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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Correlation‐Driven Magnetic Frustration and Insulating Behavior of TiF 3

The halide perovskite TiF 3 , renowned for its intricate interplay between structure, electronic correlations, magnetism, and thermal expansion, is investigated. Despite its simple structure, understanding its low‐temperature magnetic behavior has been a challenge. Previous theories propose antiferromagnetic ordering. In contrast, experimental signatures for an ordered magnetic state are absent down to 10 K. The current study has successfully reevaluated the theoretical modeling of TiF 3 , unveiling the significance of strong electronic correlations as the key driver for its insulating behavior and magnetic frustration. In addition, frequency‐dependent optical reflectivity measurements exhibit clear signs of an insulating state. The analysis of the calculated magnetic data gives an antiferromagnetic exchange coupling with a net Weiss temperature of order 25 K as well as a magnetic response consistent with aS = 1/2 local moment per Ti 3+ . Yet, the system shows no susceptibility peak at this temperature scale and appears free of long‐range antiferromagnetic order down to 1 K. Extending ab initio modeling of the material to larger unit cells shows a tendency for relaxing into a noncollinear magnetic ordering, with a shallow energy landscape between several magnetic ground states, promoting the status of this simple, nearly cubic perovskite structured material as a candidate spin liquid.

Materials Science↗
DOE OSTI2015

Distinct exciton dissociation behavior of organolead trihalide perovskite and excitonic semiconductors studied in a same device

The nonexcitonic character for organometal trihalide perovskites is demonstrated by examining the field-dependent exciton dissociation behavior. Moreover, it is found that photogenerated excitons can be effectively dissociated into free charges inside perovskite without the assistance of charge extraction layer or external field, which is a stark contrast to the charge-separation behavior in excitonic materials in the same photovoltaic operation system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Decoding Antenna Behavior in Metal—Organic Frameworks

Metal–organic frameworks (MOFs) define a solid-state platform for developing artificial photosystems. Efficient anisotropic exciton migrations in these frameworks entail “antenna behavior” that can power up the distal interior reaction centers (RC), driving charge separation between donor-acceptor pairs. Reminiscent of the natural light-harvesting complex, such processes can achieve high quantum yield by exploiting the vast interior surface of the porous crystallites. It is important to understand the optimum positioning of the RC site relative to the anisotropic exciton migration path within these frameworks. The efficiency of such antenna behavior is probed here through Stern–Volmer (SV) type analysis with a series of node-anchored redox quenchers, ferrocene-carboxylate, ferrocene acetate, and dinitrobenzoate. Decoding various intrinsic processes, this work constructs a revised SV formalism in solid assembly that hosts ultrafast anisotropic exciton migration to account for the intrinsic exciton hopping rate from the extrinsic electron transfer rate, and the dimension of effective quenching. In conclusion, this transformative understanding can be applied to other relevant solid-state assemblies.

Saha, Bapan [Southern Illinois University, Carbond↗
DOE OSTI2024

Comparison of the Effect of 2 at. % Additions of Nb and Ta on the 1100 °C Oxidation Behavior of Ni-6Al-(4,6,8) Cr Model Alloys

To continue improving alloy performance in harsh service environments, the development of alumina-forming nickel-based superalloys is essential. Current generations of these alloys heavily rely on the addition of refractory elements to enhance their mechanical properties at high temperatures; however, a systematic understanding of how such additions affect the overall oxidation behavior is still not well established, particularly from the standpoint of predicting the transition from internal to external alumina formation. The present work seeks to better understand the intrinsic effects that common minor additions of Ta and Nb have on the oxidation behavior of alumina-scale-forming γ-Ni model alloys. By combining a novel simulation approach with high-temperature oxidation experiments and advanced characterization techniques, the present study provides insightful details on the differing effects that 2 at. % addition of Ta and Nb have on the alumina scale formation of Ni-based alloys during 1100 °C oxidation.

Rodriguez, Rafael↗
DOE OSTI2023

Two-dimensional glass transition–like behavior of Janus particle–laden interface

Abstract Understanding the interactive behavior of Janus particles (JPs) is a growing field of research. The enhancement in binding energy, in comparison to homogenous particles, and the dual characteristic of JPs open up new possibilities for novel applications. In many such applications, interfacial materials become subjected to flows that produce dilational and shear stresses. Therefore, it is important to understand the impact that the Janus character brings to interfaces. In this work, we study the microstructure of two-dimensional (2D) JP monolayers formed at the air–water interface and examine the shear viscoelasticity with an interface rheometer that was adapted for in situ surface pressure control via a Langmuir trough. We extend concepts from bulk rheology to data obtained from interfacial rheology as a tool to understand and predict the monolayer’s viscoelastic behavior. Finally, by calculating the time relaxation spectrum from the measured 2D dynamic moduli, we conclude that a phenomenon similar to glass transition is taking place by analogy.

42 ENGINEERING↗
DOE OSTI2017

Concurrent multiscale modeling of microstructural effects on localization behavior in finite deformation solid mechanics

The heterogeneity in mechanical fields introduced by microstructure plays a critical role in the localization of deformation. In order to resolve this incipient stage of failure, it is therefore necessary to incorporate microstructure with sufficient resolution. On the other hand, computational limitations make it infeasible to represent the microstructure in the entire domain at the component scale. Here, the authors demonstrate the use of concurrent multiscale modeling to incorporate explicit, finely resolved microstructure in a critical region while resolving the smoother mechanical fields outside this region with a coarser discretization to limit computational cost. The microstructural physics is modeled with a high-fidelity model that incorporates anisotropic crystal elasticity and rate-dependent crystal plasticity to simulate the behavior of a stainless steel alloy. The component-scale material behavior is treated with a lower fidelity model incorporating isotropic linear elasticity and rate-independent J 2 plasticity. The microstructural and component scale subdomains are modeled concurrently, with coupling via the Schwarz alternating method, which solves boundary-value problems in each subdomain separately and transfers solution information between subdomains via Dirichlet boundary conditions. In this study, the framework is applied to model incipient localization in tensile specimens during necking.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Coupled Thermo-Hydrological-Mechanical-Chemical Behavior of Anisotropic Granite for Geologic Disposal of High-Level Radioactive Waste: A Core-Scale Laboratory Investigation

The coupled thermo-hydrological-mechanical-chemical (THMC) behavior of rock within an Excavation Damaged Zone (EDZ) is critical for the safety and long-term performance of a geological repository for high-level radioactive wastes. While many laboratory experiments have been conducted to investigate EDZ rocks, the flow and deformation characteristics resulting from anisotropic rock textures and microcrack distribution under triaxial loading and elevated temperatures remain poorly understood. Particularly, cracks at various scales serve as fast paths for fluid flow and solute transport and present as focal points of mechanical weakness, which complicate the coupled THMC processes in anisotropic EDZ rocks and challenge modeling predictions. Here, in this study, a series of core-scale experiments was conducted on three granite samples under repository-relevant conditions. These rock samples were obtained from the Grimsel Underground Research Laboratory (URL), featured by anisotropic minerals (represented by bedding layers) and microcrack distributions and coarse cm-scale grain sizes. During the experiments, samples were subjected to an elevated temperature at 90 °C and different triaxial loading conditions either by radial (normal to bedding layers) or axial (parallel to bedding layers) compaction. Water was injected into the samples, and the rock permeability evolutions and effluent water chemistry were monitored closely. For intact samples, thermal expansion of minerals at 90 °C resulted in a large, 75% irreversible permeability reduction and rock strengthening under radial compaction, while thermal impact was limited to a 15% permeability reduction under axial compaction. In contrast, for a sample containing open cracks, the growth of fractures during the experiment resulted in an abrupt permeability increase and fast failure at 90 °C. The effluent water chemistry indicates much more considerable mineral dissolution from large shear sliding than that in rocks dominated by mechanical compaction. These results helped better understand the coupled THMC processes in anisotropic rocks containing cracks, evaluate the behaviors of EDZ rocks, and predict the long-term evolution of EDZ for the performance of the repositories.

Coupled THMC processes↗
DOE OSTI2021

Explaining and predicting human behavior and social dynamics in simulated virtual worlds: reproducibility, generalizability, and robustness of causal discovery methods

Ground Truth program was designed to evaluate social science modeling approaches using simulation test beds with ground truth intentionally and systematically embedded to understand and model complex Human Domain systems and their dynamics Lazer et al. (Science 369:1060–1062, 2020). Our multidisciplinary team of data scientists, statisticians, experts in Artificial Intelligence (AI) and visual analytics had a unique role on the program to investigate accuracy, reproducibility, generalizability, and robustness of the state-of-the-art (SOTA) causal structure learning approaches applied to fully observed and sampled simulated data across virtual worlds. In addition, we analyzed the feasibility of using machine learning models to predict future social behavior with and without causal knowledge explicitly embedded. In this paper, we first present our causal modeling approach to discover the causal structure of four virtual worlds produced by the simulation teams—Urban Life, Financial Governance, Disaster and Geopolitical Conflict. Our approach adapts the state-of-the-art causal discovery (including ensemble models), machine learning, data analytics, and visualization techniques to allow a human-machine team to reverse-engineer the true causal relations from sampled and fully observed data. We next present our reproducibility analysis of two research methods team’s performance using a range of causal discovery models applied to both sampled and fully observed data, and analyze their effectiveness and limitations. We further investigate the generalizability and robustness to sampling of the SOTA causal discovery approaches on additional simulated datasets with known ground truth. Our results reveal the limitations of existing causal modeling approaches when applied to large-scale, noisy, high-dimensional data with unobserved variables and unknown relationships between them. We show that the SOTA causal models explored in our experiments are not designed to take advantage from vasts amounts of data and have difficulty recovering ground truth when latent confounders are present; they do not generalize well across simulation scenarios and are not robust to sampling; they are vulnerable to data and modeling assumptions, and therefore, the results are hard to reproduce. Finally, when we outline lessons learned and provide recommendations to improve models for causal discovery and prediction of human social behavior from observational data, we highlight the importance of learning data to knowledge representations or transformations to improve causal discovery and describe the benefit of causal feature selection for predictive and prescriptive modeling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Magnetic field-induced changes of lattice parameters and thermal expansion behavior of the CoMnSi compound

The crystal structure of the CoMnSi compound during zero-field cooling and field cooling from room temperature down to 200 K was studied using the synchrotron radiation X-ray diffraction technique. The results show that the lattice parameters and thermal expansion behavior of the sample are changed by the applied magnetic fields. The lattice contracts along the a axis, but expands along the b and c axes. Due to enlarged and anisotropic changes under a magnetic field of 6 T, the lattice shows an invar-like behavior along all three axes. Critical interatomic distances and bond angles also show large changes under the influence of such a high magnetic field. These magnetic field-induced changes of the lattice are discussed with respect to their contributions to the large magnetocaloric effect of the CoMnSi compound.

Kou, R. H.↗
DOE OSTI2017

Review: mechanical behavior of metal/ceramic interfaces in nanolayered composites—experiments and modeling

In this study, recent experimental and modeling studies in nanolayered metal/ceramic composites are reviewed, with focus on the mechanical behaviors of metal/nitrides interfaces. The experimental and modeling studies of the slip systems in bulk TiN are reviewed first. Then, the experimental studies of interfaces, including co-deformation mechanism by micropillar compression tests, in situ TEM straining tests for the dynamic process of the co-deformation, thickness-dependent fracture behavior, and interrelationship among the interfacial bonding, microstructure, and mechanical response, are reviewed for the specific material systems of Al/TiN and Cu/TiN multilayers at nanoscale. The modeling studies reviewed cover first-principles density functional theory-based modeling, atomistic molecular dynamics simulations, and mesoscale modeling of nanolayered composites using discrete dislocation dynamics. The phase transformation between zinc-blende and wurtzite AlN phases in Al/AlN multilayers at nanoscale is also reviewed. Finally, a summary and perspective of possible research directions and challenges are given.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Understanding the influence of carbon addition on the corrosion behavior and mechanical properties of Al alloy “covetics”

The recent invention of a new processing method for metals and alloys involving the addition of carbon has led to several reports demonstrating an enhancement in the mechanical properties of the materials known as covetics. In this work the corrosion behavior and mechanical properties of a 6061 aluminum-carbon covetic are investigated and explained. Covetic samples with carbon added were found to exhibit a corrosion potential 40-70mV higher than samples processed without the addition of carbon. However, the corrosion current density of the covetic with carbon added relative to samples without carbon added was also increased. Surface characterization following the corrosion testing using scanning electron microscopy, energy-dispersive X-ray spectroscopy, and X-ray diffraction revealed significant differences between the covetic with carbon added and the covetic parent material processed without carbon addition. After corrosion, the surface of the covetic with carbon added showed a alloying element rich surface morphology from the parent alloy and exhibited a smaller grain size than the material processed without carbon. Additionally, changes in the mechanical properties of the covetic were observed with both the hardness and the compressive strength of the covetic increasing as a result of carbon addition. Finally, the observed change in corrosion behavior and mechanical properties of the covetic with carbon added, along with the physical characterization, are consistent with the formation of a secondary phase in the alloy induced by carbon addition during the process used to make the covetic.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Universal Behavior of Quantum Spin Liquid and Optical Conductivity in the Insulator Herbertsmithite

We analyze optical conductivity with the goal to demonstrate experimental manifestation of a new state of matter, the so-called fermion condensate. Fermion condensates are realized in quantum spin liquids, exhibiting typical behavior of heavy-fermion metals. Measurements of the low-frequency optical conductivity collected on the geometrically frustrated insulator herbertsmithite provide important experimental evidence of the nature of its quantum spin liquid composed of spinons. To analyze recent measurements of the herbertsmithite optical conductivity at different temperatures, we employ a model of strongly correlated quantum spin liquid located near the fermion condensation phase transition. Our theoretical analysis of the optical conductivity allows us to expose the physical mechanism of its temperature dependence. We also predict a dependence of the optical conductivity on a magnetic field. We consider an experimental manifestation (optical conductivity) of a new state of matter (so-called fermion condensate) realized in quantum spin liquids, for, in many ways, they exhibit typical behavior of heavy-fermion metals. Measurements of the low-frequency optical conductivity collected on the geometrically frustrated insulator herbertsmithite produce important experimental evidence of the nature of its quantum spin liquid composed of spinons. To analyze recent measurements of the herbertsmithite optical conductivity at different temperatures, we employ a model of a strongly correlated quantum spin liquid located near the fermion condensation phase transition. Our theoretical analysis of the optical conductivity allows us to reveal the physical mechanism of its temperature dependence. We also predict a dependence of the optical conductivity on a magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Melt Flow Behavior and Processability of Polylactic Acid/Polystyrene (PLA/PS) Polymer Blends

The present investigation dealt with the flow behavior and processability of polylactic acid/polystyrene (PLA/PS) polymer blends using a capillary rheometer. For this purpose, PLA/PS blends with different ratios of the concentrations were prepared using a single screw extruder. The shear viscosity, shear stress, shear rate, power-law index, viscous activation energy at a constant shear stress, and elongational stress were determined. PLA/PS blends exhibited a typical shear-thinning behavior over the entire range of shear rates tested, and the viscosity values of the blends would tend to decrease with increasing amount of PLA. In addition, the polymer blend of 70 % PLA and 30 % PS was found to be relatively less sensitive to the processing temperature, implying that the extrusion process was more desirable for fabrication of PLA/PS polymer blend than the injection process.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Critical Behavior Near the Paramagnetic-Ferromagnetic Phase Transition in La{sub 1−x}Sr{sub x}CoO{sub 3} (x = 0.3 and x = 0.5) Cobaltites

In this work, we present the study of structural, magnetic and critical behavior of La{sub 1−x}Sr{sub x}CoO{sub 3} (x = 0.3 and 0.5) cobaltites. X-ray diffraction analysis using the Rietveld refinement shows that the sample La{sub 0.7}Sr{sub 0.3}CoO{sub 3} crystallizes in a rhombohedral distorted perovskite structure with R3̄c space group, while La{sub 0.5}Sr{sub 0.5}CoO{sub 3} exhibits both phases rhombohedric and cubic, with R3̄c and Pm3̄m space groups. Our samples exhibit thermo-magnetic irreversibility behavior in the magnetization data under a magnetic applied field of 0.05 T. The temperature dependence of magnetic susceptibility at higher temperatures for La{sub 0.7}Sr{sub 0.3}CoO{sub 3} sample reveals the presence of the Griffiths’ phase above the Curie temperature, while it follows the Curie–Weiss law perfectly for La{sub 0.5}Sr{sub 0.5}CoO{sub 3}. Different techniques including the modified Arrott plot, the Kouvel-Fisher method and the critical isotherm analysis have been used to analyze the paramagnetic-ferromagnetic phase transition. The values of the critical exponents associated to this transition were close to those expected in the mean-field model. The validity of the calculated critical exponents has been confirmed by the scaling equation of state. The determined critical exponents using various methods are found to follow the scaling equation with the magnetization data scaled into two different curves below and above the critical temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Orientation Behavior and Mechanism of Ag-doped GdBa2Cu3O7-δ Superconducting thin Films Derived by Metal Organic Deposition

Ag-doped GdBa{sub 2}Cu{sub 3}O{sub 7−δ} (GdBCO)-coated conductors are fabricated via a metal-organic process. The X-ray diffraction and scanning electron microscopy results show that the growth conditions of the GdBa{sub 2}Cu{sub 3}O{sub 7−δ} matrix are modified, resulting in less a-axis growth and much smoother surface morphology and finally giving rise to much improvement of superconducting performance in a wide range of processing parameters. The orientation behavior and mechanism of Ag-doped GdBCO films are investigated. To reasonably explain the orientation behavior of Ag-doped GdBCO films, a simple nucleation model for Ag-doped GdBCO is established, suggesting quasi-liquid phases are perfected by Ag. As a consequence, a-axis nucleation is suppressed and strong c-axis nucleation is achieved in a wider processing window.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

The Hysteresis Behavior of a Spin-1 Blume-Capel Nanoisland

The magnetic properties of a spin-1 Blume-Capel nanoisland are investigated by the use of the effective field theory based on the probability distribution technique. The influence of the random crystal field and the system parameters on the hysteresis behavior and on the magnetic properties of the nanoisland is examined. The results show a number of characteristic behaviors, such as the appearance of double, triple, quadruple, and even quintuple hysteresis loops for appropriate values of the system parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Magnetocaloric Effect and Critical Behavior Investigations in La{sub 0.45}Pr{sub 0.2}Sr{sub 0.35}MnO{sub 3} Manganite Oxide

Structural, magnetic, and magnetocaloric effect (MCE) properties and the critical behavior of the La{sub 0.45}Pr{sub 0.2}Sr{sub 0.35}MnO{sub 3} sample prepared by the sol–gel method have been investigated. The X-ray diffraction characterization reveals that our sample crystallizes in the orthorhombic structure with Pnma space group. Magnetization versus temperature measurement shows that our compound exhibits a ferromagnetic–paramagnetic transition. The Curie temperature is found to be 348 K. Close to this temperature, the maximum values of the magnetic entropy change (ΔS{sub M}) and the relative cooling power (RCP) are found to be 2.84 J/kg/K and 230 J/K under µ{sub 0}H = 5 T, respectively. The Arrott plots revealed that this compound exhibits a second-order magnetic phase transition at T{sub C}. The critical behavior has been investigated by several techniques which are the modified Arrott plot method, the Kouvel–Fisher method, and the critical isotherm analysis. The obtained critical exponents β, γ, and δ are consistent with those predictions of the mean-field model. Their reliability was confirmed by Widom’s scaling relation, as well as the universal scaling hypothesis.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effect of Zn Concentration on the Structure, Morphology, and Magnetic Behavior of Ni{sub 1 − x}Zn{sub x}Fe{sub 2}O{sub 4} Ferrofluid

In this work, we investigated the effect of doping zinc ions onto nickel ferrite upon the structure, morphology, and magnetic properties of Ni{sub 1 − x}Zn{sub x}Fe{sub 2}O{sub 4} ferrite nanoparticles (x = 0, 0.25, and 0.75) prepared via co-precipitation method. X-ray diffraction analysis showed the presence of the most intense peak corresponding to the (311) crystallographic orientation of NiFe{sub 2}O{sub 4} cubic spinel phase, and the crystallite size obtained from Scherrer formula increased from 6.8 to 11.2 nm when the Zn concentration increases from x = 0 to x = 0.75. Fourier transform infrared spectroscopy analysis confirmed the presence of a prominent band associated to the vibrations of metal ions, as a feature of spinel ferrite phase formation, observing that their band positions were very sensitive to Zn doping concentration. Transmission electron microscopy studies allowed to determinate that for all Zn concentrations, the particle sizes are around 15 nm. The magnetic properties were studied by using the vibrating sample magnetometer at room temperature. The results reveal superparamagnetic behavior determined by the shape of the hysteresis loop, presenting decreased coercive magnetic field and increased saturation magnetization, with increased zinc concentration. Additionally, from field cooling and zero field cooling curves, we can observe the typical behavior of the blocking process assembly of superparamagnetic nanoparticles. Alternate current susceptibility measurements show that the blocking temperature is frequency dependent and shifts toward higher temperatures by increasing the frequency, a characteristic of superparamagnetic, and glassy systems. Furthermore, τ{sub 0}, related to the jump attempt frequency of the magnetic moment of the nanoparticle between the opposite directions of the magnetization easy axis, is in the range of 2 × 10{sup −10} and 7 × 10{sup −13} s for the three different Zn concentrations, which agrees with characteristic of non-interacting superparamagnetic systems.

36 MATERIALS SCIENCE↗