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NASA NTRS1997

The Effect of Gravity on the Combustion of Bulk Metals

In recent years, metal combustion studies at the University of Colorado have focused on the effects of gravity (g) on the ignition and burning behavior of bulk metals. The impetus behind this effort is the understanding of the ignition conditions and flammability properties of structural metals found in oxygen (O2) systems for space applications. Since spacecraft are subjected to higher-than-1g loads during launch and reentry and to a zero-gravity environment while in orbit, the study of ignition and combustion of bulk metals at different gravitational accelerations is of great practical concern. From the scientific standpoint, studies conducted under low gravity conditions provide simplified boundary conditions, since buoyancy is removed, and make possible the identification of fundamental ignition and combustion mechanisms. This investigation is intended to provide experimental verification of the influence of natural convection on the burning behavior of metals. In addition, the study offers the first findings of the influence of gravity on ignition of bulk metals and on the combustion mechanism and structure of metal-oxygen, vapor-phase diffusion flames in a buoyancy-free environment. Titanium (Ti) and magnesium (Mg) metals were chosen because of their importance as elements of structural materials and their simple chemical composition-pure metals instead of multicomponent alloys to simplify chemical and spectroscopic analyses. In addition, these elements present the two different combustion modes observed in metals: heterogeneous or surface burning (for Ti) and homogeneous or gas-phase reaction (for Mg). Finally, Mg, Ti, and their oxides exhibit a wide range of thermophysical and chemical properties. Metal surface temperature profiles, critical and ignition temperatures, propagation rates, burning times, and spectroscopic measurements are obtained under normal and reduced gravity. Visual evidence of all phenomena is provided by high-speed photography.

Branch, Melvyn C.↗

DOE OSTI2025

Effect of particle size and moisture on flow performance of loblolly pine anatomical fractions: Experimental findings and model predictions

The rising energy demand has highlighted biomass as a promising next-generation energy source. However, commercializing biomass-derived energy faces challenges, particularly in handling biomass feedstock. Factors like particle size, shape, moisture content, and surface roughness significantly impact biomass flowability. This study addresses a crucial knowledge gap by examining the effects of particle size and moisture content on the flow behavior and shear properties of different anatomical fractions of loblolly pine (Pinus taeda). The bulk shear behavior was examined using a Schulze ring shear tester, while flow performance was tested through gravity-driven flow experiments in a variable wedge-shape hopper. Results were incorporated into empirical and machine learning-based flow prediction models to evaluate their accuracy and limitations. The study found that samples with higher moisture content show higher unconfined yield strength. The critical arching distance increased with particle size, e.g., from approximately 13 and 33 mm for 2- and 6-mm whole chips, respectively at a 32-degree inclination angle. Conversely, the flow rate decreased for a given hopper opening as particle size increased. For instance, at a 60-mm hopper opening and a 32-degree inclination angle, the mass flow rates for 2- and 6-mm whole chips were 7.83 and 6.42 tonne/h, respectively. The empirical model consistently overpredicted the mass flow rate for all anatomical fractions, while the machine learning model more accurately predicted the central tendency of flow rate but was insensitive to varying tissue proportions. These novel findings provide comprehensive characterization of anatomical fractions, reveal significant combined effects of particle size and moisture content on biomass flow behavior, and demonstrate a better predictive accuracy of a machine learning model, all of which are useful for optimizing material handling strategies and biomass utilization technologies in the industry.

09 - BIOMASS FUELS↗

DOE OSTI2022

Nonperturbative study of bulk photovoltaic effect enhanced by an optically induced phase transition

Solid systems with strong correlations and interactions under light illumination have the potential for exhibiting interesting bulk photovoltaic behavior in the non-perturbative regime, which has remained largely unexplored in the past theoretical studies. We investigate the bulk photovoltaic response of a perovskite manganite with strongly coupled electron-spin-lattice dynamics, using real-time simulations performed with a tight-binding model. The transient changes in the band structure and the photoinduced phase transitions, emerging from spin and phonon dynamics, result in a nonlinear current versus intensity behavior beyond the perturbative limit. The current rises sharply across a photoinduced magnetic phase transition, which later saturates at higher light intensities due to excited phonon and spin modes. The predicted peak photoresponsivity is orders of magnitude higher than other known ferroelectric oxides such as BiFeO$_3$. We disentangle phonon-and spin-assisted components to the ballistic photocurrent, showing that they are comparable in magnitude. Our results illustrate a promising alternative way for controlling and optimizing the bulk photovoltaic response through the photoinduced phase transitions in strongly-correlated systems.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

Topological and symmetry-enriched random quantum critical points

In this work, we study how symmetry can enrich strong-randomness quantum critical points and phases, and lead to robust topological edge modes coexisting with critical bulk fluctuations. These are the disordered analogs of gapless topological phases. Using real-space and density matrix renormalization group approaches, we analyze the boundary and bulk critical behavior of such symmetry-enriched random quantum spin chains. We uncover a new class of symmetry-enriched infinite randomness fixed points: while local bulk properties are indistinguishable from conventional random singlet phases, nonlocal observables, and boundary critical behavior are controlled by a different renormalization group fixed point. We also illustrate how such new quantum critical points emerge naturally in Floquet systems.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

Synchrotron micro-computed tomography analysis of neutron-irradiated U-Mo fuel

The three-dimensional (3D) microstructure of neutron-irradiated uranium-10 wt.% molybdenum (U-10Mo) fuel with a burn-up of 9.8 × 10 21 fissions/cm 3 was characterized using a novel, multi-modal synchrotron micro-computed tomography approach combining propagation-based phase-contrast enhanced and absorption contrast techniques. The porosity development, porosity interconnectedness, swelling, composition, local thickness of the zirconium (Zr) diffusion barrier, and the influence of the fuel–cladding interaction on the local composition and pore morphology, were uniquely determined in 3D. Two cuboids were produced using a focused ion beam-scanning electron microscope at the Zr diffusion barrier–fuel interface and in the bulk fuel. The bulk fuel sample swelled by 53.3 [+9.7/−3.1]%, while the fuel near the Zr–fuel interface swelled by 63.3 [+14.7/−7.2]%. The average local thickness of the Zr diffusion barrier decreased by 53 %, compared to the expected pre-irradiated thickness. Four pore morphology regions were identified initiating parallel to the fuel–Zr interaction region: (1) an interaction layer of suppressed porosity, (2) a layer of elongated and interconnected porosity, (3) a transition zone of low porosity, and (4) a layer of unoriented porosity representative of the bulk fuel behavior. The increase in porosity near the diffusion barrier corresponded to a higher U concentration compared to that in the bulk fuel. The interconnected porosity in the fuel near the diffusion barrier was extensive and oriented parallel to the diffusion barrier, while the bulk fuel had more compact and isolated pore networks. The interaction layer, despite having suppressed porosity, was nearly 100 wt.% U. Porosity suppression at the diffusion barrier corresponds to the expected reduction in radiation-driven diffusion of Xe at the interface despite the anticipated increase in fission product nucleation originating from a higher U concentration. In conclusion, the novel 3D insights of the porosity, swelling, and compositional variations characterized herein can improve the fidelity of fuel performance codes for proliferation-resistant fuels for research and test reactors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Temperature-dependent deformation behavior of a CuZr-based bulk metallic glass composite

In this study, the effect of cryogenic testing temperatures on the deformation behavior of a CuZr-based bulk metallic glass composite (BMGC) has been investigated using in situ high energy X-ray diffraction. The yield strength and work-hardenability of the studied BMGC show an increasing trend from 298 K to 153 K. A higher yield strength at a lower temperature can be attributed to the larger difference in the volume shrinkage between the crystalline phase and the amorphous matrix. The increasing martensitic transformation degree of the crystalline phase from 298 K to 153 K results in the enhanced work-hardenability. These results lead to a better understanding of the temperature dependence of phase-transformation induced plasticity in CuZr-based BMGCs. (C) 2020 Elsevier B.V. All rights reserved.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Mixed-anion electrolytes: from bulk speciation to interfacial dynamics in divalent metal electrodeposition

Mixing anions is emerging as a promising strategy for multivalent electrolyte design, allowing for adjustment of the solvation structure of bulk cations and enhancing the efficiency of electrochemical processes (e.g. metal deposition for batteries and catalysis). Further progress in electrolyte development requires a fundamental understanding of how tailored electrolyte speciation in mixed anion systems can modify the dynamic electrochemical interface during metal cycling. In this study, we present an anode-focused mechanistic study of exemplar Mg electrolytes containing three different secondary anions, correlating electrochemical behavior with bulk speciation and operando interfacial dynamics. Electrospray Ionization-Mass Spectrometry (ESI-MS) results reveal a general trend of forming mixed anion contact ion pairs (CIPs) across various anions, with the extent of ion pairing influenced by the association strength of the secondary anion. Operando multiharmonic electrochemical quartz crystal microbalance with dissipation (EQCM-D) reveals how these bulk species influence interfacial mass uptake, viscoelasticity, and solvent-coupled hydrodynamic behavior during deposition and stripping. The results indicate that Mg-containing ion pairs and solvated complexes shape adsorption, nucleation, and deposit growth, leading to distinct anion-dependent interphases ranging from more permeable, solvent-coupled layers to relatively compact and rigid deposits. This work establishes a quantitative link between bulk speciation and interfacial dynamics in divalent metal electrodeposition and provides mechanistic guidance for electrolyte design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Correlation Between Microscopic Current Fluctuations Observed at Ultra-Microelectrodes and Macroscopic Bulk Electrolysis Performance in Redox-Active Microemulsions

Microemulsions (μEs) have been proposed as redox flow battery (RFB) electrolytes that maximize ionic conductivity and charge capacity by synergizing two immiscible phases. However, charge transfer during electrolysis in μEs is poorly understood. Here, we show that ultramicroelectrode electrolysis of ferrocene-loaded μEs –20%, 60%, and 90% water - reveals stochastic current fluctuations. These are differentiated in the scanning electrochemical microscopy (SECM) geometry, where power spectral density analysis showed distinct changes in the frequency contributions. SECM in the substrate generation-tip collection mode showed that fluctuations arise under mass-transfer control. Significant differences in the diffusion coefficient of ferrocene species were deducted from SECM approach curves, suggesting phase transfer behavior. Using bulk electrolysis, we calculated the charge accessibility and cycling behavior in the μEs. A decrease in the stochastic behavior of the μEs seems to correlate to a higher accessibility and cycling performance, with the 90% water μE displaying the best reversibility and the 60% the lowest. Altogether, these results suggest that Marangoni-type convection driven by concentration gradients and/or μE restructuring during charge transfer play a role in the electrochemical performance of μEs. This presents opportunities for screening and diagnosing the performance of these emerging RFB electrolytes.

25 ENERGY STORAGE↗

DOE OSTI2025

Direct Imaging of Hydrogen‐Driven Dislocation and Strain Field Evolution in a Stainless Steel Grain

Hydrogen embrittlement (HE) poses a significant challenge to the durability of materials used in hydrogen production and utilization. Disentangling the competing nanoscale mechanisms driving HE often relies on simulations and electron-transparent sample techniques, limiting experimental insights into hydrogen-induced dislocation behavior in bulk materials. This study employs in situ Bragg coherent X-ray diffraction imaging to track three-dimensional (3D) dislocation and strain field evolution during hydrogen charging in a bulk grain of austenitic 316 stainless steel. Tracking a single dislocation reveals hydrogen-enhanced mobility and relaxation, consistent with dislocation dynamics simulations. Subsequent observations reveal dislocation unpinning and climb processes, likely driven by osmotic forces. Additionally, nanoscale strain analysis around the dislocation core directly measures hydrogen-induced elastic shielding. These findings experimentally validate theoretical predictions and offer mechanistic insights into hydrogen-driven dislocation behavior. The quantified nanoscale phenomena serve as critical inputs for multiscale modeling frameworks to predict bulk material responses and accelerate the development of HE-resistant alloys.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Energetics of silicon in the bulk and near surfaces of tungsten: a first-principles study

Abstract Siliconization of the tokamak walls is a candidate method to improve plasma confinement in fusion tokamaks containing tungsten plasma facing components (W PFCs). To understand the interactions of silicon (Si) with W, the Si behavior in bulk W, and near three low-index W surfaces ((100), (110) and (111)) has been investigated using first-principles density functional theory. In bulk W, Si interstitial atoms have a low solution ability and high mobility, and Si atoms can be strongly trapped by W vacancies. The interaction between two Si adatoms is responsible for the stability of adatom superstructures on W surfaces, consistent with previous experimental observation (Tsong and Casanova 1981 Phys. Rev. Lett. 47 113). Although the coverage dependence of Si adsorption and diffusion energetics on surfaces is related to surface orientation, the W(110) surface has lower Si adsorption affinity and higher Si diffusivity than either the W(111) or W(100) surfaces. The most stable Si adatom superstructure on W surfaces is: square c(2 × 2) pattern on W(100) covered with 0.5 ML Si; rectangular c(4 × 2) pattern on W(110) with 0.25 ML Si; and rhombus p(1 × 1) pattern on W(111) with 1 ML Si. The coverage dependence of Si mobility on/toward W surfaces is generally related to the stability of the Si superstructures as a function of coverage on each surface. Interestingly, Si adatoms prefer to transport below the surface and into W subsurface by an exchange mechanism with W atoms, indicating the likelihood of epitaxial growth of W silicide layers on W surfaces during the operation of W PFCs.

Yang, L. (ORCID:0000000322166071)↗

NASA NTRS1979

Fatigue behavior of SiC reinforced titanium composites

The low cycle axial fatigue properties of 25 and 44 fiber volume percent SiC/Ti(6Al-4V) composites were measured at room temperature and at 650 deg C. The S-N curves for the composites showed no anticipated improvement over bulk matrix behavior at room temperature. Although axial and transverse tensile strength results suggest a degradation in SiC fiber strength during composite fabrication, it appears that the poor fatigue life of the composites was caused by a reduced fatigue resistance of the reinforced Ti(6Al-4V) matrix. The reduced matrix behavior was due, to the presence of flawed and fractured fibers created near the specimen surfaces by preparation techniques and to the large residual tensile stresses that can exist in fiber reinforced matrices. The effects of fatigue testing at high temperature are discussed.

Bhatt, R. T.↗

DOE OSTI2026

Investigating the Role of Polymer Architecture in Poly(methyl methacrylate) Depolymerization

Advanced architectures in polymers have garnered traction within the last two decades due to their distinct and tunable properties compared to linear analogs. However, the effects of architecture on nascent polymethacrylate depolymerization strategies remain underexplored. Herein, we investigate the depolymerization behavior of poly(methacrylate)-based star copolymers synthesized via a core-first approach. By incorporating either labile chain-end or pendent-group triggers, we demonstrate the first direct comparison of bulk depolymerization behaviors in star versus linear methacrylate copolymers under matched conditions. While pendent-triggered systems required higher loadings of N-(methacryloxy)phthalimide methacrylate (PhthMA) to achieve similar mass loss compared to linear copolymers, chain-end-initiated depolymerization showed enhanced efficiency of monomer liberation in the star topology. Furthermore, these findings highlight the importance of considering macromolecular architecture in designing sustainable polymers and provide actionable guidelines for installing depolymerization triggers based on polymer topology.

Copolymers↗

NASA NTRS1978

Tribological properties of surfaces

The real area of contact between two solid surfaces is only a small portion of the apparent area. Deformation of these areas can result in solid state contact through surface films. For clean solid to solid contact strong adhesive bonding occurs across the interface. Under these conditions many properties of the solid such as the metallurgical and chemical nature of metals can influence adhesion, friction, and wear behavior. The presence of gases, liquids, and solid films on the surface of solids alter markedly tribological characteristics. These surface films can also considerably change the mechanical effects of solid state contact on bulk material behavior.

Buckley, D. H.↗

NASA NTRS1978

Tribological properties of surfaces

Buckley, D. H.↗

NASA NTRS1979

Fatigue behavior of SiC reinforced titanium composites

The low cycle axial fatigue properties of 25 and 44 fiber volume percent SiC/Ti(6Al-4V) composites were measured at room temperature and at 650 C. At room temperature, the S-N curves for the composites showed no anticipated improvement over bulk matrix behavior. Although axial and transverse tensile strength results suggest a degradation in SiC fiber strength during composite fabrication, it appears that the poor fatigue life of the composites was caused by a reduced fatigue resistance of the reinforced Ti(6Al-4V) matrix. Microstructural studies indicate that the reduced matrix behavior was due, in part, to the presence of flawed and fractured fibers created near the specimen surfaces by preparation techniques. Another possible contributing factor is the large residual tensile stresses that can exist in fiber-reinforced matrices. These effects, as well as the effects of fatigue testing at high temperature, are discussed.

Bhatt, R. T.↗

DOE OSTI2021

Phase transitions and critical behavior in hadronic transport with a relativistic density functional equation of state

We develop a flexible, relativistically covariant parametrization of the dense nuclear matter equation of state suited for inclusion in computationally demanding hadronic transport simulations. Within an implementation in the hadronic transport code smash, we show that effects due to bulk thermodynamic behavior are reproduced in dynamic hadronic systems, demonstrating that hadronic transport can be used to study critical behavior in dense nuclear matter, both at and away from equilibrium. We also show that two-particle correlations calculated from hadronic transport simulation data follow theoretical expectations based on the second-order cumulant ratio, and constitute a clear signature of the crossover region above the critical point.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

<i>Finite Element Modeling of Biomass Hopper Flow</i>

The hopper is one of the widely used biomass handling devices that channels the bulk biomass from storage to the subsequent handling systems. Although Jenike's approach has been successfully used for hoppers handling grains and other agricultural produces for decades, designing a hopper, ensuring reliable biomass handling is found to be challenging. This study aims to address this engineering problem with alternative constitutive material models concerning the flow behavior of bulk solids. Finite element modeling is an approach that allows for implementing different material models. Underlying constitutive theories of different material models assist in investigating the mechanical behavior of a particulate system, including the flow characteristics of ground biomass. This study demonstrates hopper flow models of two types of biomass, i.e., ground corn stover and Douglas fir, with the Mohr-Coulomb model, which is based on Jenike's approach, modified Cam-Clay model, and Drucker-Prager/Cap model. The modeling results are compared with hopper flow experiments to highlights the advantages and shortfalls of each constitutive biomass flow model.

09 BIOMASS FUELS↗

DOE OSTI2025

The role of specimen size and grain boundary characteristics in the yield strength of tungsten in microtensile tests

To effectively use the measured properties from small-scale tensile tests for bulk material performance predictions, it is essential to understand the threshold of specimen size-effect strengthening and the interaction between dislocations and microstructures within miniaturized specimens. This study uses pure tungsten to investigate the size effect in terms of specimen size, grain size, and grain boundary characteristics relative to the yield strength of tungsten at room temperature. We evaluate the transition from miniaturized specimen properties to bulk properties and the deformation behavior through small-scale tensile tests of three specimen sizes (large: 80 × 100 × 233 µm³; medium: 7 × 7 × 18 µm³; and small: 2 × 2 × 5 µm³). The testing results reveal that the small and medium specimens exhibit high yield strength with ductile behavior, while the large specimens exhibit brittle failure, consistent with the room temperature strength of tungsten, indicating bulk behavior. We further explore the specimen size-effect sensitivity to yield stress and the scaling relationship between yield strength and the number of grains involved in the deformation. A power-law relationship with the exponent value of approximately -0.5 was found in the yield strength–grain number scaling, implying the Hall-Petch like behavior. A minimum of 7–17 effective grain boundaries across the tensile gauge dimension is required to accurately measure bulk properties.

36 - MATERIALS SCIENCE↗