dynamics. Here, we perform molecular dynamics (MD) simulations from 180 to 300 K using an optimized transferable force field for fluoropropenes with enhanced electrostatics to assess both bulk and interfacial behavior of R32. Simulations reproduced density within ±2.1%, viscosity within 3.05%, and thermal conductivity within 7.41% of NIST reference data. Heat capacities (C p and C v ) were predicted within 5%. For interfacial properties, surface tension trends were reproduced within 13.58% deviation, and the vapor–liquid coexistence curve closely matched reference data, yielding a critical temperature of 345.7 K (1.6% deviation) and a critical density of 0.397 g/cm 3 (6.4% deviation). Importantly, the vapor–liquid interface exhibited pronounced temperature-dependent broadening across the 180–290 K range. This behavior correlates with increasing molecular kinetic energy, reduction in intermolecular cohesive interactions, and a progressive loss of preferential dipole alignment, which collectively enhance thermal fluctuation amplitudes at elevated temperatures. These validated results provide predictive molecular-level insights, particularly for interfacial properties that remain less characterized. By reducing property prediction errors in key parameters such as critical temperature, this work provides reliable inputs for heat-exchanger and system models. Such correlations can support optimized component sizing, improved performance, and reduced refrigerant charge. Beyond R32, the methodology offers a transferable framework for blended and next-generation low-GWP refrigerants, contributing to sustainable thermal management aligned with the 2027 EU F-Gas regulation and 2030 Kigali Amendment.

Fluids↗
DOE OSTI2019

Tailoring diesel bioblendstock from integrated catalytic upgrading of carboxylic acids: a “fuel property first” approach

Abstract Lignocellulosic biomass offers the potential to produce renewable fuels at a scale commensurate with petroleum consumption. Hybrid approaches that combine biological and chemocatalytic processes have garnered increasing attention due to their flexibility for feedstock utilization and diversity of potential products. Of note, lignocellulosic sugars can be converted biologically to short-chain carboxylic acids, while subsequent chemocatalytic upgrading can elongate the carbon backbone and remove oxygen from the structure to produce drop-in hydrocarbon fuels. However, hybrid conversion processes are typically not designed with the fuel properties in mind a priori . In this work, we apply a “fuel property first” design approach to produce a tailored hydrocarbon bioblendstock with lower intrinsic sooting and drop-in diesel fuel potential. Initially, model predictions for six fuel properties critical to diesel applications (physicochemical requirements, energy content, safety considerations, autoignition ability, and sooting tendency) were used to screen an array of hydrocarbons accessible from upgrading individual and mixed C 2 /C 4 acids. This screening step allowed for down-selection to a non-cyclic branched C 14 hydrocarbon (5-ethyl-4-propylnonane) that can be synthesized from butyric acid through sequential catalytic reactions of acid ketonization, ketone condensation, and hydrodeoxygenation. Following evaluation of each conversion step with model compounds, butyric acid was then converted through an integrated catalytic process scheme to achieve >80% overall carbon yield to a hydrocarbon mixture product containing >60% of the target C 14 hydrocarbon. The potential of this conversion strategy to produce a hydrocarbon diesel bioblendstock from lignocellulosic biomass was then demonstrated using corn stover-derived butyric acid produced from Clostridium butyricum fermentation. Experimental fuel property testing of the purified C 14 blendstock validated the majority of the fuel property model predictions, including <50% of the intrinsic sooting tendency when compared to conventional diesel. Meanwhile, the crude conversion product met fuel property target metrics, validating conversion process development. When the C 14 bioblendstock was blended into a petroleum diesel at 20 vol.%, the blend maintained low cloud point, high energy density, and cetane number. Notably, the blend reduced sooting tendency by more than 10%, highlighting the potential of the tailored bioblendstock to reduce particulate emissions.

09 BIOMASS FUELS↗
DOE OSTI2015

Optimization of permanent magnetic properties in melt spun Co{sub 82−x}Hf{sub 12+x}B{sub 6} (x = 0–4) nanocomposites

Magnetic properties of melt spun Co{sub 82−x}Hf{sub 12+x}B{sub 6} ribbons made with various wheel speeds have been studied. The ribbons with x = 0–1 are not easy to crystallize and thus display soft magnetic behavior even at wheel speed of 10 m/s. In contrast, the ribbons with x = 1.5–4 at optimized wheel speed exhibit good permanent magnetic properties of B{sub r} = 0.41–0.59 T, {sub i}H{sub c} = 120–400 kA/m, and (BH){sub max} = 10.6–48.1 kJ/m{sup 3}. The optimal magnetic properties of B{sub r} = 0.59 T, {sub i}H{sub c} = 384 kA/m, and (BH){sub max} = 48.1 kJ/m{sup 3} are achieved for Co{sub 80}Hf{sub 14}B{sub 6} ribbons at wheel speed of 30 m/s. X-ray diffraction, thermo-magnetic analysis, and transmission electron microscopy results show that good hard magnetic properties of Co{sub 82−x}Hf{sub 12+x}B{sub 6} ribbons (x = 2–4) are originated from the Co{sub 11}Hf{sub 2} phase well coupled with the Co phase. The change of magnetic properties for Co{sub 82−x}Hf{sub 12+x}B{sub 6} ribbons spun at various wheel speeds is correlated to microstructure and phase constitution. The strong exchange-coupling effect between magnetic grains for the ribbons with x = 2–3 at wheel speed = 30 m/s leads to remarkable permanent magnetic properties. The presented results suggest that the optimized Co{sub 82−x}Hf{sub 12+x}B{sub 6} (x = 2–3) ribbons are much suitable than others (x = 0–1.5 and 4) for making rare earth and Pt-free magnets.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Bright reddish-orange emission and good piezoelectric properties of Sm{sub 2}O{sub 3}-modified (K{sub 0.5}Na{sub 0.5})NbO{sub 3}-based lead-free piezoelectric ceramics

Reddish orange-emitting 0.948(K{sub 0.5}Na{sub 0.5})NbO{sub 3}-0.052LiSbO{sub 3}-xmol%Sm{sub 2}O{sub 3} (KNN-5.2LS-xSm{sub 2}O{sub 3}) lead-free piezoelectric ceramics with good piezoelectric properties were fabricated in this study, and the photoluminescence and electrical properties of the ceramics were systematically studied. Results showed that Sm{sub 2}O{sub 3} substitution into KNN-5.2LS induces a phase transition from the coexistence of orthorhombic and tetragonal phases to a pseudocubic phase and shifts the polymorphic phase transition (PPT) to below room temperature. The temperature stability and fatigue resistance of the modified ceramics were significantly improved by Sm{sub 2}O{sub 3} substitution. The KNN-5.2LS ceramic with 0.4 mol. % Sm{sub 2}O{sub 3} exhibited temperature-independent properties (25–150 °C), fatigue-free behavior (up to 10{sup 6} cycles), and good piezoelectric properties (d{sub 33}{sup * }= 230 pm/V, d{sub 33} = 176 pC/N, k{sub p} = 35%). Studies on the photoluminescence properties of the samples showed strong reddish-orange emission upon blue light excitation; these emission intensities were strongly dependent on the doping concentration and sintering temperature. The 0.4 mol. % Sm{sub 2}O{sub 3}-modified sample exhibited temperature responses over a wide temperature range of 10–443 K. The maximum sensing sensitivity of the sample was 7.5 × 10{sup −4} K at 293 K, at which point PPT occurred. A relatively long decay lifetime τ of 1.27–1.40 ms and a large quantum yield η of 0.17–0.19 were obtained from the Sm-modified samples. These results suggest that the KNN-5.2LS-xSm{sub 2}O{sub 3} system presents multifunctional properties and significant technological potential in novel multifunctional devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Fluids confined in wedges and by edges: From cluster integrals to thermodynamic properties referred to different regions

Recently, new insights into the relation between the geometry of the vessel that confines a fluid and its thermodynamic properties were traced through the study of cluster integrals for inhomogeneous fluids. In this work, I analyze the thermodynamic properties of fluids confined in wedges or by edges, emphasizing on the question of the region to which these properties refer. In this context, the relations between the line-thermodynamic properties referred to different regions are derived as analytic functions of the dihedral angle α, for 0 < α < 2π, which enables a unified approach to both edges and wedges. As a simple application of these results, I analyze the properties of the confined gas in the low-density regime. Finally, using recent analytic results for the second cluster integral of the confined hard sphere fluid, the low density behavior of the line thermodynamic properties is analytically studied up to order two in the density for 0 < α < 2π and by adopting different reference regions.

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

Influence of dimensionality and interface type on optical and electronic properties of CdS/ZnS core-shell nanocrystals—A first-principles study

Semiconducting nanocrystals (NCs) have become one of the leading materials in a variety of applications, mainly due to their size tunable band gap and high intensity emission. Their photoluminescence (PL) properties can be notably improved by capping the nanocrystals with a shell of another semiconductor, making core-shell structures. We focus our study on the CdS/ZnS core-shell nanocrystals that are closely related to extensively studied CdSe/CdS NCs, albeit exhibiting rather different photoluminescence properties. We employ density functional theory to investigate the changes in the electronic and optical properties of these nanocrystals with size, core/shell ratio, and interface structure between the core and the shell. We have found that both the lowest unoccupied eigenstate (LUES) and the highest occupied eigenstate (HOES) wavefunction (WF) are localized in the core of the NCs, with the distribution of the LUES WF being more sensitive to the size and the core/shell ratio. We show that the radiative lifetimes are increasing, and the Coulomb interaction energies decrease with increasing NC size. Furthermore, we investigated the electronic and optical properties of the NCs with different interfaces between the core and the shell and different core types. We find that the different interfaces and core types have rather small influence on the band gaps and the absorption indexes, as well as on the confinement of the HOES and LUES WFs. Also the radiative lifetimes are found to be only slightly influenced by the different structural models. In addition, we compare these results with the previous results for CdSe/CdS NCs, reflecting the different PL properties of these two types of NCs. We argue that the difference in their Coulomb interaction energies is one of the main reasons for their distinct PL properties.

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

First-principles investigation of elastic, vibrational, and thermodynamic properties of kagome metals CsM 3 Te 5 (M = Ti, Zr, Hf)

Kagome metals are a unique class of quantum materials characterized by their distinct atomic lattice arrangement, featuring interlocking triangles and expansive hexagonal voids. These lattice structures impart exotic properties, including superconductivity, interaction-driven topological many-body phenomena, and magnetism, among others. The kagome metal CsM 3 ⁢Te 5 (where M = Ti, Zr, or Hf) exhibits both superconductivity and nontrivial topological electronic properties, offering a promising platform for exploring topological superconductivity. This study employs first-principles density functional theory calculations to systematically analyze the elastic, mechanical, vibrational, thermodynamic, and electronic properties of CsM 3 ⁢Te 5 (M = Ti, Zr, Hf). Our calculations reveal that the studied compounds—CsTi 3 ⁢Te 5 , CsZr 3 ⁢Te 5 , and CsHf 3 ⁢Te 5 —are ductile metals with elastic properties akin to the hexagonal Bi and Sb, with average elastic constants, including a bulk modulus of 27 GPa, a shear modulus of 11 GPa, and Young's modulus of 29 GPa. We observe peculiar dispersionless, flat, phonon branches in the vibrational spectra of these metals. Additionally, we thoroughly analyze the symmetries of the zone-center phonon eigenvectors and predict vibrational fingerprints of the Raman- and infrared-active phonon modes. The analysis of thermodynamic properties reveals the Einstein temperature for CsTi 3 ⁢Te 5 , CsZr 3 ⁢Te 5 , and CsHf 3 ⁢Te 5 to be 66, 54, and 53 K, respectively. Our orbital-decomposed electronic structure calculations reveal significant in-plane steric interactions and multiple Dirac band crossings near the Fermi level. We further investigate the role of spin-orbit coupling effect on the studied properties. Furthermore, this theoretical investigation sheds light on the intriguing quantum behavior of kagome metals.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Physics-Guided Machine Learning for Prediction of Cloud Properties in Satellite-Derived Solar Data

With over 20 years of high-resolution surface irradiance data covering most of the western hemisphere, the National Solar Radiation Database (NSRDB) is a vital public data asset. The NSRDB uses a two-step Physical Solar Model (PSM) that explicitly considers the effects of clouds and other atmospheric variables on radiative transfer. High-quality physical and optical cloud properties derived from satellite imagery are perhaps the most important data inputs to the PSM, representing the greatest source of radiation attenuation and scattering. However, traditional methods for cloud property retrieval have their own limitations and are unable to accurately predict cloud properties outside of nominal conditions. We introduce a physics-guided neural network that can accurately predict cloud properties when traditional methods fail or are inaccurate. Using this framework, we show reductions in relative Root Mean Square Error (RMSE) for Global Horizontal Irradiance (GHI) up to 13 percentage points for timesteps that previously had missing or low-quality cloud property data. We expect that this methodology will be effective in improving the quality of cloud property and solar irradiance data in the NSRDB.

cloud properties↗
DOE OSTI2024

Epoxy Coating of Biofiber: An Effective Modifier of Biofiber Physical and Flow Properties for Improved Tensile Behavior of Biofiber-Reinforced Biocomposite

Biocomposites combine renewable, plant-based fibers with degradable polymers and are an attractive option for sustainable, lightweight, and cost-effective materials with a low carbon footprint, especially for large-scale additive manufacturing. One of the major challenges in the widespread adoption of biocomposites is that their mechanical performance is significantly inferior to that of synthetic composites. Surface treatment is a common and effective technique to improve the mechanical properties of the biofibers used in biocomposites. This study aims to investigate the physical and flow properties of surface-treated biofibers, as well as the tensile properties of their PLA-based biocomposite, to gain insights into how surface treatment changes the fiber‘s characteristics and biocomposite‘s mechanical properties. Surface treatment was created using a two-component epoxy system by reacting poly(bisphenol A-co-epichlorohydrin) glycidyl end-capped (PBG) and dicyandiamide (DICY). The treatment was tested on two different biofibers (loblolly pine and corn stover fibers) with three different PBG/DICY molar ratios (0.25, 0.5, and 2). Results showed that surface-treated fibers improved the tensile strength and Young‘s modulus of the biocomposites. Loblolly pine biocomposites from fibers treated with a PBG/DICY ratio of 0.25 exhibited the best tensile properties. The surface treatment resulted in a more loosely dispersed fiber bulk structure, as evidenced by less fiber agglomeration into smaller particle sizes, higher fiber sphericity, and lower loose bulk density. This can enhance stress distribution and the overall mechanical performance of the biocomposites. Additionally, surface-treated fibers exhibited better dynamic flow properties.

36 MATERIALS SCIENCE↗
DOE OSTI2016

CFA-671: BOILER HOUSE HEATING PLANT CATEGORY 3 HISTORIC PROPERTY DEMOLITION MITIGATION

As a federal agency, the Department of Energy (DOE) has been directed by the U.S. Congress and the U.S. president to provide leadership in the preservation of prehistoric, historic, and other cultural resources on lands it administers and to manage these resources in a spirit of stewardship for future generations. The management of Idaho National Laboratory (INL) cultural resources is driven and guided by various federal laws, regulations, executive orders, DOE directives, supplementary State of Idaho statutes and legislation, and INL procedures. Several laws direct the inventory of cultural resources on federal land, guide the nomination of sites to the National Register of Historic Places (NRHP), establish mechanisms to protect cultural resources during land-use activities, and levy legal penalties as a consequence for unmitigated destruction of cultural resources. Preeminent among these are the National Environmental Policy Act of 1969 (NEPA), the Archaeological Resource Protection Act of 1979 (ARPA), and the National Historic Preservation Act of 1966 (NHPA), as amended, and their implementing regulations (INL Cultural Resource Managment Office, 2016, p. 1). When an effect on a historic architectural property will be adverse and avoidance or reuse is infeasible, mitigation to minimize the adverse effect will be necessary. Based on the relative importance of the affected property, as defined by the property category, mitigation includes varying types of documentation and potentially other activities based on its relative significance (INL Cultural Resource Managment Office, 2016, p. 165). CFA-671 is identified as a Category 3 property; Category 3 properties include those properties that contribute to the historic landscape associated with Nuclear Reactor Testing (i.e. guardhouses, cafeterias, warehouses, powerhouses, and similar infrastructure), but which were not directly related to the key building or research process. As such, mitigation is documentation, which includes reconnaissance-level photographs and completion of an Idaho Historic Sites Inventory (IHSI) site from. This documentation will be preserved in the INL Cultural Resource Management Office (CRMO) (INL Cultural Resource Managment Office, 2016, p. 166).

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2016

CPP-639: BLOWER BUILDING CATEGORY 3 HISTORIC PROPERTY DEMOLITION MITIGATION

As a federal agency, the Department of Energy (DOE) has been directed by the U.S. Congress and the U.S. president to provide leadership in the preservation of prehistoric, historic, and other cultural resources on lands it administers and to manage these resources in a spirit of stewardship for future generations. The management of Idaho National Laboratory (INL) cultural resources is driven and guided by various federal laws, regulations, executive orders, DOE directives, supplementary State of Idaho statutes and legislation, and INL procedures. Several laws direct the inventory of cultural resources on federal land, guide the nomination of sites to the National Register of Historic Places (NRHP), establish mechanisms to protect cultural resources during land-use activities, and levy legal penalties as a consequence for unmitigated destruction of cultural resources. Preeminent among these are the National Environmental Policy Act of 1969 (NEPA), the Archaeological Resource Protection Act of 1979 (ARPA), and the National Historic Preservation Act of 1966 (NHPA), as amended, and their implementing regulations (INL Cultural Resource Managment Office 2016, 1). When an effect on a historic architectural property will be adverse and avoidance or reuse is infeasible, mitigation to minimize the adverse effect will be necessary. Based on the relative importance of the affected property, as defined by the property category, mitigation includes varying types of documentation and potentially other activities based on its relative significance (INL Cultural Resource Managment Office 2016, 165). CPP-639 is identified as a Category 3 property; Category 3 properties include those properties that contribute to the historic landscape associated with Nuclear Reactor Testing (i.e. guardhouses, cafeterias, warehouses, powerhouses, and similar infrastructure), but which were not directly related to the key building or research process. As such, mitigation is documentation, which includes reconnaissance-level photographs and completion of an Idaho Historic Sites Inventory (IHSI) site form. This documentation will be preserved in the INL Cultural Resource Management Office (CRMO) (INL Cultural Resource Managment Office 2016, 166).

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2016

Consistent Fluid Property Evaluation in RELAP5-3D

Previous investigations have developed and tested a methodology to improve the consistency between used to determine the fluid property derivatives used in the numerical solution scheme and the solution scheme itself. Within a bounding rectangle of the fluid property table for a fluid state point, linear interpolants for both fluid property values and their derivatives are calculated. A weighted average between these interpolants the analytical approximations of the fluid properties and derivatives is formed with a weighting factor between 0.0 and 1.0. This average has shown potential to reduce mass error relating to the fluid properties in RELAP5-3D. This linear interpolation and weighted averaging methodology has been implemented in RELAP5-3D with two additional options that adjust the weighting factor in the average according to the location within the bounding rectangle. The first calculates the weighting factor based only on the position between the left and right internal energy endpoints. The second also factors the position between the upper and lower pressure grid points into the calculation of the weighting factor. The new coding passes verification testing and expanded testing of the various options. Graphs are presented from three kinds of test cases, a two volume basic model, Edward’s O’Brien blowdown, and typical PWR. Some trends of the effect of crossing fluid property table pressure and internal energy grid line are identified and discussed for the simple and Edwards test cases. Preliminary results show that it the consistent fluid methodology can reduce mass error in simple cases, but in more complex input models, there is no clear best.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Microstructure, Thermal, and Mechanical Properties Relationships in U and UZr Alloys (Final Report)

Uranium-zirconium (U-Zr) alloys are candidate fuel systems for transmutation based reactors that can be used to burn long-lived minor actinides and fission products in fast spectrum reactors. Metallic fuels have also been gaining more recent attention for applications as accident tolerant fuels, as well as for use in small modular reactors. This research focused on a “science-based” approach to capture the connections between U and U-Zr alloys’ three-dimensional (3-D) microstructure, thermal properties, and mechanical properties through closely coordinated experiments and modeling efforts from the unirradiated to the irradiated fuels. Advanced characterization and modeling techniques were used to understand irradiation-induced microstructural evolution and its direct impact on the thermal and mechanical properties of U and U-Zr fuel. Closely coordinated experiments and modeling were performed to provide crucial data that does not currently exist. Overall, this research spanned multiple length and time scales within the models and experiments. The scope of the research encompassed the understanding of the irradiation effects in U and various U-Zr alloys with particular attention paid to three task areas: (1) microstructural evolution, (2) in-situ/ex-situ thermal and mechanical properties, and (3) multiscale modeling connections to microstructure, thermal, and mechanical properties. This research resulted in (1) the 3-D characterization of neutron irradiated U-Zr fuel in multiple phase regions to better understand fission gas swelling and constituent redistribution, (2) development of a microstructural model linking thermal and mechanical properties via in situ Raman and nanoindentation, (3) and mesoscale phase field modeling was coupled with the AEH method in the MOOSE framework was used to calculate the effective thermal conductivities of U-Zr fuels consisting of α-U and δ-UZr 2 heterogeneous microstructures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Machine learning prediction of the mechanical properties of refractory multicomponent alloys based on a dataset of phase and first principles simulation

In this work, a dataset including structural and mechanical properties of refractory multicomponent alloys was developed by fusing computations of phase diagram (CALPHAD) and density functional theory (DFT). The refractory multicomponent alloys, also named refractory complex concentrated alloys (CCAs) which contain 2–5 types of refractory elements were constructed based on Special Quasi-random Structure (SQS). The phase of alloys was predicted using CALPHAD and the mechanical property of alloys with stable and single body-centered cubic (BCC) at high temperature (over 1,500°C) was investigated using DFT-based simulation. As a result, a dataset with 393 refractory alloys and 12 features, including volume, melting temperature, density, energy, elastic constants, mechanical moduli, and hardness, were produced. To test the capability of the dataset on supporting machine learning (ML) study to investigate the property of CCAs, CALPHAD, and DFT calculations were compared with principal components analysis (PCA) technique and rule of mixture (ROM), respectively. It is demonstrated that the CALPHAD and DFT results are more in line with experimental observations for the alloy phase, structural and mechanical properties. Furthermore, the data were utilized to train a verity of ML models to predict the performance of certain CCAs with advanced mechanical properties, highlighting the usefulness of the dataset for ML technique on CCA property prediction.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Impact of Thermal Pretreatment Temperatures on Woody Biomass Chemical Composition, Physical Properties and Microstructure

Thermal pretreatment of biomass by torrefaction and low temperature pyrolysis has the potential for generating high quality and more suitable fuels. To utilize a model to describe the complex and dynamic changes taking place during these two treatments for process design, optimization and scale-up, detailed data is needed on the property evolution during treatment of well-defined individual biomass particles. The objectives of this study are to investigate the influence of thermal pretreatment temperatures on wood biomass biochemical compositions, physical properties and microstructure. Wild cherry wood was selected as a model biomass and prepared for this study. The well-defined wood particle samples were consecutively heated at 220, 260, 300, 350, 450 and 550 °C for 0.5 h under nitrogen. Untreated and treated samples were characterized for biochemical composition changes (cellulose, hemicellulose, and lignin) by thermogravimetric analyzer (TGA), physical properties (color, dimensions, weight, density and grindablity), chemical property (proximate analysis and heating value) and microstructural changes by scanning electron microscopy (SEM). Hemicellulose was mostly decomposed in the samples treated at 260 and 300 °C and resulted in the cell walls weakening resulting in improved grindability. The dimensions of the wood were reduced in all directions and shrinkage increased with increased treatment temperature and weight loss. With increased treatment temperature, losses of weight and volume increased and bulk density decreased. The low temperature pyrolyzed wood samples improved solid fuel property with high fuel ratio, which are close to lignite/bituminous coal. Morphology of the wood remained intact through the treatment range but the cell walls were thinner. Lastly, these results will improve the understanding of the property changes of the biomass during pretreatment and will help to develop models for process simulation and potential application of the treated biomass.

09 BIOMASS FUELS↗
DOE OSTI2024

The Effect of Interlayer Delay on the Heat Accumulation, Microstructures, and Properties in Laser Hot Wire Directed Energy Deposition of Ti-6Al-4V Single-Wall

Laser hot wire directed energy deposition (LHW-DED) is a layer-by-layer additive manufacturing technique that permits the fabrication of large-scale Ti-6Al-4V (Ti64) components with a high deposition rate and has gained traction in the aerospace sector in recent years. However, one of the major challenges in LHW-DED Ti64 is heat accumulation, which affects the part quality, microstructure, and properties of as-built specimens. These issues require a comprehensive understanding of the layerwise heat-accumulation-driven process–structure–property relationship in as-deposited samples. In this study, a systematic investigation was performed by fabricating three Ti-6Al-4V single-wall specimens with distinct interlayer delays, i.e., 0, 120, and 300 s. The real-time acquisition of high-fidelity thermal data and high-resolution melt pool images were utilized to demonstrate a direct correlation between layerwise heat accumulation and melt pool dimensions. The results revealed that the maximum heat buildup temperature of the topmost layer decreased from 660 °C to 263 °C with an increase to a 300 s interlayer delay, allowing for better control of the melt pool dimensions, which then resulted in improved part accuracy. Furthermore, the investigation of the location-specific composition, microstructure, and mechanical properties demonstrated that heat buildup resulted in the coarsening of microstructures and, consequently, the reduction of micro-hardness with increasing height. Extending the delay by 120 s resulted in a 5% improvement in the mechanical properties, including an increase in the yield strength from 817 MPa to 859 MPa and the ultimate tensile strength from 914 MPa to 959 MPa. Cooling rates estimated at 900 °C using a one-dimensional thermal model based on a numerical method allowed us to establish the process–structure–property relationship for the wall specimens. The study provides deeper insight into the effect of heat buildup in LHW-DED and serves as a guide for tailoring the properties of as-deposited specimens by regulating interlayer delay.

36 MATERIALS SCIENCE↗
DOE OSTI2022

CoSHA: Code for Stellar Properties Heuristic Assignment—for the MaStar Stellar Library

We introduce CoSHA: a Code for Stellar properties Heuristic Assignment. In order to estimate the stellar properties, CoSHA implements a Gradient Tree Boosting algorithm to label each star across the parameter space (T eff , $\mathrm{log}g$, [Fe/H], and [α/Fe]). We use CoSHA to estimate the stellar atmospheric parameters of 22,000 unique stars in the MaNGA Stellar Library (MaStar). To quantify the reliability of our approach, we run internal tests, using both the Göttingen Stellar Library (a theoretical library) and the first data release of MaStar, and external tests, by comparing the resulting distributions in the parameter space with the APOGEE estimates of the same properties. In summary, our parameter estimates span the ranges T eff = [2900, 12,000] K, $\mathrm{log}g=[-0.5,5.6]$, [Fe/H] = [-3.74, 0.81], and αM = [-0.22, 1.17]. We report internal (external) uncertainties of the properties of ${\sigma }_{{T}_{\mathrm{eff}}}\sim 43(240)$ K, ${\sigma }_{\mathrm{log}g}\sim 0.2(0.4)$, σ [Fe/H] ~ 0.16(0.24), and σ [α/Fe] ~ 0.09(0.08). These uncertainties are comparable to those of other methods with similar objectives. Despite the fact that CoSHA is not aware of the spatial distributions of these physical properties in the Milky Way, we are able to recover the main trends known in the literature. The catalog of physical properties for MaStar can be accessed online.

79 ASTRONOMY AND ASTROPHYSICS↗